Gaussian 09 GINC-KIMIK2022 CBGUSER 000282734 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.16619999999983 0 1 AuxInfo=1/0/N:22,17,15,21,19,14,18,13,12,20,16,11,10,9,7,6,8,5,4,3,2,1/CRV:1.2,2.3,4.3,5.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:36OOOONN2N2NNN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6;s5;s16;s17s18;s7s8s18;s6s7;s10s19;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s21;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6165.inp" -scrdir="/scratch/" chk=000282734.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 000282734 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 21 11 14 12 30 13 31 15 32 11 16 17 16 21 20 21 9 20 34 35 36 22 12 23 13 24 14 25 15 26 27 28 18 19 29 19 20 22 33 1.4329 1.4569 1.4312 0.9832 1.4059 1.0137 1.4293 0.9865 1.4811 1.4067 1.4187 1.3764 1.3592 1.3837 1.3677 1.4158 1.3754 1.0233 1.0327 1.0326 1.1573 1.5468 1.1225 1.5574 1.112 1.5528 1.1164 1.5383 1.1131 1.1101 1.1059 1.436 1.3881 1.0796 1.4414 1.4264 1.4154 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 15 11 11 16 16 20 9 9 20 8 8 35 1 1 1 5 5 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 5 5 6 5 5 19 16 16 19 17 17 18 7 7 8 6 6 7 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 30 31 32 16 17 17 21 21 20 34 34 35 36 36 5 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 6 18 18 19 29 29 19 20 20 18 22 22 8 18 18 7 33 33 111.7781 110.0625 110.9805 110.8883 129.056 122.8489 107.6696 114.3493 118.5177 124.1522 113.166 122.6767 110.0038 109.9367 105.3169 107.938 107.6053 104.6337 114.0803 109.3222 112.7057 103.5328 110.1673 109.9708 105.6544 115.276 111.8414 111.4531 114.6972 103.3755 105.4829 110.5311 111.4189 106.2998 106.7528 102.3767 117.5287 111.2419 111.2692 113.933 103.146 108.5746 111.1682 110.8772 108.7779 127.5972 108.2508 124.1405 109.4649 121.5026 129.0323 106.7176 116.4343 136.8478 107.87 126.2593 125.8706 117.6711 119.6799 122.6489 126.8754 117.0487 116.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 10 10 22 22 19 19 8 8 -1 -2 179.4202 estimate D2E/DX2|estimate D2E/DX2 179.9955 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 14 14 14 11 11 11 30 30 30 31 31 31 32 32 32 16 16 16 17 17 17 11 11 17 17 11 11 16 16 21 21 16 16 21 21 20 20 20 20 34 34 9 9 34 34 1 1 1 5 5 5 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 5 5 6 6 5 5 29 29 16 16 20 20 16 16 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 21 21 20 20 21 21 9 9 9 9 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 5 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 6 18 6 18 19 29 19 29 5 18 7 33 8 18 6 33 35 36 35 36 7 18 7 18 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 18 22 18 22 17 22 17 22 7 8 7 8 107.612 -15.9378 -136.0303 18.9683 -107.2537 135.7522 -165.6392 81.775 -41.9469 -64.6268 55.1367 176.6375 49.2182 169.8398 -74.8694 -86.893 32.6378 159.847 84.665 -155.8042 -28.595 -7.0222 174.1823 -179.585 1.6196 -174.7685 5.3733 -1.6402 178.5017 -179.2238 -0.606 0.5718 -179.3893 179.6936 -0.1817 -0.1943 179.7672 57.4583 -58.0781 -121.7377 122.7259 0.3969 -179.7318 179.5187 -0.61 -109.6904 6.1403 130.1682 130.5913 -113.578 10.4499 5.1502 120.9809 -114.9912 -118.8777 116.0448 -4.5108 129.9109 4.8334 -115.7223 3.7512 -121.3263 118.1181 -136.9823 -17.5716 112.3309 -13.9499 105.4608 -124.6367 106.0225 -134.5668 -4.6643 146.829 30.8081 -90.3327 27.6579 -88.3629 150.4963 -102.2319 141.7472 20.6064 -1.0145 179.1322 -179.8614 0.2853 1.0001 -178.9305 -179.1556 0.9138 0.0081 179.9389 179.8161 -0.2531 0.1325 -179.7364 -179.6622 0.469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11384 LenP2D= 36912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.08D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00450 0.00502 0.00612 0.00870 0.01087 0.01128 0.01576 0.01614 0.01644 0.01716 0.01835 0.01865 0.01931 0.01984 0.02018 0.02052 0.02154 0.02846 0.03432 0.03590 0.03969 0.04133 0.04755 0.04899 0.05177 0.05560 0.05706 0.05809 0.05922 0.06159 0.06440 0.06574 0.06896 0.07753 0.08357 0.09159 0.09479 0.11625 0.11684 0.13995 0.14978 0.15305 0.15827 0.16000 0.16003 0.16009 0.16064 0.16731 0.18689 0.19270 0.21721 0.22006 0.23177 0.23678 0.24380 0.24544 0.24932 0.25004 0.25055 0.25296 0.25647 0.26114 0.27217 0.31105 0.31417 0.31910 0.32172 0.32246 0.32553 0.32695 0.33080 0.33194 0.34256 0.34864 0.36053 0.36186 0.36321 0.38176 0.38861 0.39500 0.40478 0.40677 0.41514 0.42283 0.42382 0.43037 0.43121 0.43267 0.43542 0.43818 0.46127 0.46573 0.49178 0.49561 0.49961 0.50754 0.51484 0.52185 0.62709 1.22038 1.35768 RFO step: Lambda=-3.41263458D-07. 