Gaussian 09 GINC-KIMIK2123 CBGUSER 000029611 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18669999999986 0 1 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,10,11,7,8,12,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NNN2N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s6;s6;s2;s3s7;s3s8;s5;s9;s9;s7;s8;s12s13;s12s14;s2;s2;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8735.inp" -scrdir="/scratch/" chk=000029611.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000029611 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 3 9 19 20 10 11 5 6 12 7 8 10 15 11 16 13 14 21 22 17 18 17 23 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.2738 1.4105 1.4494 1.4494 1.3815 1.3816 1.2522 1.4022 1.4055 1.3907 1.3905 1.391 1.4924 1.3911 1.4923 1.395 1.3949 1.081 1.0809 1.3913 1.3914 1.3948 1.0862 1.3949 1.0863 1.0957 1.0947 1.0952 1.0956 1.0951 1.0947 1.0867 1.0868 1.0959 1.0958 1.0951 1.0959 1.0958 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 1 1 10 5 4 4 4 7 6 6 10 6 6 11 2 2 13 3 3 7 3 3 8 5 5 17 9 9 17 9 9 18 7 7 7 25 25 26 8 8 8 28 28 29 12 12 13 12 12 14 2 2 2 33 33 34 2 2 2 36 36 37 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 10 11 11 6 12 7 8 8 10 15 15 11 16 16 13 14 14 7 21 21 8 22 22 17 18 18 17 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.4183 120.4202 119.1584 120.5124 120.4992 118.9883 109.8224 109.8456 120.0416 120.0264 119.9319 119.4702 121.4746 119.0552 119.4801 121.4661 119.0538 120.0133 119.9943 119.9924 121.0706 114.4067 124.5227 121.0588 114.411 124.5301 119.7837 119.7123 120.504 120.0048 121.8519 118.139 119.9989 121.8348 118.1623 111.6356 110.3949 110.7658 107.656 106.999 109.2676 111.6374 110.773 110.4056 106.9881 107.6414 109.2722 119.7505 120.6987 119.5505 119.7493 120.7078 119.5427 111.4927 111.1126 110.7574 106.6657 109.1387 107.5041 111.468 111.1525 110.7517 106.7022 109.1183 107.479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 9 9 9 20 20 20 9 9 9 19 19 19 1 1 11 11 1 1 10 10 6 5 5 4 4 4 4 8 8 4 4 7 7 6 6 15 15 6 6 6 10 10 10 6 6 16 16 6 6 6 11 11 11 2 2 14 14 2 2 13 13 5 5 18 18 5 5 17 17 9 9 23 23 9 9 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 11 11 11 11 5 6 6 12 12 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 7 21 7 21 8 22 8 22 12 7 8 17 18 10 15 10 15 11 16 11 16 3 21 3 21 25 26 27 25 26 27 3 22 3 22 28 29 30 28 29 30 17 23 17 23 18 24 18 24 13 31 13 31 14 32 14 32 12 31 12 31 12 32 12 32 -30.0022 149.9997 149.3549 -30.6432 -41.9477 -160.7925 79.7917 138.6871 19.8423 -99.5734 -42.033 -160.9339 79.6596 137.3322 18.4312 -100.9753 179.9247 0.0025 0.0097 -179.9125 -179.919 0.0048 -0.0039 179.9199 179.9915 89.9975 -89.9678 89.9992 -90.0018 -179.9595 -0.0031 0.0057 179.9622 179.9651 -0.0018 -0.0001 -179.9671 -0.0106 179.9034 -179.9681 -0.0541 171.355 -68.9369 52.2269 -8.6883 111.0197 -127.8165 -0.0008 -179.9166 179.967 0.0512 -171.3502 -52.2297 68.9518 8.6827 127.8032 -111.0153 -179.9868 -0.7543 0.0114 179.2438 179.9924 -0.7472 -0.0057 179.2547 179.9966 0.1892 -0.0024 -179.8098 -179.991 0.1354 0.008 -179.8656 -0.0073 179.8023 -179.2679 0.5417 -0.0039 179.8712 -179.2912 0.5839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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= 12246 NPrTT= 62602 LenC2= 10231 LenP2D= 32659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.82D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00189 0.00805 0.00982 0.01092 0.01207 0.01656 0.01687 0.01757 0.01779 0.01964 0.01996 0.02048 0.02060 0.02075 0.02109 0.02124 0.02156 0.02170 0.02176 0.02186 0.02199 0.02218 0.02256 0.02299 0.02651 0.06679 0.07194 0.07254 0.07261 0.07281 0.07320 0.07382 0.07549 0.07812 0.14784 0.15739 0.15907 0.15974 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16013 0.16024 0.16036 0.16065 0.16192 0.16308 0.16891 0.21138 0.21993 0.23167 0.23371 0.24242 0.24351 0.24691 0.24985 0.25006 0.25112 0.25370 0.25606 0.26832 0.28202 0.31531 0.32938 0.33345 0.33992 0.34039 0.34141 0.34150 0.34178 0.34203 0.34216 0.34242 0.34260 0.34286 0.34389 0.34762 0.35222 0.35237 0.35273 0.35384 0.35821 0.35883 0.37664 0.38433 0.40197 0.41111 0.42346 0.42375 0.43608 0.45423 0.45578 0.46537 0.46824 0.46953 0.47159 0.47588 0.48526 0.48678 0.50650 0.64337 0.76330 0.82023 RFO step: Lambda=-1.93059100D-08. 