Gaussian 09 GINC-KIMIK2019 CBGUSER 000222712 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:16,14,12,9,17,8,19,15,7,18,11,10,13,6,5,4,3,1,2/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:38O1O1NNN2CCCCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s8;s1s4s6;s5s6;s9;s2s3s4;s12;s11;s14;s15;s5;s17s18;s7;s7;s8;s8;s9;s9;s3;s12;s12;s4;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20881.inp" -scrdir="/scratch/" chk=000222712.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 000222712 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 10 13 6 13 26 10 13 29 11 18 7 10 11 8 20 21 9 22 23 12 24 25 15 14 27 28 16 30 31 17 32 33 34 35 19 36 19 37 38 1.2037 1.2042 1.4966 1.4165 1.024 1.4118 1.4469 1.0164 1.3614 1.3571 1.5411 1.5717 1.526 1.5327 1.1111 1.1104 1.5346 1.1084 1.1078 1.5344 1.1076 1.1072 1.4062 1.5352 1.107 1.1073 1.527 1.1076 1.1078 1.3976 1.0935 1.0958 1.0959 1.0961 1.3975 1.0911 1.4049 1.0971 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 10 10 13 11 3 3 3 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 8 8 8 12 12 24 1 1 4 5 5 6 9 9 9 14 14 27 2 2 3 12 12 12 16 16 30 11 11 17 14 14 14 33 33 34 15 15 19 5 5 19 17 17 18 3 3 3 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 13 26 26 13 29 29 18 7 10 11 10 11 11 8 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 4 6 6 6 15 15 14 27 28 27 28 28 3 4 4 16 30 31 30 31 31 17 32 32 33 34 35 34 35 35 19 36 36 19 37 37 18 38 38 111.4571 117.6719 119.8529 112.3127 124.7422 122.905 118.202 110.3676 102.3736 113.7569 109.1456 111.5083 109.2348 113.0436 109.0428 108.7995 109.4585 110.2194 106.0296 110.9905 109.9087 110.322 109.8648 109.9025 105.7204 111.232 109.9671 110.052 109.779 109.8372 105.8325 125.3423 128.3815 106.2758 116.9243 122.5123 120.5548 111.4436 110.0387 109.9773 109.7764 109.7459 105.6993 128.3668 124.9002 106.6067 111.6734 109.907 109.8714 109.7065 109.6824 105.8329 118.5392 120.5872 120.869 111.1728 111.6625 111.6269 107.4042 107.3695 107.3716 119.5264 120.0653 120.4082 122.6341 115.8544 121.5114 118.5858 120.9359 120.4781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 13 26 26 26 6 6 26 26 13 13 29 29 10 10 29 29 18 18 11 11 3 3 3 10 10 10 11 11 11 3 3 7 7 11 11 3 3 7 7 10 10 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 6 6 9 9 9 27 27 27 28 28 28 12 12 12 30 30 30 31 31 31 11 11 32 32 15 15 36 36 5 5 37 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 13 13 13 13 10 10 10 10 13 13 13 13 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 7 10 11 7 10 11 2 4 2 4 1 6 1 6 2 3 2 3 6 15 19 37 8 20 21 8 20 21 8 20 21 1 4 1 4 1 4 5 15 5 15 5 15 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 14 27 28 14 27 28 14 27 28 17 32 17 32 16 30 31 16 30 31 16 30 31 33 34 35 33 34 35 33 34 35 19 36 19 36 18 38 18 38 17 38 17 38 126.0216 9.9428 -107.7714 -89.8799 154.0412 36.327 174.3344 -9.6407 31.1167 -152.8584 -178.6796 1.0808 -0.9321 178.8283 -178.6575 5.1424 3.5471 -172.653 -178.9559 -0.02 0.1333 -179.8408 70.065 -51.9262 -167.1454 -178.167 59.8417 -55.3775 -57.3937 -179.3849 65.3959 173.3234 -6.4273 56.3649 -123.3857 -65.7882 114.4611 -18.5304 162.5116 107.0737 -71.8843 -132.2051 48.8368 179.7109 -58.5507 57.6438 -58.5314 63.2071 179.4016 57.7143 179.4527 -64.3528 -179.8638 58.3057 -57.9015 58.3721 -63.4584 -179.6656 -57.5527 -179.3832 64.4096 179.9673 57.9486 -58.095 -58.0928 179.8884 63.8448 57.8804 -64.1383 179.8181 -0.0375 179.1931 178.8608 -1.9086 179.979 -58.027 58.0404 -57.8507 64.1432 -179.7894 57.9076 179.9016 -64.031 -179.9508 60.1164 -60.0862 57.9399 -61.9929 177.8045 -57.9034 -177.8361 61.9612 -0.0155 179.8838 -179.2438 0.6555 0.1205 179.9724 -179.7785 0.0734 -0.1849 179.9625 179.7878 -0.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10197 LenP2D= 32651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.17D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00300 0.00309 0.00310 0.00331 0.00409 0.00467 0.00518 0.00897 0.01224 0.01319 0.01501 0.02041 0.02064 0.02089 0.02098 0.02120 0.02127 0.02195 0.02581 0.03374 0.03422 0.03453 0.03489 0.03568 0.04332 0.04762 0.04776 0.04794 0.04814 0.04841 0.05486 0.05560 0.05652 0.06115 0.08109 0.08204 0.08367 0.08388 0.08411 0.08612 0.11992 0.12105 0.12236 0.12242 0.12266 0.12459 0.13746 0.15874 0.15959 0.16000 0.16000 0.16001 0.16002 0.16006 0.16073 0.19200 0.21698 0.21902 0.21905 0.21948 0.21999 0.22383 0.22462 0.23657 0.24397 0.24617 0.25191 0.25751 0.27650 0.28502 0.28961 0.29021 0.29058 0.29537 0.30266 0.30891 0.31429 0.32502 0.32654 0.32793 0.32839 0.32854 0.32872 0.32882 0.32893 0.32914 0.33104 0.34012 0.34131 0.34164 0.34274 0.34448 0.34697 0.35095 0.36646 0.39837 0.41239 0.41921 0.43589 0.43986 0.45039 0.45081 0.45796 0.51432 0.52606 0.75504 1.02859 RFO step: Lambda=-1.03590111D-06. 