1 2 0.00101943 0.00000075 0.00000058 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.76306 2.83453 2.77698 1.87085 2.75081 1.97273 2.76493 1.89562 2.78536 2.64554 2.63718 2.58325 2.57804 2.60108 2.56960 2.68155 2.59855 1.93112 1.94652 1.94637 2.26399 2.94647 2.09097 2.94175 2.09169 2.93342 2.08427 2.92254 2.09299 2.09674 2.08072 2.68918 2.65008 2.05526 2.74343 2.70944 2.68779 2.06604 1.89556 1.91003 1.91433 1.83408 2.22262 2.16340 1.89281 1.99013 2.06689 2.16085 2.01279 2.10953 1.92818 1.92783 1.92433 1.89372 1.87538 1.93301 2.01915 1.86114 1.88173 1.81003 1.96346 1.94368 1.83343 1.97345 1.93436 1.95944 1.97538 1.85541 1.79418 1.94346 1.93838 1.82636 1.88829 1.88647 1.98537 1.90902 1.96092 1.94057 1.95304 1.84870 1.88263 1.93951 1.89972 2.21848 1.88947 2.17517 1.91471 2.11437 2.25410 1.86812 2.02960 2.38545 1.85953 2.21280 2.21085 2.05671 2.08724 2.13924 2.21731 2.03273 2.03314 3.10077 3.14067 2.41171 0.21682 -1.83432 -0.51348 -2.63591 1.51972 3.09929 1.12757 -1.05623 -0.74381 1.27785 -2.87288 -1.07752 1.02899 3.09672 -1.12712 0.98107 3.07322 1.90240 -2.27259 -0.18044 -0.09507 3.05841 -3.13872 0.01477 -3.06344 0.07438 -0.01571 3.12211 -3.13315 -0.00528 -0.00262 3.14116 3.13885 -0.00282 0.00666 -3.13713 1.06868 -1.06512 -2.06784 2.08154 0.00213 -3.13939 3.13838 -0.00314 -1.90036 0.16361 2.27513 2.26476 -1.95445 0.15707 0.18387 2.24784 -1.92382 -2.65675 1.49796 -0.57862 1.66915 -0.45932 -2.53590 -0.46787 -2.59634 1.61026 -1.52544 0.53183 2.74018 0.59219 2.64946 -1.42537 2.67231 -1.55360 0.65476 2.65639 0.50890 -1.57215 0.63519 -1.51230 2.68984 -1.54567 2.59002 0.50897 -0.00836 3.13852 -3.13843 0.00845 0.01026 -3.13246 -3.12717 0.01330 -0.00109 -3.14156 3.13360 -0.00687 -0.00400 3.13751 -3.13823 0.00329 0.00004 0.00001 0.00007 0.00001 -0.00009 -0.00003 -0.00003 -0.00002 -0.00010 0.00002 -0.00003 0.00005 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00013 0.00008 -0.00015 0.00011 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00016 0.00007 0.00005 0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00007 -0.00002 0.00001 -0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00013 0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00006 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00005 -0.00001 -0.00004 0.00010 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00015 -0.00003 -0.00004 -0.00007 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00003 0.00005 -0.00001 0.00000 0.00010 -0.00006 0.00005 -0.00007 -0.00002 0.00005 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00016 0.00010 -0.00012 0.00001 0.00015 -0.00001 -0.00023 0.00009 -0.00015 0.00000 0.00029 0.00009 -0.00001 -0.00003 -0.00023 0.00015 0.00005 0.00007 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0.00007 -0.00006 -0.00029 0.00004 -0.00015 0.00017 0.00005 -0.00005 0.00000 0.00001 0.00004 -0.00004 0.00006 0.00009 0.00017 0.00002 0.00004 -0.00018 -0.00016 0.00017 0.00011 0.00011 -0.00001 -0.00010 0.00007 0.00003 -0.00007 0.00002 -0.00003 0.00014 0.00005 -0.00021 0.00001 0.00013 -0.00031 0.00012 -0.00038 0.00013 0.00031 0.00002 0.00000 0.00018 -0.00035 -0.00001 0.00017 0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00001 0.00001 -0.00010 -0.00030 -0.00013 -0.00018 0.00040 0.00093 0.00066 0.00150 0.00136 0.00155 0.00072 0.00077 0.00087 -0.00208 -0.00250 -0.00219 -0.00131 -0.00136 -0.00120 -0.00037 -0.00042 -0.00026 0.00057 -0.00006 -0.00026 -0.00089 0.00017 -0.00044 0.00094 0.00033 -0.00093 -0.00020 0.00078 -0.00127 0.00014 0.00039 -0.00090 0.00116 0.00038 0.00007 0.00022 -0.00009 0.00005 -0.00021 0.00022 -0.00005 -0.00025 -0.00018 -0.00021 -0.00019 -0.00012 -0.00015 -0.00038 -0.00031 -0.00035 0.00061 0.00061 0.00067 0.00045 0.00044 0.00050 0.00041 0.00041 0.00047 -0.00055 -0.00105 -0.00082 -0.00051 -0.00101 -0.00078 -0.00073 -0.00122 -0.00099 0.00161 0.00183 0.00185 0.00187 0.00209 0.00211 0.00175 0.00196 0.00199 0.00051 0.00041 -0.00010 -0.00020 -0.00061 -0.00043 0.00006 0.00024 0.00006 -0.00012 0.00018 0.00000 0.00010 0.00037 -0.00003 0.00023 2.76314 2.83446 2.77718 1.87086 2.75071 1.97273 2.76482 1.89554 2.78522 2.64558 2.63711 2.58331 2.57809 2.60106 2.56957 2.68147 2.59855 1.93113 1.94648 1.94633 2.26398 2.94647 2.09095 2.94187 2.09168 2.93358 2.08425 2.92249 2.09297 2.09676 2.08072 2.68919 2.65011 2.05526 2.74342 2.70945 