1 2 0.00095867 0.00000041 0.00000023 0.00000005 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 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 2.52310 2.63370 2.77830 2.77922 2.63082 2.62944 2.50247 2.66403 2.67783 2.72662 2.73233 2.63642 2.86202 2.64587 2.86161 2.71148 2.71912 2.06036 2.06176 2.69052 2.69952 2.64679 2.06542 2.64075 2.06673 2.08563 2.08588 2.08561 2.08754 2.08451 2.08457 2.07012 2.06812 2.09443 2.08035 2.09467 2.09438 2.08040 2.09430 2.09637 2.10019 2.08662 2.10525 2.10400 2.07393 2.04924 1.99395 1.98282 2.24094 2.05942 2.09529 2.11431 2.07359 2.07141 2.17170 2.04007 2.11621 2.11219 2.05478 2.12340 1.99412 2.16566 2.14291 1.98745 2.15283 2.02398 2.19607 2.06313 2.10480 2.10184 2.07655 2.11487 2.09374 2.07458 1.93679 1.93286 1.93320 1.90077 1.90136 1.85674 1.92770 1.93833 1.93828 1.90975 1.90987 1.83774 2.12001 2.05850 2.10468 2.10878 2.06550 2.10890 1.94883 1.91039 1.94894 1.88362 1.88553 1.88424 1.94995 1.90903 1.94963 1.88332 1.88607 1.88348 0.00233 -3.13950 3.13936 -0.00247 -1.05184 -3.13643 1.06132 2.09428 0.00969 -2.07575 -1.05604 -3.14007 1.05909 2.08101 -0.00302 -2.08704 3.14138 -0.00010 0.00022 -3.14125 3.14111 -0.00027 -0.00093 3.14088 -3.14021 -3.13395 0.00962 -3.13773 0.00365 -3.14071 0.00087 -0.00087 3.14071 3.13975 -0.00113 0.00021 -3.14067 0.00067 -3.14105 -3.14092 0.00055 3.13524 -1.03472 1.02104 -0.00636 2.10686 -2.12056 0.00069 -3.14114 -3.14155 -0.00020 3.13561 -1.02544 1.01336 -0.00529 2.11685 -2.12754 3.14144 -0.00077 0.00007 3.14104 3.14103 -0.00105 -0.00078 3.14032 3.14079 0.00001 -0.00061 -3.14139 -3.14149 0.00043 -0.00011 -3.14137 0.00062 3.14138 -3.14036 0.00040 0.00081 -3.14112 -3.14030 0.00096 -0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 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 -0.00001 -0.00001 0.00001 0.00001 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-0.00002 -0.00006 0.00000 -0.00001 0.00005 0.00017 0.00025 0.00032 0.00015 0.00016 0.00008 0.00012 0.00002 0.00006 -0.00015 -0.00015 -0.00008 -0.00008 0.00004 0.00001 0.00000 -0.00003 0.00018 0.00018 0.00021 0.00022 0.00022 0.00025 0.00007 0.00001 0.00007 0.00001 -0.00040 -0.00036 -0.00038 -0.00040 -0.00036 -0.00038 -0.00008 -0.00005 0.00001 0.00004 0.00006 0.00002 -0.00003 -0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00004 -0.00007 0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00006 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-0.00070 -0.00063 -0.00043 -0.00046 -0.00039 -0.00095 -0.00105 -0.00096 -0.00119 -0.00129 -0.00120 0.00013 0.00022 -0.00037 -0.00028 -0.00015 -0.00021 0.00035 0.00029 0.00026 0.00027 0.00035 0.00038 0.00045 0.00024 0.00024 0.00017 0.00017 -0.00027 -0.00023 -0.00019 -0.00015 0.00012 0.00001 0.00011 0.00001 0.00018 0.00021 0.00022 0.00019 0.00021 0.00023 -0.00007 0.00000 -0.00010 -0.00004 -0.00009 -0.00010 -0.00009 -0.00005 -0.00006 -0.00005 -0.00007 0.00005 -0.00003 0.00008 0.00004 0.00011 0.00000 0.00008 0.00003 0.00004 -0.00003 -0.00002 -0.00007 -0.00009 0.00000 -0.00002 0.00004 0.00004 -0.00007 -0.00007 0.00001 0.00003 -0.00006 -0.00004 2.52302 2.63373 2.77829 2.77920 2.63086 2.62947 2.50253 2.66408 2.67786 2.72660 2.73231 2.63641 2.86202 2.64586 2.86160 2.71149 2.71911 2.06037 2.06177 2.69050 2.69953 2.64680 2.06541 2.64076 2.06674 2.08563 2.08587 2.08562 2.08754 2.08451 2.08458 2.07012 2.06812 2.09443 2.08037 2.09467 2.09439 2.08041 2.09429 2.09642 2.10011 2.08664 2.10527 2.10403 2.07389 2.04921 1.99394 1.98283 2.24091 2.05944 2.09528 2.11430 2.07360 2.07140 2.17171 2.04008 2.11628 2.11213 2.05478 2.12342 1.99411 2.16566 2.14293 1.98744 2.15282 2.02400 2.19605 2.06313 2.10481 2.10186 2.07652 2.11487 2.09373 2.07458 1.93679 1.93288 1.93318 1.90078 1.90134 1.85675 1.92769 1.93830 1.93831 1.90977 1.90986 1.83774 2.12000 2.05854 2.10465 2.10879 2.06549 2.10891 1.94885 1.91039 1.94892 1.88363 1.88556 1.88420 1.94998 1.90903 1.94956 1.88338 1.88608 1.88344 0.00296 -3.13890 3.13975 -0.00211 -1.05252 -3.13713 1.06069 2.09385 0.00923 -2.07613 -1.05699 -3.14112 1.05813 2.07982 -0.00431 -2.08824 3.14150 0.00012 -0.00015 -3.14153 3.14096 -0.00048 -0.00058 3.14117 -3.13994 -3.13368 0.00997 -3.13735 0.00410 -3.14047 0.00112 -0.00071 3.14088 3.13948 -0.00136 0.00002 -3.14082 0.00078 -3.14104 -3.14080 0.00056 3.13542 -1.03452 1.02126 -0.00618 2.10707 -2.12034 0.00063 -3.14114 3.14153 -0.00024 3.13552 -1.02554 1.01327 -0.00534 2.11679 -2.12759 3.14138 -0.00073 0.00004 3.14113 3.14107 -0.00094 -0.00078 3.14040 3.14083 0.00005 -0.00064 -3.14142 -3.14155 0.00034 -0.00011 -3.14140 0.00066 3.14142 -3.14042 0.00033 0.00082 -3.14109 -3.14036 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004607 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.639882e-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 R39 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 19 20 20 20 3 9 19 20 10 11 5 6 12 7 8 10 15 11 16 13 14 21 22 17 18 17 23 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3352 