1 2 3 0.00131480 0.00000107 0.00000000 0.00000236 0.00000226 0.00000226 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.37277 2.36577 2.78597 2.62222 1.93281 2.62928 2.72254 1.92820 2.58334 2.57803 2.96396 2.94691 2.90637 2.91373 2.09357 2.09253 2.92157 2.09394 2.09273 2.91995 2.09752 2.09783 2.67509 2.92103 2.09791 2.09750 2.91756 2.09601 2.09601 2.66810 2.06793 2.08894 2.09080 2.09068 2.67261 2.06934 2.66918 2.07036 2.06777 1.97859 2.07570 2.12001 1.97704 2.17724 2.12808 2.06167 1.96467 1.78214 1.93098 1.87908 1.93224 1.97018 1.99444 1.87865 1.87548 1.91073 1.93136 1.86828 1.95257 1.91010 1.92310 1.90747 1.90723 1.86105 1.97115 1.91033 1.90880 1.90705 1.90766 1.85525 2.22235 2.21439 1.84550 2.01448 2.14280 2.12511 1.97590 1.90866 1.90876 1.90608 1.90614 1.85435 2.25958 2.18577 1.83783 1.97062 1.90551 1.90540 1.91234 1.91163 1.85473 2.06736 2.09022 2.12536 1.94645 1.93746 1.93690 1.88125 1.88109 1.87790 2.08146 2.09791 2.10381 2.14638 2.02332 2.11348 2.06668 2.11825 2.09825 2.04408 0.03408 -2.06699 -1.57428 2.69890 0.59783 3.06777 -0.07107 0.41650 -2.72234 3.12206 -0.06401 0.02355 3.12066 -3.05398 0.08501 0.04590 -3.09829 -3.09976 -0.00045 -0.00271 3.14054 1.10343 -1.02265 -3.02956 3.05404 0.92796 -1.07895 -1.06799 3.08911 1.08220 3.11575 0.01837 1.04402 -2.05336 -1.09392 2.09189 -0.38092 2.80249 1.80958 -1.29020 -2.36570 0.81770 -3.12524 -1.00852 1.03254 -1.01686 1.09985 3.14091 1.03827 -3.12820 -1.08714 -3.14049 1.01394 -1.01205 1.02446 -1.10430 -3.13028 -1.00599 -3.13475 1.12245 3.13438 1.00483 -1.01911 -1.01820 3.13543 1.11149 1.00530 -1.12426 3.13499 0.00544 3.12357 3.10211 -0.06294 3.14097 -1.01051 1.01025 -1.01123 1.12049 3.14124 1.00980 3.14152 -1.12092 -3.13846 1.04661 -1.04091 1.01686 -1.08126 3.11440 -1.01124 -3.10936 1.08630 -0.00724 3.13028 -3.12487 0.01264 0.00433 -3.14022 -3.13317 0.00546 0.00075 -3.13791 3.14060 0.00193 0.00027 0.00037 -0.00018 -0.00008 0.00002 -0.00009 -0.00008 0.00004 0.00013 0.00003 -0.00004 0.00004 0.00025 -0.00005 0.00002 -0.00005 0.00006 0.00000 0.00003 0.00007 0.00001 0.00002 0.00005 0.00006 0.00002 0.00002 0.00007 0.00001 0.00001 0.00009 0.00000 0.00007 0.00007 0.00007 0.00011 0.00002 0.00002 0.00000 0.00003 0.00009 0.00005 -0.00014 0.00006 -0.00007 0.00001 0.00004 0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00012 -0.00007 -0.00005 0.00014 -0.00009 -0.00005 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00009 -0.00007 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00005 -0.00004 -0.00004 0.00001 0.00005 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 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0.00006 -0.00007 0.00002 0.00011 -0.00002 -0.00002 0.00008 -0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 -0.00002 -0.00012 -0.00023 -0.00013 -0.00025 -0.00016 -0.00023 -0.00005 -0.00011 0.00036 0.00042 0.00008 0.00015 0.00031 0.00040 -0.00047 0.00001 0.00016 -0.00022 -0.00038 0.00010 0.00018 0.00005 -0.00028 0.00025 0.00085 -0.00013 0.00006 -0.00014 0.00018 0.00000 0.00007 0.00021 0.00003 0.00008 0.00014 0.00019 0.00007 0.00007 0.00023 0.00004 0.00003 0.00021 0.00001 0.00020 0.00020 0.00020 0.00026 0.00007 0.00006 -0.00001 0.00008 0.00025 0.00010 -0.00121 0.00019 -0.00039 0.00021 0.00015 0.00038 -0.00017 0.00010 0.00006 0.00027 -0.00070 0.00008 -0.00032 0.00020 0.00013 -0.00038 0.00032 0.00005 -0.00019 0.00000 -0.00001 0.00006 0.00009 0.00027 -0.00014 0.00000 -0.00011 -0.00005 0.00001 0.00036 -0.00022 -0.00011 0.00022 -0.00027 0.00004 0.00032 -0.00008 -0.00012 -0.00008 -0.00013 0.00006 -0.00017 0.00039 -0.00022 0.00025 -0.00011 -0.00016 0.00000 -0.00004 0.00004 0.00019 0.00004 -0.00024 0.00008 -0.00009 -0.00006 0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00007 0.00011 0.00001 -0.00013 -0.00014 0.00012 0.00002 0.00044 0.00030 0.00116 -0.00164 -0.00178 -0.00092 0.00120 -0.00055 0.00293 0.00117 -0.00132 -0.00044 -0.00142 -0.00054 -0.00104 0.00061 -0.00096 0.00070 0.00000 -0.00019 -0.00032 0.00010 0.00243 0.00246 0.00214 0.00246 0.00249 0.00217 0.00180 0.00183 0.00151 0.00098 0.00008 0.00060 -0.00030 0.00067 -0.00023 -0.00161 -0.00141 -0.00083 -0.00064 -0.00105 -0.00085 -0.00019 -0.00030 -0.00030 -0.00046 -0.00057 -0.00057 -0.00022 -0.00033 -0.00033 -0.00074 -0.00068 -0.00062 -0.00053 -0.00047 -0.00041 -0.00066 -0.00060 -0.00054 0.00056 0.00049 0.00053 0.00048 0.00041 0.00045 0.00041 0.00034 0.00038 0.00050 0.00009 0.00030 -0.00011 -0.00011 -0.00002 -0.00012 -0.00005 0.00004 -0.00006 -0.00009 0.00000 -0.00010 -0.00003 -0.00008 0.00002 -0.00006 -0.00011 -0.00001 -0.00009 -0.00014 -0.00003 -0.00030 -0.00044 0.00011 -0.00003 -0.00018 -0.00021 -0.00003 -0.00006 0.00050 0.00054 0.00006 0.00009 2.37309 2.36618 2.78550 2.62223 1.93297 2.62905 2.72217 1.92830 2.58351 2.57808 2.96368 2.94716 2.90722 2.91360 2.09363 2.09239 2.92174 2.09394 2.09281 2.92016 2.09756 2.09791 2.67523 2.92122 2.09798 2.09757 2.91778 2.09605 2.09604 2.66831 2.06794 2.08914 2.09100 2.09087 2.67287 2.06941 2.66924 2.07035 2.06785 1.97883 2.07580 2.11880 1.97723 2.17685 2.12829 2.06181 1.96505 1.78197 1.93109 1.87914 1.93252 1.96947 1.99451 1.87833 1.87569 1.91086 1.93098 1.86860 1.95262 1.90991 1.92310 1.90746 1.90729 1.86114 1.97142 1.91019 1.90880 1.90694 1.90762 1.85527 2.22271 2.21418 1.84539 2.01470 2.14253 2.12515 1.97622 1.90858 1.90865 1.90601 1.90601 1.85441 2.25941 2.18616 1.83761 1.97087 1.90540 1.90524 1.91234 1.91159 1.85477 2.06754 2.09026 2.12512 1.94653 1.93737 1.93684 1.88129 