2.68777 2.06604 1.89563 1.90997 1.91404 1.83412 2.22247 2.16357 1.89286 1.99008 2.06689 2.16086 2.01283 2.10949 1.92824 1.92792 1.92449 1.89373 1.87542 1.93283 2.01899 1.86130 1.88184 1.81015 1.96345 1.94358 1.83350 1.97348 1.93429 1.95946 1.97535 1.85556 1.79423 1.94325 1.93840 1.82649 1.88798 1.88659 1.98499 1.90914 1.96123 1.94059 1.95305 1.84888 1.88228 1.93950 1.89989 2.21854 1.88942 2.17516 1.91470 2.11438 2.25409 1.86815 2.02962 2.38540 1.85953 2.21282 2.21084 2.05674 2.08723 2.13922 2.21736 2.03268 2.03315 3.10078 3.14057 2.41142 0.21669 -1.83451 -0.51309 -2.63498 1.52038 3.10079 1.12893 -1.05468 -0.74309 1.27862 -2.87201 -1.07960 1.02649 3.09453 -1.12842 0.97971 3.07203 1.90203 -2.27301 -0.18070 -0.09451 3.05834 -3.13898 0.01388 -3.06327 0.07394 -0.01477 3.12244 -3.13408 -0.00548 -0.00184 3.13989 3.13899 -0.00242 0.00575 -3.13597 1.06906 -1.06505 -2.06762 2.08146 0.00218 -3.13961 3.13860 -0.00318 -1.90062 0.16342 2.27491 2.26457 -1.95458 0.15691 0.18349 2.24753 -1.92417 -2.65614 1.49857 -0.57795 1.66959 -0.45888 -2.53540 -0.46746 -2.59594 1.61073 -1.52600 0.53078 2.73936 0.59168 2.64845 -1.42614 2.67159 -1.55482 0.65376 2.65800 0.51073 -1.57030 0.63706 -1.51021 2.69195 -1.54393 2.59198 0.51096 -0.00785 3.13893 -3.13853 0.00825 0.00964 -3.13289 -3.12711 0.01354 -0.00103 3.14150 3.13378 -0.00687 -0.00390 3.13788 -3.13826 0.00352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000033 0.005523 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.623095e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 21 11 14 12 30 13 31 15 32 11 16 17 16 21 20 21 9 20 34 35 36 22 12 23 13 24 14 25 15 26 27 28 18 19 29 19 20 22 33 1.4622 1.5 1.4695 0.99 1.4557 1.0439 1.4631 1.0031 1.4739 1.4 1.3955 1.367 1.3642 1.3764 1.3598 1.419 1.3751 1.0219 1.0301 1.03 1.1981 1.5592 1.1065 1.5567 1.1069 1.5523 1.1029 1.5465 1.1076 1.1095 1.1011 1.4231 1.4024 1.0876 1.4518 1.4338 1.4223 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 15 11 11 16 16 20 9 9 20 8 8 35 1 1 1 5 5 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 27 5 5 6 5 5 19 16 16 19 17 17 18 7 7 8 6 6 7 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 30 31 32 16 17 17 21 21 20 34 34 35 36 36 5 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 15 26 15 26 26 14 27 28 27 28 28 6 18 18 19 29 29 19 20 20 18 22 22 8 18 18 7 33 33 108.6077 109.4366 109.6828 105.0852 127.3466 123.9536 108.4498 114.0262 118.4241 123.8075 115.3246 120.8672 110.4766 110.4565 110.2557 108.5019 107.4515 110.7533 115.6888 106.6353 107.8152 103.7073 112.4978 111.3649 105.0479 113.0706 110.8309 112.2674 113.181 106.3074 102.7989 111.3523 111.0612 104.6426 108.1911 108.0867 113.7531 109.3785 112.3522 111.1864 111.9011 105.9227 107.8665 111.1257 108.8461 127.1095 108.2588 124.628 109.7048 121.1445 129.1502 107.0357 116.2873 136.676 106.5432 126.7844 126.6724 117.8406 119.5899 122.5695 127.0424 116.4669 116.4906 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 10 22 19 8 -1 177.6609 -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 14 14 14 11 11 11 30 30 30 31 31 31 32 32 32 16 16 16 17 17 17 11 11 17 17 11 11 16 16 21 21 16 16 21 21 20 20 20 20 34 34 9 9 34 34 1 1 1 5 5 5 23 23 23 2 2 2 11 11 11 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 13 13 13 26 26 26 5 5 6 6 5 5 29 29 16 16 20 20 16 16 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 21 21 20 20 21 21 9 9 9 9 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 5 12 23 13 15 26 11 13 24 12 14 25 14 27 28 1 12 23 1 12 23 6 18 6 18 19 29 19 29 5 18 7 33 8 18 6 33 35 36 35 36 7 18 7 18 2 13 24 2 13 24 2 13 24 3 14 25 3 14 25 3 14 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 18 22 18 22 17 22 17 22 7 8 7 138.1809 12.4229 -105.099 -29.4204 -151.0266 87.0735 177.5763 64.6049 -60.5175 -42.617 73.2155 -164.604 -61.7375 58.9569 177.4292 -64.5791 56.2112 176.0827 108.9997 -130.21 -10.3385 -5.4474 175.2339 -179.8352 0.8461 -175.5222 4.2616 -0.9001 178.8836 -179.5161 -0.3024 -0.1502 179.9754 179.8428 -0.1614 0.3813 -179.7443 61.2308 -61.0268 -118.4786 119.2637 0.1218 -179.8739 179.8159 -0.1798 -108.8829 9.374 130.3552 129.7612 -111.9819 8.9993 10.535 128.7918 -110.2269 -152.2208 85.8268 -33.1524 95.6352 -26.3173 -145.2965 -26.807 -148.7595 92.2613 -87.4015 30.4714 157.001 33.93 151.8029 -81.6675 153.1123 -89.0149 37.5147 152.2 29.1578 -90.0776 36.3938 -86.6484 154.1163 -88.5606 148.3972 29.1619 -0.4789 179.8239 -179.8186 0.4842 0.5876 -179.4769 -179.1738 