1.3937 1.4702 1.4707 1.3922 1.3914 1.3242 1.4097 1.417 1.4429 1.4459 1.3951 1.5145 1.4001 1.5143 1.4349 1.4389 1.0903 1.091 1.4238 1.4285 1.4006 1.093 1.3974 1.0937 1.1037 1.1038 1.1037 1.1047 1.1031 1.1031 1.0955 1.0944 1.1083 1.1009 1.1085 1.1083 1.1009 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 1 1 10 5 4 4 4 7 6 6 10 6 6 11 2 2 13 3 3 7 3 3 8 5 5 17 9 9 17 9 9 18 7 7 7 25 25 26 8 8 8 28 28 29 12 12 13 12 12 14 2 2 2 33 33 34 2 2 2 36 36 37 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 10 11 11 6 12 7 8 8 10 15 15 11 16 16 13 14 14 7 21 21 8 22 22 17 18 18 17 23 23 18 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.1133 120.3318 119.5544 120.622 120.5505 118.8275 117.4126 114.2446 113.6073 128.3963 117.9964 120.0512 121.1408 118.808 118.6831 124.4294 116.8875 121.2497 121.0199 117.7304 121.6619 114.2547 124.0833 122.7799 113.8723 123.3478 115.9655 125.8258 118.2088 120.5959 120.4264 118.9777 121.1731 119.9624 118.8644 110.9697 110.745 110.7643 108.9059 108.9397 106.3831 110.449 111.058 111.0555 109.4208 109.4276 105.2946 121.4674 117.9435 120.5891 120.8244 118.3444 120.8312 111.6595 109.4574 111.6663 107.9234 108.0328 107.9592 111.7239 109.3792 111.7056 107.9064 108.0638 107.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 9 9 9 20 20 20 9 9 9 19 19 19 1 1 11 11 1 1 10 10 6 5 5 4 4 4 4 8 8 4 4 7 7 6 6 15 15 6 6 6 10 10 10 6 6 16 16 6 6 6 11 11 11 2 2 14 14 2 2 13 13 5 5 18 18 5 5 17 17 9 9 23 23 9 9 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 11 11 11 11 5 6 6 12 12 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 7 21 7 21 8 22 8 22 12 7 8 17 18 10 15 10 15 11 16 11 16 3 21 3 21 25 26 27 25 26 27 3 22 3 22 28 29 30 28 29 30 17 23 17 23 18 24 18 24 13 31 13 31 14 32 14 32 12 31 12 31 12 32 12 0.1335 -179.8798 179.872 -0.1413 -60.2663 -179.7041 60.8091 119.9932 0.5553 -118.9314 -60.5069 -179.9128 60.6815 119.2331 -0.1728 -119.5785 179.9876 -0.0058 0.0128 -179.9805 179.9722 -0.0154 -0.053 179.9594 -179.9205 -179.5622 0.5512 -179.7789 0.2092 -179.9495 0.0501 -0.0501 179.9495 179.8946 -0.0649 0.0122 -179.9473 0.0383 -179.969 -179.9613 0.0314 179.6358 -59.2853 58.501 -0.3646 120.7143 -121.4994 0.0397 -179.9739 180.0022 -0.0114 179.6573 -58.7535 58.0612 -0.3028 121.2864 -121.8989 179.9914 -0.0443 0.0043 179.9686 179.9679 -0.0602 -0.045 179.9269 179.9542 0.0006 -0.0349 -179.9885 -179.9939 0.0246 -0.006 -179.9875 0.0356 179.988 -179.9292 0.0232 0.0462 -179.9728 -179.926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18669999999986 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,10,11,7,8,12,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NNN2N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s6;s6;s2;s3s7;s3s8;s5;s9;s9;s7;s8;s12s13;s12s14;s2;s2;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.547756 0.000000 1.273764 10.281706 0.000000 5.464233 6.138040 4.190471 0.000000 6.004821 5.598719 4.762723 1.252238 0.000000 4.062027 7.518890 2.788264 1.402207 2.173741 0.000000 3.574853 8.295509 2.413879 2.419205 3.033590 1.390658 0.000000 3.574802 8.294006 2.413889 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12.870617 2.143251 11.558101 7.485966 6.498811 8.777310 9.837542 9.312622 2.820074 11.150041 10.705492 5.214617 2.870764 4.179781 9.735232 8.671631 4.199613 5.180123 1.108452 3.279998 12.025657 11.305337 2.332577 4.670176 10.771710 9.353903 9.164420 9.527315 7.984283 8.175388 4.710562 6.197031 1.793784 1.786926 0.000000 12.446609 2.144274 11.129141 6.943880 6.564539 8.339098 8.915693 9.377123 2.822850 10.304235 10.693713 5.209650 4.179819 2.869843 8.246763 9.335665 5.172786 4.193133 3.282310 1.108300 10.924260 11.563245 4.678499 2.322225 9.084191 7.770301 7.556197 10.391593 8.792999 8.954796 6.192365 4.700116 4.165860 3.346839 3.753190 0.000000 13.723413 2.109369 12.392225 8.147321 7.593780 9.556593 10.249610 10.491011 3.387446 11.643789 11.850850 6.180973 4.574304 3.962544 9.667991 10.277457 5.823194 5.359103 2.572441 1.100902 12.317277 12.662040 4.733988 3.609463 10.543367 9.088604 9.078549 11.292707 9.764877 9.751644 6.742165 6.019283 3.349216 2.128464 3.340553 1.786226 0.000000 12.449261 2.144013 11.131835 6.947031 6.566664 8.341954 8.921380 9.376979 2.823712 10.309455 10.693899 5.211429 4.181473 2.870057 8.255970 9.332116 5.174634 4.194279 3.284187 1.108253 10.931061 11.561811 4.680501 2.320088 9.095893 7.572740 7.772086 10.385886 8.966524 8.773745 6.194518 4.701008 3.763842 3.344715 4.163446 1.793954 1.786291 0.000000 1.0946165 0.1181604 0.1069362 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= 223 223 223 223 223 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 