1.88113 1.87789 2.08143 2.09787 2.10388 2.14649 2.02333 2.11336 2.06655 2.11836 2.09827 2.04452 0.03438 -2.06583 -1.57592 2.69712 0.59691 3.06898 -0.07162 0.41943 -2.72117 3.12074 -0.06445 0.02213 3.12012 -3.05502 0.08562 0.04494 -3.09759 -3.09977 -0.00065 -0.00303 3.14065 1.10586 -1.02020 -3.02742 3.05650 0.93044 -1.07678 -1.06619 3.09094 1.08371 3.11672 0.01845 1.04462 -2.05365 -1.09325 2.09166 -0.38253 2.80108 1.80875 -1.29084 -2.36675 0.81685 -3.12543 -1.00882 1.03224 -1.01733 1.09928 3.14034 1.03805 -3.12853 -1.08747 -3.14123 1.01326 -1.01266 1.02393 -1.10477 -3.13069 -1.00665 -3.13535 1.12191 3.13493 1.00532 -1.01858 -1.01773 3.13584 1.11194 1.00570 -1.12391 3.13537 0.00594 3.12366 3.10242 -0.06305 3.14085 -1.01053 1.01013 -1.01128 1.12052 3.14118 1.00971 3.14152 -1.12101 -3.13849 1.04653 -1.04089 1.01680 -1.08138 3.11440 -1.01133 -3.10950 1.08627 -0.00754 3.12983 -3.12476 0.01261 0.00416 -3.14043 -3.13320 0.00540 0.00126 -3.13738 3.14065 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000053 0.005267 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231611e-06 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 10 13 6 13 26 10 13 29 11 18 7 10 11 8 20 21 9 22 23 12 24 25 15 14 27 28 16 30 31 17 32 33 34 35 19 36 19 37 38 1.2556 1.2519 1.4743 1.3876 1.0228 1.3914 1.4407 1.0204 1.367 1.3642 1.5685 1.5594 1.538 1.5419 1.1079 1.1073 1.546 1.1081 1.1074 1.5452 1.11 1.1101 1.4156 1.5457 1.1102 1.11 1.5439 1.1092 1.1092 1.4119 1.0943 1.1054 1.1064 1.1063 1.4143 1.095 1.4125 1.0956 1.0942 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 13 10 10 13 11 3 3 3 7 7 10 6 6 6 8 8 20 7 7 7 9 9 22 8 8 8 12 12 24 1 1 4 5 5 6 9 9 9 14 14 27 2 2 3 12 12 12 16 16 30 11 11 17 14 14 14 33 33 34 15 15 19 5 5 19 17 17 18 3 3 3 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 13 26 26 13 29 29 18 7 10 11 10 11 11 8 20 21 20 21 21 9 22 23 22 23 23 12 24 25 24 25 25 4 6 6 6 15 15 14 27 28 27 28 28 3 4 4 16 30 31 30 31 31 17 32 32 33 34 35 34 35 35 19 36 36 19 37 37 18 38 38 113.3647 118.9286 121.4678 113.276 124.7467 121.93 118.125 112.5673 102.1092 110.6373 107.6631 110.7094 112.8828 114.2729 107.6388 107.4572 109.4768 110.659 107.0446 111.874 109.4407 110.1855 109.2902 109.2763 106.6304 112.9384 109.454 109.3661 109.2658 109.3011 106.2982 127.3312 126.8754 105.7392 115.4211 122.7735 121.7597 113.2109 109.3581 109.364 109.2105 109.2135 106.2466 129.4645 125.2355 105.2999 112.9081 109.1775 109.1714 109.5692 109.5282 106.268 118.4507 119.761 121.7742 111.5235 111.0082 110.9761 107.7874 107.7786 107.5956 119.259 120.2013 120.5393 122.9784 115.9278 121.0937 118.4122 121.3665 120.221 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 13 13 13 26 26 26 6 6 26 26 13 13 29 29 10 10 29 29 18 18 11 11 3 3 3 10 10 10 11 11 11 3 3 7 7 11 11 3 3 7 7 10 10 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 6 6 9 9 9 27 27 27 28 28 28 12 12 12 30 30 30 31 31 31 11 11 32 32 15 15 36 36 5 5 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 13 13 13 13 10 10 10 10 13 13 13 13 11 11 18 18 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 7 10 11 7 10 11 2 4 2 4 1 6 1 6 2 3 2 3 6 15 19 37 8 20 21 8 20 21 8 20 21 1 4 1 4 1 4 5 15 5 15 5 15 9 22 23 9 22 23 9 22 23 12 24 25 12 24 25 12 24 25 14 27 28 14 27 28 14 27 28 17 32 17 32 16 30 31 16 30 31 16 30 31 33 34 35 33 34 35 33 34 35 19 36 19 36 18 38 18 38 17 38 17 117.1173 1.9526 -118.4298 -90.1999 154.6355 34.253 175.7703 -4.072 23.8636 -155.9788 178.881 -3.6677 1.3495 178.8008 -174.9803 4.8707 2.6299 -177.5191 -177.6034 -0.026 -0.1555 179.9399 63.222 -58.5937 -173.5811 174.9836 53.168 -61.8195 -61.1912 176.9931 62.0057 178.519 1.0524 59.818 -117.6487 -62.6769 119.8565 -21.825 160.5707 103.6814 -73.9229 -135.5448 46.851 -179.0631 -57.7841 59.1601 -58.262 63.017 179.9612 59.4885 -179.2325 -62.2883 -179.937 58.0942 -57.9861 58.6971 -63.2717 -179.352 -57.6391 -179.6079 64.3118 179.5866 57.5723 -58.3908 -58.3388 179.6469 63.6838 57.5992 -64.4151 179.6217 0.3116 178.9673 177.7381 -3.6062 179.9641 -57.8977 57.8829 -57.9391 64.1991 179.9797 57.8575 179.9957 -64.2238 -179.8203 59.9662 -59.6399 58.2617 -61.9518 178.4421 -57.9397 -178.1532 62.2407 -0.4147 179.3517 -179.042 0.7245 0.2482 -179.9215 -179.5174 0.3129 0.0431 -179.7892 179.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:16,14,12,9,17,8,19,15,7,18,11,10,13,6,5,4,3,1,2/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:38O1O1NNN2CCCCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s8;s1s4s6;s5s6;s9;s2s3s4;s12;s11;s14;s15;s5;s17s18;s7;s7;s8;s8;s9;s9;s3;s12;s12;s4;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621706 0.000000 3.568708 2.361001 0.000000 2.325512 2.353206 2.295984 0.000000 4.400726 4.577301 2.780957 4.162647 0.000000 2.503671 3.577858 1.496615 2.388957 2.462411 0.000000 3.076682 4.650289 2.494086 3.498918 3.446980 1.541137 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5.037792 6.377555 5.717620 3.314934 6.632894 5.597056 8.116517 3.871319 8.702223 3.433730 1.095588 2.189464 6.330399 5.760442 4.966233 4.227115 7.198297 6.713341 3.940498 6.033759 6.579437 7.083480 8.376290 8.777203 