0.7618 -0.0624 180.002 179.5419 -0.3937 -0.2294 179.7663 -179.8074 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.16619999999983 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4.805452 8.626097 5.404079 4.358488 2.600916 3.355237 2.353909 2.866004 7.165751 5.015708 2.632659 0.000000 5.159002 6.516235 3.509324 5.299539 4.549553 2.094264 2.090578 4.445968 4.758809 7.374285 5.165615 5.065274 4.759988 5.353785 5.211098 3.280181 5.540800 3.825341 5.237339 3.324879 1.093300 6.367537 6.233584 4.598631 5.546078 6.443514 4.478875 6.207437 6.576221 6.806676 2.706498 4.514836 0.000000 6.867422 8.256473 7.461828 9.325605 4.886918 4.845013 3.293738 1.021907 2.073269 2.858426 6.354996 7.176762 7.903552 8.059302 8.456564 4.089475 4.365715 2.691661 2.974890 2.092143 4.434968 2.629986 6.818142 6.723984 8.937492 8.920531 7.615283 9.174081 5.194347 8.932434 6.435142 8.828192 5.360806 0.000000 7.773790 9.553118 7.634934 9.236146 6.304623 5.139306 2.804493 2.024169 1.030055 5.537632 7.617735 8.227049 8.494136 8.683219 8.637312 5.082899 6.301987 4.117461 5.095185 2.765799 4.103143 5.203535 8.370587 7.745687 9.492221 9.707998 7.645317 9.389191 7.294126 10.118480 6.618675 8.677956 4.566257 2.747211 0.000000 8.074398 9.283329 7.582812 9.581815 6.304706 5.136995 2.800155 2.023872 1.029974 5.540075 7.639684 8.023662 8.455364 8.920432 9.085943 5.083659 6.306334 4.117392 5.097788 2.764227 4.097906 5.206324 8.369007 7.346669 9.381002 9.928259 8.205231 9.956244 7.302425 9.748328 6.594981 8.896807 4.558612 2.750832 1.690110 0.000000 0.4981856 0.1783752 0.1472068 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11222 LenP2D= 36149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1093.34544178037 -1093.28350263907 0.061939141300 -1093.56236802396 -0.278865384884 -1093.56625021926 -0.003882195308 -1093.62586524855 -0.059615029280 -1093.63044931232 -0.004584063775 -1093.63131334053 -0.000864028214 -1093.63136658052 -0.000053239989 -1093.63137436707 -0.000007786542 -1093.63130069143 0.000073675631 -1093.63130045173 0.000000239700 -1093.63130107563 -0.000000623893 -1093.63130123608 -0.000000160459 -1093.63130128245 -0.000000046366 -1093.63130128364 -0.000000001189 -1093.63130128382 -0.000000000186 -1093.63130128385 -0.000000000025 -1093.63130128391 -0.000000000061 -1093.63130128 18 1.089394301538e+03 -6.316269697559e+03 2.253277283719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31268230e+00 -1.16798184e-01 -6.55532884e-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 8 8 8 8 7 7 7 7 7 7 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 0.005043307 0.014293334 0.017432229 0.008162995 0.024614378 -0.012248160 -0.003720473 -0.028628803 -0.027847072 -0.000661946 -0.033427335 0.000837267 -0.017857064 0.009509967 0.002193292 0.007697160 0.005842500 0.003488408 -0.003328342 0.002227113 0.001812056 -0.003823368 0.003661904 0.003330600 0.001466889 -0.011150864 -0.006072288 -0.077751654 0.026407586 0.036323621 -0.010231819 0.003864314 0.000383190 -0.003022812 0.007343243 0.003188809 0.000930191 0.002840468 0.000255417 0.011032831 0.007910596 0.013833789 -0.008439859 -0.003565753 0.008941462 -0.006879066 -0.006546299 -0.004784889 0.016604657 -0.008463301 -0.011601028 0.013190876 0.000678813 -0.003199922 -0.007335949 -0.002926352 0.001397213 0.002778077 -0.006910660 -0.004537043 -0.004038548 -0.001517114 0.000593249 0.071584289 -0.022329692 -0.032224723 -0.005839598 -0.011776100 -0.008768454 0.001645158 -0.002426539 0.009544022 -0.009940627 0.004858015 0.004669824 -0.000890114 -0.007657827 -0.004468799 0.006730332 0.004917409 0.002402853 -0.001186263 0.005899679 0.003879674 0.002636237 0.004888443 0.001731273 0.003251071 -0.000481309 -0.003860062 0.011416199 0.007760604 -0.000798649 0.001138748 -0.001491543 -0.001747260 -0.002468566 0.005947016 0.003753237 0.004691166 0.000880100 -0.001078430 -0.000076159 0.000519388 0.005609208 -0.002507956 0.004434623 -0.002363913 0.077751654 0.014378707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.67662164556 -1093.67667260080 -0.000050955242 -1093.67667032777 0.000002273029 -1093.67667354889 -0.000003221114 -1093.67667354676 0.000000002131 -1093.67667360466 -0.000000057898 -1093.67667360685 -0.000000002196 -1093.67667360715 -0.000000000297 -1093.67667360724 -0.000000000090 -1093.67667360727 -0.000000000028 -1093.67667361 10 1.088816651210e+03 -6.249673929632e+03 2.219924816159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85927 