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 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= 12246 NPrTT= 62602 LenC2= 10067 LenP2D= 31989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.93D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -874.947970309515 -874.888835767374 0.059134542141 -874.485877400379 0.402958366995 -875.148537471703 -0.662660071325 -875.115936425025 0.032601046678 -875.281945889610 -0.166009464584 -875.315634886860 -0.033688997251 -875.320967445869 -0.005332559008 -875.324310757898 -0.003343312029 -875.324477542797 -0.000166784899 -875.324928056391 -0.000450513594 -875.324940092755 -0.000012036364 -875.324944577973 -0.000004485218 -875.324738073592 0.000206504381 -875.324731937833 0.000006135760 -875.324739029648 -0.000007091815 -875.324739000589 0.000000029059 -875.324739105328 -0.000000104739 -875.324739117997 -0.000000012669 -875.324739118535 -0.000000000538 -875.324739118652 -0.000000000117 -875.324739118684 -0.000000000032 -875.324739119 22 8.726206567636e+02 -4.934122938066e+03 1.738134011754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93446190e+00 2.27154503e-02 3.38734574e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062354142 -0.000534184 -0.008743887 0.005489783 0.000135905 -0.000573600 -0.036864901 0.000124382 0.004322156 0.014995393 0.002269823 0.040155131 -0.014783550 -0.001982718 -0.038690031 0.021038376 0.000421898 0.005919407 0.011321089 0.016127337 0.000089362 0.011367348 -0.016146452 0.001859381 -0.039174304 0.000264288 0.005530534 -0.004114313 -0.000014273 0.001384142 -0.004244728 0.000412905 0.001357875 -0.019187563 -0.000614009 -0.007526545 0.010394246 0.017342528 0.000588706 0.009361970 -0.017480613 -0.004134616 0.000091238 0.008253042 0.000732083 0.000100573 -0.008234538 0.001616280 -0.003096132 0.011314047 -0.000392930 -0.003626693 -0.011454956 -0.001811762 -0.001450061 0.003222067 -0.002508000 -0.000770345 -0.003395726 0.002832050 0.003317839 0.005284449 -0.000713481 0.003350732 -0.005409768 -0.000124389 -0.004925241 0.003119106 0.000654474 -0.004852573 -0.003015110 0.001284785 0.003808302 0.002986194 -0.001053652 -0.006424087 0.002145461 -0.003703393 -0.006845584 0.000379821 0.003333115 0.003847083 -0.003125529 -0.000721998 -0.006901059 0.000028240 0.003369546 -0.006464039 -0.002495857 -0.003435978 0.004395794 0.004382051 -0.001235935 0.004409515 -0.004381159 -0.000195607 0.005020749 0.003241456 0.003955539 -0.004374126 -0.003455487 0.000593064 -0.003299836 0.012281026 -0.002827985 0.003575270 -0.003374571 -0.005342585 -0.004271756 0.003544181 0.000670206 -0.002568550 -0.012165257 0.003488536 0.062354142 0.011287031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.383881799869 -875.383903449018 -0.000021649149 -875.383903371158 0.000000077860 -875.383903375639 -0.000000004482 -875.383903522546 -0.000000146907 -875.383903534762 -0.000000012216 -875.383903535199 -0.000000000437 -875.383903535326 -0.000000000127 -875.383903535308 0.000000000018 -875.383903535314 -0.000000000006 -875.383903535 10 8.711601986641e+02 -4.863115449106e+03 1.703927117900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 4160749568 MDV= 3769497990 LenX= 3769497990 LenY= 3769441853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735797 -14.120736 -14.044337 -14.023038 -14.019865 -9.960392 -9.945737 -9.945546 -9.938977 -9.937273 -9.936862 -9.934445 -9.931638 -9.924627 -9.910638 -9.909717 -9.908349 -9.907658 -9.892113 -9.887820 -0.993828 -0.922363 -0.885887 -0.817193 -0.780071 -0.744342 -0.730804 -0.698980 -0.691972 -0.670080 -0.659103 -0.648415 -0.621350 -0.589751 -0.557754 -0.548277 -0.541927 -0.515640 -0.490602 -0.477263 -0.461712 -0.446200 -0.431449 -0.413946 -0.412463 -0.407865 -0.396200 -0.394632 -0.384726 -0.382014 -0.380970 -0.375976 -0.372367 -0.365583 -0.364067 -0.355391 -0.352343 -0.351564 -0.344833 -0.332549 -0.324445 -0.321288 -0.306188 -0.294444 -0.281878 -0.246734 -0.233861 -0.232689 -0.193797 -0.188688 -0.165809 -0.165289 -0.107664 -0.045283 -0.043498 -0.037163 0.001967 0.054674 0.068822 0.080201 0.080689 0.081382 0.092311 0.098339 0.104006 0.109545 0.121253 0.125480 0.127020 0.135014 0.136465 0.140736 0.145252 0.154145 0.160031 0.164507 0.170034 0.170112 0.173242 0.174286 0.183438 0.184244 0.193231 0.196262 0.201361 0.204175 0.219208 0.231482 0.237219 0.240005 0.240695 0.258926 0.260054 0.270272 0.280478 0.283023 0.297206 0.302789 0.309345 0.311526 0.315856 0.317875 0.331639 0.332994 0.339149 0.339386 0.348111 0.351714 0.354356 0.363602 0.364602 0.369120 0.370891 0.374519 0.386911 0.391005 0.392790 0.399178 0.405751 0.408871 0.414081 0.422171 