Gaussian 09 GINC-KIMIK2022 CBGUSER 000225176 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31317.inp" -scrdir="/scratch/" chk=000225176.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 000225176 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 11 31 9 11 7 9 25 6 7 17 18 8 19 20 21 22 11 23 24 10 12 13 14 26 15 27 16 28 16 29 30 1.3797 0.9938 1.2197 1.2075 1.481 1.3987 1.0139 1.5311 1.5372 1.1087 1.1092 1.5326 1.11 1.109 1.1124 1.1198 1.4979 1.1129 1.1138 1.4993 1.4013 1.4006 1.3976 1.0913 1.3979 1.0898 1.3989 1.0891 1.3991 1.089 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 9 6 6 6 7 7 17 5 5 5 8 8 19 4 4 4 5 5 21 6 6 6 11 11 23 2 2 4 9 9 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 31 9 25 25 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 4 10 10 12 13 13 3 8 8 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 112.8487 120.6757 116.7578 121.2986 112.4653 110.1215 110.3852 108.6808 109.5569 105.3741 111.224 110.4571 110.3147 109.4289 109.7489 105.5083 112.4479 108.481 108.5588 110.9379 109.3172 106.9187 111.0736 111.121 110.8397 110.0419 108.8252 104.7374 121.1946 124.1117 114.6853 118.4894 121.0687 120.4171 119.5015 109.4428 131.0535 119.6636 119.8832 120.4496 119.6359 120.3054 120.0541 120.0533 119.8857 120.0599 120.0868 119.8956 120.0173 120.1366 119.9327 119.9301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 9 9 9 25 25 25 7 7 25 25 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 23 23 24 24 2 2 4 4 9 9 13 13 9 9 12 12 10 10 26 26 10 10 27 27 12 12 28 28 13 13 29 29 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 8 5 21 22 5 21 22 2 10 2 10 8 19 20 8 19 20 8 19 20 4 21 22 4 21 22 4 21 22 11 23 24 11 23 24 11 23 24 1 3 1 3 1 3 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -0.3748 179.149 100.6472 -136.276 -20.4345 -66.6553 56.4215 172.263 4.6528 -176.3584 171.3738 -9.6374 177.5455 -60.7372 55.5199 56.1713 177.8887 -65.8542 -59.7645 61.9529 178.21 72.9191 -48.7697 -166.4345 -164.8878 73.4233 -44.2415 -50.2358 -171.9246 70.4105 175.0054 -62.1358 53.8943 52.6913 175.5501 -68.4198 -62.6414 60.2174 176.2475 162.6516 -17.898 39.1728 -141.3768 -75.0608 104.3895 -52.9749 125.2193 128.0698 -53.736 179.1755 -0.1385 0.9691 -178.3448 -178.8932 0.3233 -0.7336 178.4828 -0.5155 179.8676 178.7945 -0.8224 0.0448 179.8352 -179.1736 0.6167 -0.1677 -179.871 179.4484 -0.2548 0.4047 -179.892 -179.3853 0.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 6902 LenP2D= 22423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.99D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00152 0.00289 0.00342 0.00354 0.00528 0.00975 0.01694 0.01856 0.01952 0.02087 0.02100 0.02102 0.02108 0.02112 0.02115 0.02134 0.02432 0.03467 0.03571 0.03693 0.04023 0.04624 0.04765 0.04808 0.04843 0.05289 0.05372 0.08238 0.08404 0.09501 0.09682 0.12121 0.12236 0.12721 0.13275 0.15182 0.15628 0.16001 0.16017 0.16018 0.16036 0.16108 0.21582 0.21859 0.21933 0.22002 0.22005 0.22021 0.22279 0.23539 0.23596 0.24683 0.25567 0.26642 0.27224 0.28885 0.29280 0.29903 0.31695 0.32178 0.32311 0.32368 0.32542 0.32626 0.32695 0.32717 0.32756 0.33150 0.34577 0.34670 0.34870 0.34899 0.34923 0.34961 0.41661 0.41834 0.44144 0.45417 0.45673 0.45866 0.46514 0.47472 0.48845 0.49720 0.82861 0.99821 RFO step: Lambda=-3.43886328D-08. 1 2 0.00084056 0.00000067 0.00000066 0.00000059 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 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 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 2.65538 1.88193 2.40699 2.36324 2.78512 2.62118 1.92728 2.91607 2.92550 2.09643 2.09142 2.91034 2.09100 2.09359 2.09160 2.08577 2.86480 2.09331 2.09331 2.85234 2.68007 2.68360 2.66486 2.06914 2.66893 2.07292 2.67431 2.07018 2.67257 2.07028 2.07053 1.90471 2.11587 2.07377 2.08760 1.97806 1.91692 1.92850 1.88212 1.88982 1.86435 1.95537 1.91977 1.92201 1.90126 1.90620 1.85646 1.98174 1.88855 1.86890 1.92391 1.90415 1.89411 1.97098 1.94111 1.93799 1.88333 1.88324 1.84130 2.12008 2.12596 2.03712 2.04730 2.15605 2.07963 2.12495 1.93761 2.22063 2.10298 2.05910 2.12107 2.10037 2.10950 2.07255 2.09623 2.09232 2.09463 2.09669 