4.963982 9.777781 8.299018 8.701329 4.355375 0.000000 6.491608 7.829634 6.040555 7.084164 3.418946 5.406024 6.121083 6.050011 7.201277 6.245167 3.871137 7.606324 6.974133 8.925608 3.441171 9.602158 2.192834 2.179047 1.094215 7.191437 6.037722 6.412132 5.100617 8.130750 7.143402 5.736264 6.869022 7.898598 7.880836 8.872173 9.690616 4.369600 10.582545 9.069357 9.872189 2.540280 2.529047 0.000000 0.4278785 0.2061175 0.1688090 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10147 LenP2D= 32480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.057625220091 -857.917716480331 0.139908739760 -858.360341625492 -0.442625145161 -858.443954761245 -0.083613135752 -858.495063328032 -0.051108566787 -858.511013493632 -0.015950165600 -858.511708529306 -0.000695035675 -858.511784539570 -0.000076010264 -858.511795064959 -0.000010525388 -858.511789653813 0.000005411146 -858.511789012994 0.000000640820 -858.511789972816 -0.000000959823 -858.511789978355 -0.000000005539 -858.511789997853 -0.000000019498 -858.511789999787 -0.000000001934 -858.511789999906 -0.000000000119 -858.511789999927 -0.000000000021 -858.511789999930 -0.000000000003 -858.511790000 18 8.548869423056e+02 -4.830189790446e+03 1.701865838806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86891055e-01 1.55049887e+00 4.51341817e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005601421 0.020566014 0.073174736 -0.030046779 -0.040157103 -0.050454248 -0.014891978 0.008387818 0.014629015 0.019572092 0.013213370 -0.007680834 0.001301886 -0.006784958 -0.004309845 -0.006660659 -0.016487930 -0.002256612 0.004366545 -0.001177397 0.007995000 -0.001781955 -0.000327893 0.000337507 -0.001481072 0.001435618 -0.004283760 -0.001211769 -0.027621316 -0.073272529 -0.001210417 -0.002395173 -0.004735643 0.001699431 -0.002514947 0.004188038 0.034051828 0.035984099 0.046121048 0.000892629 0.000086826 -0.000197482 0.001578558 -0.003794288 0.009146913 0.006191880 -0.000321529 0.001117021 -0.001265731 0.006044277 0.009414816 0.000554824 0.001047530 -0.006764847 -0.000971308 0.007081631 -0.007977202 -0.002248783 0.001983562 -0.001564382 -0.000401871 0.000938790 -0.001607368 0.000577371 -0.001238606 0.000574507 0.000796373 0.000167165 0.001305830 0.000128404 -0.001403633 -0.000873889 -0.000341765 0.001737260 0.000933363 -0.002006412 -0.000794155 -0.000561443 -0.000205111 0.001894599 0.001056366 0.000146360 -0.001763289 -0.000801442 -0.002733411 -0.001696848 0.000505551 -0.000964668 0.000973290 0.000621924 -0.000802746 -0.001010058 -0.000549150 -0.000010918 -0.001069806 -0.000289049 0.006556165 -0.000676458 0.002159290 -0.001507672 0.006721679 -0.000467581 -0.000761337 -0.003243863 -0.005859586 -0.000604837 0.001759762 0.002070892 -0.000005350 0.000329958 0.001004814 -0.000696374 0.004126003 -0.001849740 0.073272529 0.014484895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.523647557335 -858.523764335276 -0.000116777941 -858.523761077721 0.000003257555 -858.523765503367 -0.000004425646 -858.523871990799 -0.000106487432 -858.523871983140 0.000000007659 -858.523872208953 -0.000000225813 -858.523872281033 -0.000000072080 -858.523872317210 -0.000000036178 -858.523872318079 -0.000000000869 -858.523872318126 -0.000000000046 -858.523872318173 -0.000000000047 -858.523872318 12 8.543266239534e+02 -4.807587120351e+03 1.690858290632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767359 -18.749466 -14.055927 -14.031672 -14.020852 -10.042593 -10.030421 -9.981100 -9.969086 -9.956187 -9.941863 -9.934545 -9.930847 -9.913725 -9.897628 -9.893492 -9.890047 -9.889360 -9.880636 -0.991842 -0.966910 -0.906078 -0.886280 -0.833948 -0.749210 -0.747285 -0.725824 -0.701626 -0.674098 -0.632714 -0.608405 -0.591203 -0.583573 -0.580604 -0.547617 -0.527973 -0.515035 -0.493074 -0.474157 -0.460124 -0.445995 -0.439375 -0.431264 -0.428102 -0.413353 -0.396912 -0.389509 -0.386022 -0.374813 -0.374277 -0.369904 -0.365205 -0.356080 -0.353245 -0.346864 -0.338756 -0.333240 -0.313558 -0.304940 -0.288497 -0.285079 -0.277732 -0.276377 -0.275544 -0.256379 -0.254169 -0.242744 -0.231039 -0.229686 -0.218560 -0.081132 -0.071541 -0.059146 0.001445 0.050740 0.059190 0.075103 0.083548 0.086905 0.091301 0.094212 0.100519 0.111097 0.114352 0.118623 0.124720 0.131054 0.132857 0.143649 0.148738 0.152113 0.159059 0.160292 0.168143 0.170759 0.177919 0.188733 0.190794 0.192996 0.203141 0.204083 0.213430 0.217355 0.219591 0.225804 0.230168 0.233396 0.236388 0.237347 0.252207 0.259527 0.264760 0.269108 0.277020 0.282554 0.296253 0.296960 0.304113 0.308344 0.316111 0.323903 0.325823 0.330828 0.333652 0.339704 0.343530 0.354362 0.357550 0.358528 0.370830 0.378595 0.392969 0.395441 0.407407 0.411351 0.416957 0.427896 0.446338 0.451201 0.462538 0.464102 0.474196 0.481164 0.490666 0.497778 0.515713 0.528949 0.533314 0.543271 0.554367 0.556057 0.562329 0.571305 0.582984 0.606557 0.622149 0.646822 0.661634 0.666462 0.687545 0.702328 0.721352 0.751202 0.763903 0.775262 0.795728 0.807183 0.811551 0.824164 0.849318 0.855374 0.866147 0.882747 0.899094 0.907292 0.916996 0.935633 0.943980 0.959227 0.962683 0.984734 0.993009 1.013346 1.014912 1.020163 