0.427361 0.431991 0.439593 0.442317 0.449394 0.460168 0.475269 0.476843 0.498966 0.502662 0.519880 0.566910 0.574441 0.590520 0.599086 0.605505 0.612175 0.616869 0.628171 0.634109 0.636271 0.656266 0.661998 0.662604 0.670027 0.690257 0.721689 0.734305 0.742086 0.770693 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13275 0.85895 0.97983 0.96882 0.80069 1.15326 1.32861 0.19755 0.43764 0.48180 1.15909 0.83120 0.80963 0.70584 0.94598 1.17080 0.97338 0.07779 0.37697 0.09784 1.15943 0.83079 0.87060 0.63664 0.95821 1.01543 1.03127 0.02130 0.31515 0.11234 1.15986 0.83005 0.89357 0.82320 0.92885 0.87224 1.06720 0.05525 0.27734 0.17881 1.15993 0.82998 0.89759 0.86493 0.92992 0.85301 1.06294 0.05488 0.27787 0.19044 1.17433 0.81391 0.75804 0.40536 0.85333 0.83472 0.90325 0.09852 0.19910 0.05544 1.17442 0.81388 0.76110 0.39289 0.91574 0.76455 0.89386 -0.14219 0.16452 -0.11064 1.17442 0.81393 0.75978 0.38944 0.90997 0.76686 0.89522 -0.12226 0.15502 -0.12077 1.17443 0.81409 0.76887 0.32369 0.83307 0.80552 0.92239 -0.08809 0.14279 -0.11082 1.17432 0.81408 0.75744 0.50404 0.93461 0.83524 0.84471 0.12732 0.21726 0.18157 1.17434 0.81406 0.75879 0.50360 0.91727 0.83540 0.85659 0.11419 0.21940 0.18948 1.17436 0.81405 0.76655 0.34424 0.85227 0.83277 0.90844 -0.00705 0.18404 -0.03078 1.17431 0.81413 0.74593 0.52847 0.92824 0.82048 0.88980 0.05909 0.25698 0.11147 1.17432 0.81408 0.74654 0.54068 0.91734 0.81481 0.90051 0.00770 0.25924 0.14013 1.17419 0.81428 0.72481 0.73428 0.93191 0.92636 0.87385 0.21285 0.22705 0.17426 1.17420 0.81426 0.72705 0.72668 0.93562 0.92539 0.86923 0.18755 0.23618 0.17248 1.17441 0.81398 0.75485 0.56665 0.92549 0.76483 0.91172 0.06643 0.22183 0.16851 1.17438 0.81401 0.75281 0.56171 0.93452 0.76631 0.90897 0.04632 0.20984 0.14646 1.17425 0.81439 0.73372 0.70716 0.87659 0.94054 0.86994 0.17553 0.20418 0.14837 1.17425 0.81439 0.73372 0.70728 0.92837 0.93328 0.82535 0.21290 0.19896 0.11709 0.51052 0.19803 0.51003 0.20243 0.51774 0.24215 0.51771 0.24429 0.51142 0.27642 0.50606 0.24901 0.50608 0.24869 0.51239 0.28126 0.50488 0.24675 0.50485 0.24694 0.51289 0.24461 0.51055 0.22249 0.51027 0.24972 0.51312 0.26655 0.51021 0.24983 0.51036 0.24949 0.51309 0.26651 0.51039 0.24949 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.339890 -0.148528 0.048824 -0.086387 -0.121478 -0.095990 0.371880 0.378399 0.414054 -0.390593 -0.383124 0.161104 -0.328904 -0.315358 -0.793844 -0.768646 -0.368723 -0.315314 -0.644680 -0.645590 0.291455 0.287534 0.240117 0.238000 0.212154 0.244937 0.245231 0.206345 0.248366 0.248210 0.242506 0.266967 0.240007 0.220327 0.239963 0.240146 0.220401 0.240121 0.00000 -4.00957186e+00 1.27803303e-01 2.82643641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1913 0.3248 0.7184 10.2218 -115.1280 -119.9957 -105.6396 -0.0393 -0.7313 6.8208 -1.5403 -6.4079 7.9482 -0.0393 -0.7313 6.8208 -584.4053 6.0173 -4.7971 16.2667 11.6642 17.3561 15.9005 2.2216 -2.1466 -1.0043 -11544.2754 -332.1644 -1205.2224 39.7596 12.4995 29.3393 -220.9220 28.9403 -191.3999 -1935.8526 -1828.7554 -257.2889 50.9334 8.3782 9.3415 0 -875.3839035 3.648E-9 1.307E-5 -1.1451706,-4.7641234,5.909294,-0.029231,-0.5437232,5.0710845 C01 [X(C15H18N4O1)] -4.0095719 0.1278033 0.2826436 @ -0.000038786 -0.000007082 0.000005990 -0.000038895 0.000021115 -0.000004405 0.000075220 0.000029881 -0.000020294 -0.000021692 -0.000008118 0.000004900 0.000018391 -0.000000255 -0.000004354 0.000047949 0.000008911 0.000005870 0.000003951 -0.000002015 0.000005370 -0.000003467 -0.000004203 0.000001934 0.000014373 -0.000002745 -0.000001110 -0.000029191 -0.000013784 0.000014880 -0.000027362 -0.000012388 0.000000940 -0.000030508 0.000001002 -0.000011758 0.000004632 -0.000002073 0.000000807 0.000001609 0.000000198 -0.000004798 0.000001228 0.000006020 -0.000005208 -0.000010373 -0.000001437 -0.000001006 0.000006922 0.000001538 0.000001177 -0.000000543 0.000004750 0.000003511 0.000017563 0.000003933 0.000006184 0.000015375 -0.000022525 -0.000005277 0.000003614 -0.000000588 0.000003674 0.000003390 -0.000004196 -0.000001718 0.000003403 0.000003936 -0.000001546 -0.000002658 -0.000000348 0.000002732 0.000001940 -0.000000702 0.000000574 -0.000001981 -0.000003244 0.000001935 -0.000002285 -0.000006120 -0.000000677 0.000001612 0.000001158 0.000000470 0.000002176 -0.000000274 0.000005271 0.000000846 0.000001864 -0.000003608 -0.000002478 -0.000001204 0.000000831 0.000001912 -0.000000723 -0.000001381 0.000000341 -0.000000021 0.000006024 -0.000008503 0.000000006 0.000001683 -0.000003931 -0.000004264 0.000002103 0.000001012 -0.000001254 -0.000003677 -0.000006800 0.000011175 -0.000004956 0.000001996 0.000004075 -0.000001086 252.18669999999986 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,10,11,7,8,12,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NNN2N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s6;s6;s2;s3s7;s3s8;s5;s9;s9;s7;s8;s12s13;s12s14;s2;s2;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029611 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,10,11,7,8,12,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NNN2N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s6;s6;s2;s3s7;s3s8;s5;s9;s9;s7;s8;s12s13;s12s14;s2;s2;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10826.inp" -scrdir="/scratch/" chk=000029611-Freq.chk nprocshared=8 mem=31GB #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 000029611 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000034 0.044947 0.015856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.152275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.6441985574 236 552 236 72 72 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 0 252.18669999999986 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,10,11,7,8,12,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NNN2N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s6;s6;s2;s3s7;s3s8;s5;s9;s9;s7;s8;s12s13;s12s14;s2;s2;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.981770 0.000000 1.335166 10.646889 0.000000 5.584663 6.410250 4.250323 0.000000 6.405290 5.680893 5.087384 1.324249 0.000000 4.184316 7.798334 2.849158 1.409745 2.336664 0.000000 3.650298 8.663627 2.433831 2.387132 3.603322 1.442867 0.000000 3.662423 8.598644 2.450724 2.570984 2.917786 1.445885 2.476097 0.000000 10.599558 1.393694 9.265344 5.040530 4.287531 6.418866 7.329959 7.205207 0.000000 2.369476 10.037770 1.392169 3.683694 4.786824 2.458529 1.395132 2.821079 8.692028 0.000000 2.367997 9.983815 1.391440 3.795354 4.306556 2.448319 2.795576 1.400134 8.590139 2.396309 0.000000 7.759771 4.267913 6.430319 2.302778 1.417047 3.605328 4.685123 4.332496 2.874227 5.981518 5.715918 0.000000 10.115242 2.464955 8.801155 4.764563 3.714386 6.024679 7.148853 6.548269 1.434855 8.434670 7.948045 2.463893 0.000000 9.761562 2.465702 8.431310 4.192574 3.789774 5.602206 6.307132 6.608635 1.438895 7.697749 7.937940 2.457496 2.459797 0.000000 4.873468 8.318899 3.803335 2.790645 4.112792 2.576003 1.514517 3.880466 7.085787 2.505298 4.309364 4.818117 7.206148 5.864317 0.000000 4.847992 8.261218 3.795879 3.180910 2.841667 2.619070 3.904145 1.514299 6.898559 4.331582 2.484186 4.158528 5.980635 6.603697 5.192908 0.000000 8.767335 3.739964 7.465480 3.586873 2.408690 4.745061 5.962958 5.168598 2.462990 7.190020 6.566306 1.423760 1.400619 2.818098 6.219718 4.584662 0.000000 8.364426 3.742896 7.033916 2.797412 2.533462 4.206487 4.935323 5.251346 2.470800 6.320306 6.560279 1.428525 2.830873 1.397427 4.615078 5.374927 2.447559 0.000000 12.920649 1.470211 11.594549 7.433121 6.522221 8.771984 9.768284 9.402017 2.481922 11.111415 10.801889 5.167544 2.876028 3.811517 9.567590 8.851126 4.276638 4.952604 0.000000 12.638412 1.470702 11.308959 7.069887 6.568555 8.479630 9.151618 9.447386 2.485070 10.546163 10.796093 5.165947 3.811710 2.878150 8.570313 9.299204 4.947754 4.275466 2.541168 0.000000 2.524909 10.814934 2.091398 4.585607 5.767098 3.475121 2.199997 3.907837 9.501008 1.090295 3.347030 6.885080 9.348726 8.416476 2.768612 5.415020 8.150187 7.073099 11.953026 11.216384 0.000000 2.516246 10.732892 2.086916 4.745468 5.069069 3.465357 3.882862 2.197779 9.343367 3.344827 1.091035 6.484870 8.578900 8.801592 5.395009 2.720414 7.179722 7.448810 11.453438 11.628565 4.175462 0.000000 10.898142 2.722788 9.605948 5.711099 4.562654 6.898862 8.096482 7.269379 2.200414 9.341064 8.657359 3.443539 1.092972 3.460561 8.242258 6.516691 2.153975 3.923675 2.529205 4.187959 10.290447 9.195050 0.000000 10.316818 2.714577 9.004693 4.854814 4.678047 6.241029 6.745697 7.373849 2.199640 8.138390 8.649117 3.440027 3.457560 1.093668 6.067346 7.518640 3.911679 2.150458 4.179340 2.521297 8.750054 9.570541 4.378321 0.000000 4.815445 9.298796 3.980802 3.881625 5.205688 3.490709 2.169846 4.645888 8.104772 2.588905 4.792689 5.915329 8.286103 6.833958 1.103667 6.057698 7.320776 5.640532 10.584561 9.454250 2.387114 5.835556 9.330556 6.934377 0.000000 5.555061 7.798695 4.454396 2.760335 3.999709 2.884391 2.167120 4.237036 6.607062 3.239426 4.823675 4.520101 6.816301 5.356848 1.103798 5.414328 5.920709 4.176075 9.072321 7.998791 3.538124 5.899374 7.866148 5.507529 1.796078 0.000000 5.560914 7.785957 4.458388 2.750803 3.985711 2.879446 2.167257 4.234467 6.593826 3.244094 4.824870 4.506107 6.799222 