0.94903 0.92331 1.06014 1.20016 1.13834 0.26704 0.36664 0.36513 1.13236 0.85944 0.94569 0.92055 1.17734 1.09806 1.16031 0.39083 0.39861 0.37160 1.13228 0.85951 0.93326 0.92123 1.10948 1.05976 1.28429 0.29302 0.36629 0.52649 1.13235 0.85949 0.94629 0.90574 1.16474 1.20818 1.06483 0.42532 0.45021 0.28991 1.15920 0.83095 0.83244 0.69078 0.98637 0.99195 1.10941 0.08005 0.10087 0.36137 1.15958 0.83050 0.86097 0.78255 1.11865 0.92577 0.93765 0.32365 -0.01955 0.31058 1.15970 0.83039 0.88309 0.72399 0.98768 1.05123 0.90593 0.01997 0.20796 0.29266 1.15911 0.83123 0.82084 0.72314 0.94529 0.96924 1.18352 0.13816 0.18212 0.43035 1.15942 0.83102 0.85245 0.76952 1.16258 0.88581 0.98242 0.49753 0.15273 0.19781 1.16045 0.82960 0.95069 0.78694 1.01064 0.83774 0.85181 0.17157 0.20424 0.22983 1.17447 0.81398 0.75317 0.56967 0.75861 0.93723 0.83228 0.00365 0.13622 0.07392 1.17446 0.81399 0.74306 0.59880 0.85605 0.77308 0.91564 0.06828 0.02803 0.21513 1.17445 0.81404 0.74233 0.55130 0.89815 0.76005 0.89088 0.21376 0.08000 0.10246 1.17452 0.81393 0.75192 0.54945 0.75424 0.90965 0.86605 0.03775 0.09801 0.05924 1.17440 0.81421 0.74374 0.61549 0.91035 0.80909 0.87027 0.19159 0.10496 0.13818 1.17426 0.81399 0.76334 0.24101 0.90557 0.84308 0.84417 0.04017 -0.02831 0.16482 1.17437 0.81406 0.75960 0.54330 0.85900 0.91485 0.81194 0.06107 0.16702 0.20425 1.17418 0.81384 0.74157 0.49018 0.90314 0.89361 0.86440 0.01165 -0.04767 0.20676 1.17415 0.81403 0.73851 0.40964 0.88864 0.89389 0.89032 -0.12672 -0.13800 0.18330 1.17439 0.81393 0.77378 0.27462 0.86776 0.89452 0.79070 -0.02371 0.12042 0.16865 1.17445 0.81419 0.78165 0.46378 0.86244 0.92087 0.77477 0.16363 0.16889 0.18933 1.17455 0.81362 0.78208 0.31745 0.92057 0.81833 0.80442 0.16744 0.24200 0.21265 0.51089 0.24966 0.51258 0.22166 0.51484 0.21619 0.51598 0.24670 0.51087 0.28364 0.51780 0.25822 0.50871 0.20168 0.48495 0.16102 0.43798 0.14772 0.46638 0.15459 0.51403 0.22452 0.48651 0.15104 0.49602 0.19424 0.49618 0.19493 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 O O O O N N N N N N 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 -0.261504 -0.454786 -0.485608 -0.447073 -0.143400 -0.230346 -0.062586 -0.383003 -0.491288 -0.033504 -0.053206 -0.186530 -0.227412 -0.014770 -0.372268 0.237906 -0.309459 -0.051672 0.272242 0.144916 -0.313994 -0.253114 0.239452 0.265765 0.268970 0.237318 0.205491 0.223980 0.289608 0.354027 0.414299 0.379027 0.261446 0.362449 0.309740 0.308885 0.00000 -1.14755492e-01 4.56929382e-01 -1.04492489e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2917 1.1614 -2.6559 2.9134 -155.6039 -131.8320 -125.5169 28.2399 -1.1949 -2.4094 -17.9530 5.8190 12.1340 28.2399 -1.1949 -2.4094 25.4567 -6.9920 -0.8713 -29.0990 11.1696 -60.7535 8.6537 6.8975 -4.4955 4.1675 -7754.4449 -2067.9850 -657.1499 756.9422 13.4371 242.7150 -79.8986 17.2627 -174.2761 -1738.8110 -1119.3578 -446.0894 -114.5860 9.8292 101.2244 0 -1093.6766736 4.608E-9 3.923E-5 -13.347613,4.3262507,9.0213623,20.9956737,-0.8884064,-1.7913461 C01 [X(C12H14N6O4)] -0.1147555 0.4569294 -1.0449249 @ -0.000006277 -0.000006548 0.000075575 0.000038946 0.000055092 -0.000000075 -0.000012265 0.000022043 0.000023708 -0.000075142 0.000058356 -0.000009735 0.000037589 0.000066946 0.000092714 0.000074634 -0.000006816 -0.000093903 -0.000000060 0.000016031 -0.000028302 -0.000044792 -0.000037198 -0.000006083 0.000058249 -0.000002941 -0.000013604 0.000006665 -0.000007602 -0.000023116 -0.000087748 -0.000006939 -0.000018099 -0.000060015 -0.000019261 -0.000004712 -0.000039139 -0.000120509 -0.000058499 0.000041877 0.000057120 0.000030998 0.000054354 -0.000081378 -0.000027269 0.000005044 0.000000821 -0.000098332 0.000012303 0.000003690 -0.000078991 0.000013224 0.000004628 0.000015573 -0.000020154 -0.000017362 0.000007117 0.000010226 -0.000030415 0.000012430 -0.000026380 -0.000045988 0.000138411 -0.000002720 0.000003407 0.000027985 0.000018305 -0.000012981 0.000017561 0.000002141 -0.000012323 0.000000587 -0.000009273 0.000021355 0.000005589 -0.000003029 0.000010877 -0.000009241 -0.000013513 0.000015801 -0.000026249 -0.000008834 0.000036709 0.000019092 -0.000003300 0.000003627 -0.000002177 -0.000010832 0.000000954 -0.000024051 0.000041323 0.000043335 0.000055581 0.000024581 -0.000051180 0.000022402 -0.000000772 0.000016084 -0.000043445 0.000006385 0.000002446 -0.000000606 -0.000010915 0.000015018 0.000005020 -0.000010687 0.000005098 0.000016146 292.16619999999983 AuxInfo=1/0/N:22,17,15,21,19,14,18,13,12,20,16,11,10,9,7,6,8,5,4,3,2,1/CRV:1.2,2.3,4.3,5.