1.065327 1.078126 1.081840 1.087399 1.091443 1.115168 1.133511 1.155545 1.165288 1.175586 1.188624 1.199952 1.203396 1.256161 1.299424 1.307806 1.364373 1.420055 1.441034 1.487964 1.525159 1.559588 1.641117 1.726078 22.318971 22.386998 22.447103 22.493747 22.517303 22.549183 22.582510 22.611198 22.626649 22.657159 22.665528 22.677099 22.689609 22.723153 31.445115 31.512037 31.551273 41.530623 41.550078 29.117062 29.117653 22.043415 22.044376 22.045433 15.959166 15.955838 15.956978 15.954296 15.955609 15.955743 15.955319 15.953738 15.956597 15.957415 15.958002 15.958961 15.958174 15.957694 2.242301 2.615551 2.185239 1.921299 2.057105 1.692824 1.590513 1.447584 1.494072 1.572346 1.513695 1.514081 1.735216 1.672039 1.501768 1.610524 1.335201 1.202834 1.269350 1.444723 1.535104 1.331378 1.624163 1.204513 1.032918 1.204495 1.138895 1.643136 1.622089 1.597102 1.447227 1.540844 1.580484 1.307438 1.517169 1.357191 1.419703 1.283858 1.107866 1.209887 1.073636 1.197063 1.234265 1.119179 1.434112 1.532599 1.978855 2.200014 2.044242 1.934114 2.330039 1.678878 1.621137 2.065075 2.337581 1.597619 1.808299 1.344202 1.088326 1.255854 1.109844 1.544735 1.166357 1.190821 1.271014 1.290174 1.275731 1.666989 1.404621 1.225351 1.234272 1.199174 1.485816 1.390566 1.553934 1.358729 0.881633 1.290199 1.216718 1.117580 1.679435 1.487632 1.467739 1.319514 1.754642 1.414301 1.538630 1.285340 1.587663 1.724985 1.506845 1.498858 1.558915 1.492389 1.269139 1.641219 1.585603 1.287098 1.236326 1.552961 1.774244 1.877574 1.499161 1.742121 1.550021 1.745511 2.077998 1.724268 2.254259 2.075482 1.556309 1.630751 2.698969 1.858483 1.932089 1.591933 2.234492 2.340755 2.235931 2.450172 2.222829 2.230264 2.775786 2.020527 2.581562 2.783723 2.304880 2.116384 2.102678 2.394649 1.963431 2.042659 2.042542 2.854029 2.228393 1.934744 1.894863 2.340934 2.332290 2.382996 2.180081 2.456690 2.507758 2.343639 2.382088 2.572270 2.634065 2.664357 2.585696 2.635629 2.963507 2.867588 2.864431 2.895836 2.694767 2.720440 3.022355 2.853611 3.004018 2.874666 2.936847 2.929213 2.728343 3.013499 2.850868 2.702649 2.772713 2.824477 2.701957 2.825645 2.590598 2.631997 2.722225 2.721716 2.614768 2.715628 2.620825 2.619708 2.804825 2.683560 2.842463 2.835969 3.017796 3.142197 3.349514 3.602545 3.739656 3.635189 5.105909 5.185943 57.406204 57.398096 57.405370 57.404306 57.413947 57.407404 57.412966 57.397996 57.403062 57.388565 57.400180 57.378332 57.374069 57.386274 80.073592 80.076188 80.068398 105.846457 105.841585 8.543266239534D+02 PT2537.900S Mon Dec 4 10:22:42 2017 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.187032 -0.184123 -0.409218 -0.425357 -0.039386 0.127431 -0.420988 -0.390780 -0.382881 0.152215 0.093362 -0.365040 0.136748 -0.360392 -0.292027 -0.709732 -0.203559 -0.379326 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13252 0.85915 0.97452 0.86094 1.15507 1.18375 1.03776 0.40146 0.40636 0.21929 1.13253 0.85918 0.97727 0.84144 1.14692 1.08226 1.15101 0.37988 0.32956 0.32617 1.15914 0.83111 0.81912 0.76053 1.10156 1.03799 0.98019 0.33250 0.23197 0.15054 1.15918 0.83107 0.83208 0.71450 1.07916 1.05228 0.98732 0.34314 0.27255 0.13044 1.15972 0.83030 0.88276 0.75506 0.85016 1.02929 1.05314 0.29238 0.09048 0.12163 1.17435 0.81378 0.72607 0.61694 0.90420 0.86967 0.79812 0.06204 0.00837 -0.11354 1.17432 0.81408 0.72596 0.64915 0.82360 0.92760 0.89876 0.02232 0.21204 0.15502 1.17428 0.81418 0.72175 0.63173 0.85443 0.91783 0.89093 0.04758 0.18808 0.14486 1.17430 0.81421 0.72315 0.62513 0.85610 0.90985 0.88677 0.04356 0.19141 0.15092 1.17454 0.81396 0.78843 0.25340 0.80217 0.80782 0.87048 0.14369 0.12346 0.06750 1.17441 0.81389 0.76197 0.41453 0.77549 0.90079 0.87931 0.23647 -0.07466 0.00828 1.17431 0.81423 0.72470 0.61403 0.85869 0.90719 0.88457 0.04169 0.18751 0.15171 1.17449 0.81441 0.79218 0.13981 0.81554 0.84089 0.83840 0.17049 0.13760 0.13534 1.17431 0.81428 0.72445 0.60763 0.85313 0.90972 0.88667 0.05524 0.18411 0.14779 1.17436 0.81403 0.75352 0.54806 0.75823 0.91254 0.95233 0.21213 -0.02516 0.20020 1.17426 0.81436 0.72488 0.68465 0.89069 0.91038 0.89825 0.18086 0.22095 0.19689 1.17444 0.81412 0.76017 0.52309 0.73541 0.92663 0.93215 0.22857 0.05635 0.04393 1.17443 0.81416 0.77032 0.49815 0.75513 0.86170 0.96339 0.21502 0.14488 0.17334 1.17440 0.81417 0.75702 0.51569 0.76182 0.93857 0.91095 0.23358 0.13611 -0.07100 0.51209 0.26825 0.51122 0.25718 0.51308 0.27672 0.51416 0.26947 0.51353 0.28939 0.51353 0.29377 0.47636 0.17119 0.51348 0.29641 0.51347 0.29406 0.48216 0.16738 0.51421 0.29026 0.51410 0.28903 0.50765 0.20531 0.51136 0.27189 0.51097 0.27942 0.51089 0.27806 0.51405 0.24245 0.51603 0.23702 0.51288 0.25113 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.230835 -0.226229 -0.404664 -0.401716 -0.064939 0.140014 -0.402847 -0.385642 -0.375404 0.154559 0.109532 -0.358648 0.140859 -0.357314 -0.300234 -0.696177 -0.194865 -0.370529 -0.171312 0.219661 0.231604 0.210204 0.216371 0.197078 0.192700 0.352455 0.190103 0.192466 0.350463 0.195531 0.196862 0.287041 0.216753 0.209612 0.211049 0.243504 0.246951 0.235983 0.00000 7.24935851e-01 1.64954881e+00 