5.348427 1.103657 5.410141 5.903197 4.167873 9.056065 7.989519 3.545388 5.901089 7.847101 5.503904 1.796340 1.767384 0.000000 4.742006 9.249099 3.933727 4.251358 3.938588 3.514047 4.637176 2.163860 7.906050 4.775873 2.542447 5.226103 6.906134 7.679970 6.035317 1.104680 5.529365 6.471418 9.753064 10.335335 5.812609 2.305393 7.344001 8.610929 6.805739 6.319015 6.318021 0.000000 5.544821 7.735220 4.462372 3.184895 2.607405 2.941270 4.283125 2.170314 6.398377 4.865561 3.228844 3.779314 5.434395 6.198829 5.433360 1.103076 4.069741 5.047262 8.273115 8.812547 5.941006 3.498264 5.929745 7.147574 6.357347 5.710992 5.426268 1.802064 0.000000 5.549406 7.724128 4.465301 3.175715 2.601948 2.936946 4.280065 2.170306 6.387520 4.865642 3.232465 3.769943 5.429388 6.183504 5.428201 1.103108 4.066907 5.031898 8.266528 8.798450 5.941313 3.504244 5.928779 7.129455 6.355049 5.425235 5.697434 1.802166 1.753731 0.000000 8.575701 4.634256 7.325736 3.890305 2.575792 4.806841 6.155501 4.914404 3.459998 7.257193 6.272514 2.165378 2.173324 3.913333 6.658337 4.040800 1.095462 3.432502 4.922860 5.932204 8.280694 6.739702 2.487621 5.006802 7.758765 6.444735 6.425161 4.858093 3.491198 3.497221 0.000000 7.837995 4.634698 6.533308 2.501789 2.783748 3.825193 4.260395 5.072523 3.466928 5.654119 6.266937 2.173222 3.925113 2.172127 3.694930 5.503421 3.433523 1.094403 5.934415 4.918395 6.298085 7.242751 5.017786 2.486342 4.664994 3.231244 3.230380 6.606012 5.289842 5.271627 4.325414 0.000000 12.865558 2.143070 11.553180 7.482331 6.492455 8.772847 9.837106 9.303501 2.816274 11.148852 10.696827 5.208630 2.861561 4.178225 9.739584 8.656946 4.190808 5.177106 1.108326 3.286306 12.026677 11.294107 2.320027 4.670851 10.778783 9.187545 9.340306 9.509561 8.163911 7.965404 4.700245 6.195164 0.000000 13.942116 2.109909 12.611653 8.414118 7.560639 9.775462 10.716065 10.457144 3.386111 12.076396 11.855585 6.182514 3.960722 4.575580 10.422469 9.940855 5.359972 5.827412 1.100874 2.573706 12.884838 12.527929 3.616944 4.726299 11.407963 9.896828 9.882629 10.850555 9.362234 9.353370 6.023695 6.743349 1.786417 0.000000 12.870617 2.143251 11.558101 7.485965 6.498810 8.777310 9.837541 9.312622 2.820074 11.150041 10.705492 5.214617 2.870764 4.179781 9.735231 8.671631 4.199613 5.180123 1.108452 3.279998 12.025656 11.305337 2.332577 4.670175 10.771710 9.353903 9.164420 9.527315 7.984283 8.175388 4.710561 6.197030 1.793784 1.786926 0.000000 12.446609 2.144274 11.129141 6.943879 6.564538 8.339098 8.915693 9.377123 2.822850 10.304235 10.693712 5.209650 4.179818 2.869843 8.246762 9.335664 5.172785 4.193132 3.282310 1.108300 10.924259 11.563245 4.678499 2.322225 9.084190 7.770300 7.556197 10.391592 8.792999 8.954796 6.192364 4.700116 4.165860 3.346839 3.753189 0.000000 13.723413 2.109369 12.392225 8.147320 7.593779 9.556593 10.249610 10.491011 3.387446 11.643790 11.850849 6.180973 4.574303 3.962544 9.667991 10.277457 5.823193 5.359102 2.572441 1.100901 12.317277 12.662039 4.733988 3.609463 10.543367 9.088604 9.078550 11.292707 9.764877 9.751644 6.742164 6.019283 3.349216 2.128463 3.340552 1.786226 0.000000 12.449261 2.144013 11.131835 6.947030 6.566664 8.341954 8.921380 9.376980 2.823712 10.309455 10.693899 5.211430 4.181473 2.870057 8.255970 9.332116 5.174634 4.194278 3.284187 1.108253 10.931061 11.561810 4.680502 2.320088 9.095893 7.572740 7.772086 10.385886 8.966524 8.773745 6.194518 4.701009 3.763842 3.344715 4.163446 1.793955 1.786291 0.000000 C15H18N4O 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 0 252.18669999999986 AuxInfo=1/0/N:15,16,19,20,17,18,13,14,10,11,7,8,12,9,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:38O1NNN2N2C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s6;s6;s2;s3s7;s3s8;s5;s9;s9;s7;s8;s12s13;s12s14;s2;s2;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0946165 0.1181604 0.1069362 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= 12246 NPrTT= 62602 LenC2= 10067 LenP2D= 31989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.93D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -875.033028960176 -874.969306892280 0.063722067896 -873.569745384732 1.399561507548 -875.128841373151 -1.559095988419 -875.122998764451 0.005842608700 -875.308661709159 -0.185662944708 -875.371917365493 -0.063255656334 -875.371415626001 0.000501739492 -875.382074910421 -0.010659284419 -875.383538619086 -0.001463708665 -875.383584267405 -0.000045648319 -875.383719353610 -0.000135086205 -875.383788659366 -0.000069305756 -875.383808069032 -0.000019409666 -875.383859695546 -0.000051626514 -875.383855675277 0.000004020269 -875.383860194139 -0.000004518862 -875.383860097490 0.000000096649 -875.383860240433 -0.000000142943 -875.383860247759 -0.000000007326 -875.383860248487 -0.000000000728 -875.383860248606 -0.000000000119 -875.383860248586 0.000000000020 -875.383860248633 -0.000000000047 -875.383860249 24 8.711604158427e+02 -4.863115944366e+03 1.703927469718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 4160749568 MDV= 3769497598 LenX= 3769497598 LenY= 3769441461 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= 27966 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729749. 