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:36OOOONN2N2NNN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6;s5;s16;s17s18;s7s8s18;s6s7;s10s19;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s21;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282734 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H14N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.16619999999983 0 1 AuxInfo=1/0/N:22,17,15,21,19,14,18,13,12,20,16,11,10,9,7,6,8,5,4,3,2,1/CRV:1.2,2.3,4.3,5.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:36OOOONN2N2NNN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6;s5;s16;s17s18;s7s8s18;s6s7;s10s19;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s21;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13135.inp" -scrdir="/scratch/" chk=000282734-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 000282734 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000072 0.127823 0.028840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.348718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.2557422899 248 584 248 80 80 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 36 36 36 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 0 292.16619999999983 AuxInfo=1/0/N:22,17,15,21,19,14,18,13,12,20,16,11,10,9,7,6,8,5,4,3,2,1/CRV:1.2,2.3,4.3,5.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:36OOOONN2N2NNN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6;s5;s16;s17s18;s7s8s18;s6s7;s10s19;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s21;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282700 0.000000 3.161186 3.745191 0.000000 3.714972 5.167218 2.730053 0.000000 2.382900 3.565410 3.809420 5.551327 0.000000 3.327635 4.732153 2.637690 4.712428 2.477463 0.000000 5.495741 6.983694 4.892000 6.789504 4.131546 2.438263 0.000000 6.609130 8.060552 6.843339 8.723426 4.751229 4.213176 2.356542 0.000000 7.778860 9.265913 7.666194 9.499960 6.051031 5.104737 2.807708 1.419013 0.000000 6.879063 7.943579 8.402882 10.139370 4.853298 6.107462 5.556463 3.768965 4.923009 0.000000 1.462151 2.382536 3.285735 4.693135 1.473947 3.121785 5.259689 6.176794 7.431818 6.173621 0.000000 2.436477 1.469514 2.501929 4.342488 2.568285 3.285208 5.598827 6.866539 8.008707 7.275383 1.559205 0.000000 2.415932 2.516643 1.455669 2.837688 3.505867 3.368001 5.795747 7.443925 8.449516 8.346295 2.472812 1.556706 0.000000 1.499968 3.146648 2.511484 2.483574 3.568909 3.846475 6.202817 7.677264 8.740539 8.287883 2.405705 2.429736 1.552300 0.000000 2.467811 4.659796 2.842900 1.463141 4.543786 4.180476 6.302032 7.967046 8.873304 9.014486 3.693293 3.800876 2.595266 1.546541 0.000000 3.099174 4.513317 3.569977 5.525441 1.399957 1.366995 2.744812 3.713715 4.889909 4.868595 2.576032 3.235457 3.820255 4.075561 4.695192 0.000000 3.419334 4.423370 5.203014 6.857994 1.395537 3.596769 4.628468 4.526748 5.929963 3.652279 2.533326 3.740998 4.837170 4.766265 5.742116 2.268035 0.000000 4.283176 5.678257 4.945266 6.856196 2.287643 2.470742 2.428837 2.463588 3.784494 3.660526 3.723275 4.526917 5.237477 5.418410 5.970616 1.423051 2.287714 0.000000 4.433234 5.627299 5.795670 7.583158 2.287768 3.634025 3.854280 3.234251 4.652853 2.619825 3.701498 4.765537 5.745757 5.763247 6.526239 2.311533 1.402364 1.451762 0.000000 5.376485 6.844886 5.471604 7.392208 3.615429 2.839386 1.376431 1.375092 2.464928 4.180249 4.970724 5.583244 6.084135 6.360888 6.670308 2.426520 3.714257 1.433775 2.681761 0.000000 4.600652 6.035892 3.566066 5.512036 3.638419 1.364240 1.359773 3.594922 4.167475 6.301664 4.465962 4.593298 4.574689 5.074939 5.145700 2.290947 4.515889 2.732133 4.146925 2.350599 0.000000 5.735325 6.847204 7.212181 8.966332 3.666088 4.966350 4.693661 3.310475 4.646922 1.198052 5.016593 6.110702 7.152657 7.119932 7.864463 3.693944 2.525542 2.568467 1.422314 3.347966 5.279010 0.000000 2.123389 2.288022 4.286805 5.493654 2.081020 4.163066 6.160313 6.789258 8.117366 6.158953 1.106495 2.170512 3.263853 3.049576 4.435820 3.418542 2.579731 4.335980 3.943588 5.694316 5.480695 5.085233 0.000000 3.276296 2.137704 2.580087 4.942918 2.656340 2.967000 5.078197 6.367831 7.446305 7.040512 2.238052 1.106873 2.207712 3.361967 4.558531 2.996523 3.780147 4.189780 4.574430 5.111566 4.130180 5.893865 2.885194 0.000000 3.353929 2.629952 2.058422 2.935381 4.517736 4.358963 6.749959 8.464173 9.438017 9.348560 3.383775 2.211364 1.102949 