4.06546643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8426 4.1927 1.0333 4.6949 -116.3208 -107.2308 -122.6135 -9.9822 -3.4376 -7.7202 -0.9325 8.1576 -7.2251 -9.9822 -3.4376 -7.7202 -64.6909 79.0590 -23.6383 -35.0268 5.8784 18.0331 3.2516 38.4165 32.3915 25.7995 -6023.2339 -2175.2934 -967.0208 -36.4165 13.8417 -196.2094 -132.6603 71.3514 12.2376 -1365.9940 -1230.1584 -558.4136 -62.3499 -95.3494 -102.2916 0 -858.5238723 7.802E-9 9.82E-5 -0.6932765,6.0649679,-5.3716915,-7.4215517,-2.55575,-5.7397528 C01 [X(C14H19N3O2)] 0.7249359 1.6495488 0.4065466 @ -0.000026435 0.000161530 0.000236121 -0.000039822 -0.000275375 -0.000263691 0.000018074 -0.000012554 0.000392948 0.000208317 0.000146151 -0.000159181 0.000018994 0.000109050 -0.000082652 0.000267492 -0.000307740 -0.000225710 -0.000036284 0.000024262 0.000057306 -0.000083280 -0.000008575 0.000057171 -0.000028723 0.000007935 -0.000018112 -0.000099043 -0.000262321 -0.000154268 -0.000135982 0.000021085 0.000041091 0.000011852 -0.000022324 0.000045664 -0.000064074 0.000347519 0.000196729 0.000023292 0.000013241 -0.000013156 0.000047615 -0.000047464 -0.000021875 0.000034636 -0.000014645 0.000030525 -0.000016576 0.000041781 0.000089827 0.000043874 -0.000021019 -0.000007843 -0.000014732 0.000059771 -0.000109164 -0.000028938 -0.000028436 -0.000024376 0.000033923 0.000009676 -0.000055547 -0.000003431 -0.000017176 0.000009221 -0.000008248 0.000030816 -0.000000542 -0.000004683 -0.000006080 0.000002588 0.000002295 0.000020247 0.000020651 -0.000094937 -0.000041803 -0.000070052 0.000000103 0.000021415 0.000007752 0.000002411 -0.000020458 -0.000009035 -0.000009971 -0.000014813 0.000060270 -0.000009155 0.000014808 0.000012952 -0.000008794 -0.000008741 0.000000691 -0.000013692 0.000019169 0.000005086 0.000065126 -0.000006999 0.000030115 -0.000014108 0.000064663 -0.000008595 -0.000005073 -0.000032638 -0.000052114 -0.000013470 0.000010094 0.000011938 -0.000003879 0.000004985 -0.000004901 -0.000014673 0.000020961 -0.000027836 242.1686999999999 AuxInfo=1/0/N:16,14,12,9,17,8,19,15,7,18,11,10,13,6,5,4,3,1,2/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:38O1O1NNN2CCCCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s8;s1s4s6;s5s6;s9;s2s3s4;s12;s11;s14;s15;s5;s17s18;s7;s7;s8;s8;s9;s9;s3;s12;s12;s4;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000222712 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:16,14,12,9,17,8,19,15,7,18,11,10,13,6,5,4,3,1,2/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:38O1O1NNN2CCCCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s8;s1s4s6;s5s6;s9;s2s3s4;s12;s11;s14;s15;s5;s17s18;s7;s7;s8;s8;s9;s9;s3;s12;s12;s4;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14160.inp" -scrdir="/scratch/" chk=000222712-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 000222712 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000387 0.000097 0.050120 0.015832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.552658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.8783207112 228 532 228 70 70 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 38 38 38 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 0 242.1686999999999 AuxInfo=1/0/N:16,14,12,9,17,8,19,15,7,18,11,10,13,6,5,4,3,1,2/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:38O1O1NNN2CCCCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s8;s1s4s6;s5s6;s9;s2s3s4;s12;s11;s14;s15;s5;s17s18;s7;s7;s8;s8;s9;s9;s3;s12;s12;s4;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714230 0.000000 3.585690 2.387693 0.000000 2.373032 2.392511 2.248591 0.000000 4.475468 4.660843 2.694100 4.251421 0.000000 2.521585 3.610618 1.474270 2.354745 2.457494 0.000000 3.083910 4.658808 2.531470 3.421391 3.422468 1.568459 0.000000 4.579304 5.360891 3.125227 4.681438 3.445326 2.612616 1.541879 0.000000 5.511849 6.611698 4.533034 5.857435 4.934583 3.979593 2.558091 1.546027 0.000000 1.255618 3.555596 2.360058 1.391353 3.685161 1.559437 2.525110 3.937365 5.077244 0.000000 3.191189 4.576103 2.477331 3.480831 1.367044 1.537985 2.555691 3.104494 4.525270 2.581175 0.000000 6.966288 7.588527 5.538438 7.161110 5.596321 5.188954 3.944309 2.576787 1.545170 6.451891 5.508757 0.000000 3.577748 1.251914 1.387619 1.440708 3.792115 2.391977 3.507253 4.369331 5.659580 2.365528 3.468079 6.753884 0.000000 8.040128 8.905443 6.939316 8.390924 7.101438 6.528312 5.138659 3.961209 2.580605 7.655655 6.916129 1.545745 8.079731 0.000000 3.133100 5.747545 3.786745 4.240116 2.442915 2.580940 3.267402 3.932690 5.112383 3.081667 1.415598 6.137746 4.599075 7.414272 0.000000 9.453739 9.985691 8.052214 9.692154 7.996714 7.763949 6.482006 5.151810 3.958810 9.001594 8.016441 2.575046 9.242041 1.543904 8.548378 0.000000 4.455471 6.798497 4.885553 5.502782 2.829738 3.859048 4.516335 4.875218 6.004265 4.438241 2.429347 6.797326 5.740541 8.067389 1.411898 9.044004 0.000000 5.433602 5.866262 4.045627 5.461993 1.364233 3.721213 4.575324 4.442434 5.809075 4.824339 2.342695 6.276417 5.069185 7.746158 2.776458 8.496516 2.428224 0.000000 5.471998 6.856765 4.996824 6.032830 2.440074 4.313434 5.066619 5.097539 6.321818 5.174548 