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= 27966 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= 1.18D-14 1.00D-09 XBig12= 7.00D+03 7.89D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.29D+03 1.46D+01. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.20D+01 4.84D-01. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.30D-02 1.25D-02. 81 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.12D-06 1.68D-04. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.04D-10 1.40D-06. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.14D-14 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 616.691 1.868 196.668 -0.030 -0.138 93.893 1889.857 33.541 382.979 -0.014 -0.513 148.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2072.699S Wed May 3 04:13:14 2017 -18.73579 -14.12073 -14.04432 -14.02304 -14.01986 -9.96039 -9.94574 -9.94554 -9.93897 -9.93727 -9.93685 -9.93444 -9.93163 -9.92463 -9.91064 -9.90971 -9.90835 -9.90766 -9.89211 -9.88782 -0.99382 -0.92236 -0.88588 -0.81719 -0.78007 -0.74434 -0.73080 -0.69898 -0.69197 -0.67008 -0.65910 -0.64841 -0.62135 -0.58975 -0.55775 -0.54827 -0.54192 -0.51564 -0.49060 -0.47726 -0.46171 -0.44620 -0.43144 -0.41394 -0.41246 -0.40786 -0.39620 -0.39463 -0.38472 -0.38201 -0.38097 -0.37597 -0.37237 -0.36558 -0.36407 -0.35539 -0.35234 -0.35156 -0.34483 -0.33255 -0.32444 -0.32129 -0.30619 -0.29444 -0.28188 -0.24673 -0.23386 -0.23269 -0.19379 -0.18868 -0.16581 -0.16529 -0.10766 -0.04528 -0.04349 -0.03716 0.00197 0.05468 0.06882 0.08021 0.08069 0.08138 0.09231 0.09834 0.10401 0.10955 0.12126 0.12548 0.12702 0.13502 0.13646 0.14074 0.14525 0.15415 0.16003 0.16451 0.17005 0.17011 0.17325 0.17431 0.18347 0.18425 0.19323 0.19627 0.20136 0.20418 0.21921 0.23149 0.23722 0.24003 0.24070 0.25895 0.26006 0.27029 0.28050 0.28303 0.29721 0.30279 0.30937 0.31150 0.31586 0.31789 0.33164 0.33301 0.33914 0.33939 0.34812 0.35171 0.35435 0.36360 0.36460 0.36914 0.37091 0.37454 0.38690 0.39101 0.39279 0.39919 0.40575 0.40887 0.41408 0.42217 0.42737 0.43200 0.43959 0.44232 0.44939 0.46017 0.47528 0.47686 0.49897 0.50269 0.51989 0.56691 0.57445 0.59051 0.59910 0.60550 0.61219 0.61686 0.62817 0.63407 0.63628 0.65626 0.66200 0.66260 0.67003 0.69025 0.72167 0.73430 0.74210 0.77068 0.81385 0.82736 0.82830 0.86092 0.87119 0.89219 0.90834 0.91716 0.92113 0.93659 0.96729 0.97259 0.98108 0.99377 1.00814 1.02043 1.04040 1.04228 1.05086 1.07679 1.08130 1.08552 1.09051 1.09909 1.10288 1.10752 1.11382 1.13045 1.13995 1.17744 1.20866 1.21797 1.28913 1.30370 1.32200 1.33544 1.35676 1.36605 1.44260 1.46384 1.49727 1.55281 1.61317 1.67571 22.28220 22.31976 22.51037 22.55243 22.55537 22.57159 22.57333 22.60361 22.61892 22.62895 22.66052 22.69951 22.72600 22.74199 22.77923 31.40724 31.50158 31.54048 31.62578 41.53966 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.339899 -0.148471 0.048789 -0.086399 -0.121530 -0.095974 0.372015 0.378347 0.414051 -0.390624 -0.383104 0.161169 -0.328898 -0.315377 -0.793861 -0.768619 -0.368774 -0.315344 -0.644526 -0.645760 0.291461 0.287522 0.240109 0.238010 0.212151 0.244938 0.245231 0.206341 0.248367 0.248191 0.242547 0.266975 0.239973 0.220291 0.239923 0.240173 0.220427 0.240158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C C C C C C C C C -0.339899 -0.148471 0.048789 -0.086399 -0.121530 -0.095974 0.372015 0.378347 0.414051 -0.099163 -0.095582 0.161169 -0.088789 -0.077367 -0.091541 -0.065720 -0.126227 -0.048369 0.055661 0.054999 0.00000 -4.01233306e+00 2.71992433e-01 -1.22666052e-03 6.16690609e+02 1.86823833e+00 1.96668368e+02 -3.04840734e-02 -1.37725404e-01 9.38932727e+01 -7.9649 -3.5790 -0.0002 0.0006 0.0007 1.6964 17.1315 29.3234 51.2726 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 15.1781 29.3210 51.2683 60.8753 69.3872 118.5237 139.0360 145.0498 159.5580 179.2944 190.5354 194.0194 203.4791 216.7543 238.5308 266.0093 270.1426 319.6631 328.2428 355.4698 383.7074 416.4399 436.8649 437.6957 484.1169 492.0289 520.4536 523.3171 531.3105 558.8011 590.0286 602.5059 609.9690 634.0708 714.4775 731.1989 750.2400 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