2.203786 3.102606 4.871521 5.807327 6.281572 6.766149 7.103050 5.489275 8.161200 3.984059 2.782228 0.000000 2.123233 3.018478 3.416181 3.012126 4.230457 4.879408 7.249209 8.611773 9.732030 8.871900 2.866619 2.839897 2.185694 1.107561 2.218400 4.969400 5.283831 6.273930 6.430689 7.319621 6.145795 7.732954 3.140101 3.900602 2.410316 0.000000 2.462639 5.139337 2.915801 2.140786 4.197145 3.560556 5.449068 7.094576 7.943585 8.365880 3.699725 4.052703 3.044613 2.162360 1.109547 4.106679 5.349501 5.267769 5.936647 5.840760 4.379208 7.239602 4.559845 4.654856 3.792397 3.055278 0.000000 2.984216 5.272196 3.927538 2.058415 5.260513 5.163308 7.203438 8.742359 9.668244 9.557184 4.343336 4.617497 3.506743 2.198094 1.101071 5.544707 6.330284 6.747517 7.172149 7.494834 6.116307 8.445877 4.902807 5.483626 3.881063 2.420330 1.797980 0.000000 3.707926 4.389222 5.861685 7.339194 2.168034 4.575025 5.715479 5.481440 6.897937 3.894447 2.797659 4.052989 5.250715 5.053083 6.156710 3.296528 1.087595 3.355200 2.252861 4.768245 5.573098 2.955571 2.386279 4.252822 6.131625 5.356408 5.899858 6.619271 0.000000 4.079479 0.990009 3.870181 5.318554 4.385935 5.213858 7.463095 8.678985 9.821075 8.751031 3.270188 2.026776 2.742745 3.656303 5.074226 5.177724 5.297382 6.372820 6.429652 7.444522 6.448283 7.656794 3.275542 2.415897 2.485024 3.489044 5.644455 5.720341 5.310496 0.000000 2.974454 4.018714 1.043924 3.373003 3.129249 1.597857 3.881950 5.806074 6.640786 7.495831 2.998135 2.589167 2.057278 2.835593 3.154710 2.629035 4.491184 3.960860 4.915323 4.434065 2.582257 6.316477 4.085464 2.488549 2.928248 3.862414 2.871573 4.239400 5.276403 4.319095 0.000000 3.758439 4.931278 1.922536 1.003118 5.221350 4.074503 6.130906 8.172656 8.900782 9.809476 4.495743 3.953857 2.449660 2.628213 1.977620 5.036717 6.586276 6.378410 7.221942 6.825617 4.805451 8.626097 5.404079 4.358488 2.600916 3.355237 2.353909 2.866004 7.165751 5.015708 2.632659 0.000000 5.159002 6.516235 3.509324 5.299538 4.549552 2.094264 2.090578 4.445968 4.758810 7.374285 5.165615 5.065274 4.759988 5.353785 5.211097 3.280182 5.540800 3.825341 5.237339 3.324878 1.093300 6.367537 6.233585 4.598631 5.546078 6.443513 4.478875 6.207437 6.576220 6.806676 2.706499 4.514835 0.000000 6.867423 8.256473 7.461828 9.325605 4.886918 4.845014 3.293738 1.021907 2.073268 2.858427 6.354996 7.176762 7.903552 8.059302 8.456564 4.089475 4.365715 2.691662 2.974890 2.092143 4.434969 2.629987 6.818143 6.723984 8.937492 8.920531 7.615283 9.174081 5.194347 8.932435 6.435143 8.828192 5.360807 0.000000 7.773790 9.553118 7.634934 9.236146 6.304623 5.139306 2.804492 2.024169 1.030056 5.537632 7.617735 8.227049 8.494136 8.683219 8.637312 5.082898 6.301987 4.117462 5.095185 2.765799 4.103143 5.203535 8.370588 7.745687 9.492221 9.707997 7.645316 9.389191 7.294126 10.118480 6.618675 8.677955 4.566257 2.747211 0.000000 8.074399 9.283329 7.582812 9.581815 6.304706 5.136995 2.800155 2.023872 1.029975 5.540075 7.639684 8.023662 8.455364 8.920433 9.085943 5.083659 6.306335 4.117392 5.097788 2.764227 4.097906 5.206324 8.369008 7.346669 9.381002 9.928259 8.205231 9.956245 7.302425 9.748328 6.594981 8.896807 4.558613 2.750832 1.690110 0.000000 C12H14N6O4 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 0 292.16619999999983 AuxInfo=1/0/N:22,17,15,21,19,14,18,13,12,20,16,11,10,9,7,6,8,5,4,3,2,1/CRV:1.2,2.3,4.3,5.3,7.3,10.3,11.3,13.1,15.2,16.2/rA:36OOOONN2N2NNN1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;;;s8;;s1s5;s2s11;s3s12;s1s13;s4s14;s5s6;s5;s16;s17s18;s7s8s18;s6s7;s10s19;s11;s12;s13;s14;s15;s15;s17;s2;s3;s4;s21;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4981856 0.1783752 0.1472068 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= 12880 NPrTT= 66934 LenC2= 11222 LenP2D= 36149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1093.40547857472 -1092.86734850550 0.538130069217 -1093.48052964550 -0.613181140000 -1093.65959789055 -0.179068245050 -1093.65335029497 0.006247595581 -1093.66371159523 -0.010361300257 -1093.67639131061 -0.012679715383 -1093.67655092809 -0.000159617479 -1093.67658769117 -0.000036763079 -1093.67659522779 -0.000007536617 -1093.67667681593 -0.000081588146 -1093.67667625244 0.000000563497 -1093.67667721748 -0.000000965048 -1093.67667726391 -0.000000046425 -1093.67667733538 -0.000000071472 -1093.67667734314 -0.000000007761 -1093.67667734408 -0.000000000934 -1093.67667734411 -0.000000000039 -1093.67667734412 -0.000000000002 -1093.67667734 19 1.088816599457e+03 -6.249673564467e+03 2.219924545376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=484408897. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.91D+02 1.64D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 4.16D+02 3.79D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.19D+00 1.64D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.34D-03 2.35D-03. 94 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.50D-07 8.58D-05. 18 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.51D-11 9.05D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 6.85D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.27D-15 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.333 -4.028 194.366 -9.334 10.460 110.921 503.124 -10.214 375.171 -29.981 35.164 179.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3434.400S 2018-03-26T13:51:34.000+02:00 -18.79531 -18.79041 -18.75033 -18.73764 -14.10305 -14.08163 -14.04682 -14.03938 -14.03793 -14.02986 -10.02627 -10.02546 -10.01532 -9.99880 -9.99032 -9.98821 -9.97691 -9.97401 -9.96935 -9.96322 -9.96079 -9.93867 -0.99291 -0.96768 -0.95761 -0.94803 -0.92786 -0.91635 -0.90312 -0.85964 -0.84668 -0.79826 -0.76732 -0.72260 -0.71590 -0.70603 -0.64549 -0.63543 -0.63132 -0.59858 -0.58176 -0.54619 -0.54407 -0.52267 -0.50703 -0.49467 -0.49328 -0.48342 -0.47799 -0.46763 -0.46183 -0.44917 -0.43972 -0.43112 -0.42605 -0.42383 -0.41425 -0.39601 -0.38896 -0.37247 -0.36230 -0.35740 -0.34916 -0.33831 -0.33126 -0.32637 -0.32222 -0.30983 -0.30385 -0.28126 -0.27737 -0.26742 -0.26165 -0.25666 -0.24615 -0.23661 -0.23107 -0.22393 -0.21779 -0.20438 -0.10223 -0.07836 -0.06424 -0.04493 0.00210 0.02297 0.02522 0.03639 0.04480 0.04853 0.05501 0.07376 0.07492 0.08503 0.09859 0.10026 0.10690 0.10924 0.11441 0.11985 0.12296 0.12601 0.12950 0.13798 0.15542 0.15698 0.15845 0.16377 0.17422 0.18783 0.19934 0.20256 0.21683 0.21797 0.22175 0.22256 0.22842 0.23479 0.23560 0.24508 0.25220 0.26278 0.26853 0.27448 0.27969 0.28514 0.29994 0.30673 0.30970 0.31597 0.32387 0.33040 0.33502 0.34019 0.34812 0.35193 0.35801 0.36579 0.37097 0.38108 0.38398 0.39492 0.39869 0.40141 0.41164 0.41703 0.42786 0.42967 0.44379 0.45012 0.45698 0.46006 0.47157 0.47793 0.48585 0.49947 0.50740 0.52112 0.52345 0.55140 0.56645 0.56924 0.58130 0.59702 0.61062 0.61758 0.62518 0.62865 0.63783 0.65483 0.66138 0.68346 0.70190 0.72734 0.73856 0.74419 0.76112 0.77781 0.79948 0.80899 0.83107 0.83871 0.84091 0.85888 0.86627 0.88789 0.89780 0.90647 0.91570 0.92051 0.94125 0.94873 0.97003 0.98136 0.98830 1.00406 1.01596 1.02380 1.03364 1.03864 1.04114 1.06360 1.07403 1.08289 1.10484 1.12094 1.12627 1.14624 1.16022 1.17272 1.21278 1.25086 1.26452 1.29536 1.32202 1.36623 1.37717 1.39377 1.41622 1.46595 1.49742 1.55540 1.70354 1.72421 1.80208 1.81755 22.29094 22.40227 22.45690 22.50666 22.52334 22.54322 22.58086 22.59217 22.60503 22.62745 22.65393 22.73712 31.38632 31.44696 31.46047 31.48397 31.51558 31.53938 41.49330 41.51573 41.54041 41.58351 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 O O O O N N N N N N 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 -0.261386 -0.454784 -0.485664 -0.447080 -0.143287 -0.230316 -0.062657 -0.383051 -0.491272 -0.033506 -0.053503 -0.186514 -0.227212 -0.014721 -0.372287 0.237810 -0.309461 -0.051699 0.272244 0.144930 -0.314011 -0.253104 0.239450 0.265771 0.268914 0.237297 0.205491 0.223978 0.289642 0.354027 0.414327 0.379040 0.261498 0.362468 0.309746 0.308884 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 21 22 O O O O N N N N N N C C C C C C C C C C C C -0.261386 -0.100758 -0.071337 -0.068040 -0.143287 -0.230316 -0.062657 -0.020583 0.127358 -0.033506 0.185946 0.079257 0.041702 0.222575 0.057182 0.237810 -0.019819 -0.051699 0.272244 0.144930 -0.052513 -0.253104 0.00000 -1.09830573e-01 2.89704733e-01 -1.10350722e+00 2.62333324e+02 -4.02774313e+00 1.94366367e+02 -9.33442579e+00 1.04604521e+01 1.10920972e+02 -11.5050 -1.9876 -0.0004 0.0005 0.0007 4.0235 28.3793 37.6906 62.2128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8168 37.6853 62.2012 87.7804 100.7395 104.1252 114.0034 115.1765 138.4423 143.0728 184.8076 201.6589 212.8382 230.9204 257.7069 279.3437 289.6463 295.9167 321.5332 341.0024 349.9840 390.6077 423.7812 433.6077 456.0634 504.3920 536.3202 553.8813 569.4625 585.1156 591.1095 617.4937 647.9785 669.8562 691.8947 707.4677 715.1966 738.5861 763.8730 792.8427 796.8351 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