2.777572 6.863895 5.945516 8.226418 2.438358 9.020317 1.414284 1.412471 0.000000 3.228443 4.453358 2.751483 3.267439 4.334484 2.177272 1.107870 2.178045 2.785552 2.663343 3.494382 4.229140 3.406992 5.254462 4.232346 6.658754 5.546187 5.570419 6.123779 0.000000 2.820771 5.528057 3.451160 3.913295 3.877056 2.174457 1.107319 2.192777 2.813414 2.734273 2.781099 4.254778 4.316337 5.280350 2.980146 6.684023 4.215856 4.838978 5.021538 1.781208 0.000000 5.095630 4.827323 2.787394 4.661137 3.474274 2.841393 2.177725 1.108065 2.179417 4.225755 3.455906 2.809612 4.025728 4.252903 4.555798 5.274643 5.466494 4.557229 5.471862 2.528058 3.102673 0.000000 4.875820 5.853735 3.498898 5.161146 2.903852 2.863493 2.186820 1.107426 2.178763 4.298524 2.760000 2.800820 4.841926 4.242613 3.451489 5.262250 4.134020 3.643846 4.221034 3.098750 2.551474 1.776679 0.000000 5.589773 6.466079 4.657734 5.765078 5.605488 4.254199 2.785792 2.182948 1.109961 5.143647 5.113011 2.179759 5.595275 2.811918 5.775190 4.249442 6.811705 6.621458 7.196687 2.552793 3.138002 2.531987 3.095223 0.000000 5.377201 7.259439 5.111089 6.166872 5.270777 4.261927 2.783617 2.181929 1.110122 5.192954 4.666565 2.180336 6.202263 2.806739 4.944758 4.246666 5.793814 6.030829 6.298342 3.107996 2.581114 3.095240 2.537254 1.776508 0.000000 4.489011 2.745267 1.022797 3.194463 2.332330 2.162953 3.085106 3.208931 4.669440 3.296229 2.654904 5.420239 2.110297 6.897054 4.065136 7.854622 4.943100 3.606436 4.765120 3.452754 4.039325 2.649688 3.392960 4.919462 5.355356 0.000000 7.160153 7.939406 5.752550 7.478599 5.273882 5.314707 4.235017 2.802435 2.181108 6.673586 5.316300 1.110168 7.063812 2.179698 5.835374 2.801585 6.280955 5.732414 6.234221 4.766882 4.447432 3.131760 2.568971 3.096041 2.538855 5.525924 0.000000 7.323719 7.228218 5.361228 7.155672 5.617469 5.314211 4.239870 2.808880 2.181024 6.639352 5.719014 1.109951 6.543861 2.179577 6.559186 2.800906 7.236511 6.360092 7.148349 4.426873 4.793725 2.585383 3.128283 2.533255 3.096368 5.113873 1.775937 0.000000 2.739101 2.707511 3.219220 1.020359 5.196411 3.348516 4.325074 5.642366 6.739064 2.143663 4.410175 8.081820 2.161418 9.254577 5.026195 10.587866 6.263006 6.353301 6.855767 4.042308 4.720692 5.624335 6.157502 6.556935 7.009156 4.128839 8.444658 8.077457 0.000000 7.944847 9.392674 7.325701 8.606169 7.333039 6.699699 5.250946 4.245802 2.806899 7.729025 7.003877 2.178523 8.464860 1.109159 7.294117 2.181976 7.905852 7.907295 8.201783 5.429887 5.156811 4.783386 4.432099 3.135228 2.575733 7.373995 2.533354 3.093447 9.449760 0.000000 8.092223 8.799963 7.022630 8.327048 7.583620 6.699111 5.254652 4.249914 2.806687 7.699273 7.313893 2.178444 8.036179 1.109161 7.884590 2.181447 8.683784 8.373105 8.915862 5.133948 5.457866 4.445015 4.777754 2.581209 3.126173 7.070551 3.093555 2.533365 9.123087 1.774747 0.000000 2.458019 6.008689 4.168889 4.133663 3.419158 2.792218 3.259102 4.219656 5.213136 2.826212 2.176992 6.408305 4.805315 7.555110 1.094302 8.806139 2.195019 3.869762 3.444161 4.077922 2.689107 4.968083 3.936870 5.758026 4.886857 4.665445 6.220608 6.929623 4.798950 7.328822 7.938887 0.000000 10.236989 10.919863 9.021414 10.561502 9.041455 8.690579 7.335039 6.092552 4.778375 9.854764 8.990918 3.538570 10.172172 2.204058 9.459907 1.105419 9.969114 9.544898 10.011266 7.435488 7.461488 6.264171 6.252521 4.938117 4.934565 8.877163 3.818678 3.816684 11.424687 2.530991 2.528330 9.643155 0.000000 9.634302 10.296812 8.243952 9.969178 7.819358 7.890148 6.701580 5.309663 4.283127 9.201152 7.928246 2.843406 9.512816 2.198303 8.374015 1.106402 8.702179 8.147025 8.592391 7.048627 6.844033 5.495875 5.185894 4.815097 4.471945 7.972386 2.616946 3.165331 10.906592 2.547450 3.108058 8.708064 1.786986 0.000000 9.754152 9.751988 7.970303 9.724440 8.051968 7.886117 6.701485 5.309539 4.280494 9.172864 8.201260 2.840339 9.127385 2.197848 8.892717 1.106338 9.415167 8.598223 9.276495 6.819211 7.072441 5.198301 5.482305 4.470091 4.810287 7.686596 3.162033 2.612923 10.619897 3.108149 2.548207 9.227445 1.786834 1.785544 0.000000 4.903722 7.742559 5.880286 6.265438 3.924759 4.754596 5.297828 5.718664 6.703035 5.131486 3.428561 7.505836 6.663398 8.668733 2.179007 9.649695 1.095045 3.429359 2.184767 6.300623 4.811054 6.411216 4.977606 7.519451 6.337359 6.006083 6.952119 8.049316 6.941992 8.383158 9.312527 2.539058 10.518472 9.262502 10.113054 0.000000 6.429699 6.222053 4.589742 6.196431 2.090089 4.547182 5.379876 5.037792 6.377555 5.717620 3.314934 6.632893 5.597056 8.116518 3.871320 8.702223 3.433730 1.095588 2.189464 6.330400 5.760442 4.966234 4.227115 7.198298 6.713341 3.940498 6.033759 6.579437 7.083479 8.376290 8.777204 4.963982 9.777781 8.299019 8.701329 4.355375 0.000000 6.491608 7.829635 6.040555 7.084164 3.418947 5.406024 6.121083 6.050010 7.201277 6.245167 3.871137 7.606323 6.974134 8.925609 3.441172 9.602158 2.192834 2.179047 1.094216 7.191437 6.037722 6.412133 5.100617 8.130750 7.143402 5.736264 6.869022 7.898598 7.880836 8.872173 9.690617 4.369600 10.582545 9.069357 9.872189 2.540280 2.529047 0.000000 C14H19N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:16,14,12,9,17,8,19,15,7,18,11,10,13,6,5,4,3,1,2/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1/rA:38O1O1NNN2CCCCC3C3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s8;s1s4s6;s5s6;s9;s2s3s4;s12;s11;s14;s15;s5;s17s18;s7;s7;s8;s8;s9;s9;s3;s12;s12;s4;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278786 0.2061175 0.1688090 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= 11628 NPrTT= 59109 LenC2= 10147 LenP2D= 32480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.072289757944 -857.830496277274 0.241793480671 -858.348918458065 -0.518422180791 -858.462092618590 -0.113174160525 -858.509803775981 -0.047711157391 -858.523038713570 -0.013234937589 -858.523639124711 -0.000600411141 -858.523726837003 -0.000087712292 -858.523739742712 -0.000012905708 -858.523863387948 -0.000123645236 -858.523862560687 0.000000827261 -858.523863789455 -0.000001228769 -858.523863784457 0.000000004999 -858.523863820015 -0.000000035559 -858.523863823871 -0.000000003855 -858.523863824010 -0.000000000139 -858.523863824041 -0.000000000031 -858.523863824038 0.000000000004 -858.523863824 18 8.543266368200e+02 -4.807587001511e+03 1.690858180156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790280. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.91D+02 6.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.89D+01 1.64D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.71D-01 5.24D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.32D-04 1.12D-03. 70 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.89D-08 1.51D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.66D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 8.26D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.888 8.076 187.687 -2.623 4.572 164.991 217.436 17.780 331.443 -5.675 27.674 356.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2940.700S Mon Dec 4 10:35:07 2017 -18.76736 -18.74947 -14.05593 -14.03167 -14.02086 -10.04259 -10.03042 -9.98110 -9.96908 -9.95619 -9.94187 -9.93455 -9.93084 -9.91373 -9.89763 -9.89349 -9.89005 -9.88936 -9.88063 -0.99184 -0.96691 -0.90608 -0.88628 -0.83395 -0.74921 -0.74729 -0.72582 -0.70163 -0.67410 -0.63271 -0.60841 -0.59120 -0.58357 -0.58060 -0.54762 -0.52797 -0.51503 -0.49307 -0.47416 -0.46012 -0.44600 -0.43938 -0.43126 -0.42810 -0.41335 -0.39691 -0.38951 -0.38602 -0.37481 -0.37428 -0.36991 -0.36521 -0.35608 -0.35325 -0.34686 -0.33876 -0.33324 -0.31356 -0.30494 -0.28850 -0.28508 -0.27773 -0.27638 -0.27554 -0.25638 -0.25417 -0.24274 -0.23104 -0.22969 -0.21856 -0.08113 -0.07154 -0.05915 0.00145 0.05074 0.05919 0.07510 0.08355 0.08691 0.09130 0.09421 0.10052 0.11110 0.11435 0.11863 0.12472 0.13105 0.13286 0.14365 0.14874 0.15211 0.15905 0.16030 0.16814 0.17076 0.17792 0.18873 0.19079 0.19300 0.20314 0.20409 0.21343 0.21736 0.21961 0.22581 0.23016 0.23342 0.23639 0.23735 0.25221 0.25955 0.26476 0.26910 0.27702 0.28255 0.29625 0.29698 0.30411 0.30833 0.31610 0.32390 0.32583 0.33083 0.33364 0.33970 0.34353 0.35436 0.35754 0.35853 0.37084 0.37857 0.39297 0.39543 0.40742 0.41134 0.41694 0.42790 0.44636 0.45120 0.46253 0.46407 0.47419 0.48116 0.49066 0.49777 0.51572 0.52895 0.53331 0.54327 0.55436 0.55606 0.56235 0.57131 0.58298 0.60654 0.62212 0.64683 0.66161 0.66647 0.68756 0.70232 0.72134 0.75120 0.76391 0.77528 0.79573 0.80718 0.81155 0.82417 0.84932 0.85537 0.86614 0.88275 0.89909 0.90729 0.91700 0.93564 0.94398 0.95922 0.96270 0.98474 0.99302 1.01336 1.01492 1.02019 1.06533 1.07812 1.08185 1.08742 1.09144 1.11517 1.13352 1.15555 1.16529 1.17559 1.18862 1.19995 1.20340 1.25616 1.29942 1.30781 1.36437 1.42008 1.44103 1.48796 1.52513 1.55958 1.64112 1.72608 22.31897 22.38700 22.44710 22.49374 22.51730 22.54918 22.58251 22.61120 22.62665 22.65716 22.66553 22.67710 22.68961 22.72315 31.44511 31.51204 31.55126 41.53062 41.55008 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.230818 -0.226223 -0.404711 -0.401701 -0.064909 0.140167 -0.402937 -0.385626 -0.375386 0.154466 0.109532 -0.358630 0.140870 -0.357305 -0.300267 -0.696181 -0.194871 -0.370543 -0.171307 0.219680 0.231619 0.210208 0.216374 0.197067 0.192690 0.352454 0.190093 0.192459 0.350466 0.195526 0.196858 0.287031 0.216754 0.209612 0.211051 0.243507 0.246943 0.235987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.230818 -0.226223 -0.052257 -0.051235 -0.064909 0.140167 0.048363 0.040956 0.014372 0.154466 0.109532 0.023922 0.140870 0.035080 -0.013236 -0.058764 0.048635 -0.123601 0.064681 0.00000 7.88621850e-01 1.61015183e+00 4.44269979e-01 1.61887931e+02 8.07578310e+00 1.87687437e+02 -2.62341979e+00 4.57191613e+00 1.64990967e+02 -14.6720 -6.6880 -2.5777 0.0005 0.0005 0.0008 23.4703 28.1208 42.7502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9185 27.0238 42.7085 54.4561 64.9914 72.5432 109.4983 116.4068 132.1998 139.6810 163.8564 178.3535 199.2822 233.7928 253.2634 262.8945 315.2105 341.3885 374.1319 407.2215 418.9372 423.3010 492.5303 554.5533 581.4674 606.6277 615.0687 626.6577 649.4049 673.3909 701.3242 721.7851 730.1917 734.8482 752.6722 760.5489 790.5175 800.9537 868.1668 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