2.09155 2.09490 2.09027 2.09778 2.09509 -0.00346 3.13816 1.50225 -2.63920 -0.60059 -1.52193 0.61980 2.65841 -0.01711 3.13044 3.00615 -0.12948 3.12858 -1.03722 1.00335 1.02236 3.13973 -1.10288 -1.03003 1.08735 3.12793 1.09909 -1.02303 -3.10127 -3.05829 1.10278 -0.97547 -1.04698 3.11409 1.03584 3.13674 -1.02604 1.01875 1.00874 3.12914 -1.10925 -1.01217 1.10823 -3.13017 3.13441 -0.00716 0.98167 -2.15990 -1.00008 2.14154 -0.33011 2.78904 2.80549 -0.35853 3.14075 0.00772 0.02057 -3.11246 -3.13562 -0.03651 -0.01685 3.08226 -0.00850 3.13599 3.12422 -0.01447 0.00109 3.13216 -3.09891 0.03215 -0.00748 -3.13881 3.13120 -0.00012 0.01116 -3.14068 -3.11988 0.01146 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00002 -0.00013 -0.00003 0.00005 0.00007 0.00001 0.00003 -0.00007 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00016 0.00000 -0.00005 0.00018 0.00011 -0.00010 -0.00010 0.00002 0.00011 -0.00002 0.00008 0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00012 0.00012 -0.00006 -0.00010 0.00001 0.00005 -0.00003 -0.00004 0.00003 0.00008 -0.00007 -0.00003 0.00003 0.00013 -0.00002 -0.00017 0.00011 0.00001 -0.00007 -0.00008 -0.00009 0.00008 -0.00008 -0.00002 0.00020 0.00003 0.00001 -0.00004 -0.00008 0.00011 -0.00003 0.00004 0.00000 -0.00005 0.00003 -0.00012 0.00010 0.00000 0.00016 -0.00016 0.00000 0.00005 -0.00005 0.00002 -0.00009 0.00006 -0.00002 -0.00001 0.00003 0.00019 0.00014 0.00016 0.00037 0.00018 0.00207 0.00228 0.00210 0.00072 0.00065 -0.00120 -0.00128 -0.00052 -0.00061 -0.00051 -0.00057 -0.00067 -0.00057 -0.00044 -0.00053 -0.00043 -0.00055 -0.00070 -0.00068 -0.00054 -0.00068 -0.00067 -0.00054 -0.00069 -0.00067 -0.00058 -0.00081 -0.00056 -0.00055 -0.00078 -0.00053 -0.00053 -0.00075 -0.00051 0.00120 0.00115 0.00142 0.00137 0.00124 0.00119 0.00083 0.00079 0.00090 0.00087 -0.00005 -0.00021 -0.00002 -0.00017 0.00004 0.00014 0.00001 0.00010 0.00001 -0.00002 0.00017 0.00014 0.00001 0.00002 -0.00010 -0.00008 0.00000 0.00006 0.00004 0.00009 -0.00001 -0.00007 -0.00003 -0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00007 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00007 0.00002 0.00003 -0.00001 0.00007 -0.00008 0.00005 0.00000 -0.00002 -0.00005 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00003 -0.00002 0.00008 -0.00004 -0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00004 -0.00013 -0.00001 -0.00037 -0.00040 -0.00039 0.00017 0.00014 0.00015 -0.00001 -0.00014 -0.00054 -0.00068 -0.00006 0.00004 0.00000 0.00002 0.00012 0.00008 -0.00004 0.00006 0.00002 0.00041 0.00047 0.00043 0.00038 0.00044 0.00040 0.00039 0.00045 0.00040 0.00000 -0.00005 -0.00002 -0.00011 -0.00016 -0.00013 -0.00011 -0.00016 -0.00013 0.00026 0.00039 0.00025 0.00038 0.00028 0.00041 -0.00016 -0.00006 -0.00003 0.00007 -0.00002 0.00019 -0.00011 0.00009 -0.00001 -0.00012 0.00009 -0.00002 0.00002 0.00010 -0.00019 -0.00011 0.00002 -0.00004 0.00013 0.00007 0.00010 -0.00001 0.00001 -0.00009 -0.00012 -0.00001 -0.00005 0.00005 0.00003 0.00002 -0.00014 -0.00001 0.00001 0.00010 0.00003 0.00004 -0.00010 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00015 -0.00001 -0.00004 0.00013 0.00010 -0.00012 -0.00011 0.00001 0.00012 -0.00002 0.00011 0.00000 -0.00010 0.00001 0.00000 -0.00005 -0.00008 -0.00003 -0.00015 0.00011 -0.00003 -0.00009 -0.00005 0.00006 0.00000 -0.00005 0.00010 -0.00001 -0.00002 -0.00003 0.00000 0.00008 -0.00005 -0.00015 0.00012 0.00004 -0.00006 -0.00013 -0.00003 0.00011 -0.00012 0.00001 0.00018 0.00011 -0.00002 -0.00008 -0.00010 0.00010 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00010 0.00010 -0.00002 0.00016 -0.00014 0.00000 0.00007 -0.00007 0.00001 -0.00012 0.00010 -0.00001 -0.00005 0.00006 0.00006 0.00014 -0.00021 -0.00003 -0.00020 0.00224 0.00242 0.00225 0.00072 0.00051 -0.00174 -0.00195 -0.00058 -0.00057 -0.00051 -0.00056 -0.00055 -0.00049 -0.00048 -0.00047 -0.00041 -0.00015 -0.00023 -0.00026 -0.00016 -0.00024 -0.00027 -0.00015 -0.00024 -0.00026 -0.00058 -0.00086 -0.00058 -0.00066 -0.00093 -0.00066 -0.00064 -0.00091 -0.00064 0.00147 0.00155 0.00167 0.00176 0.00152 0.00160 0.00066 0.00073 0.00087 0.00094 -0.00006 -0.00002 -0.00013 -0.00008 0.00003 0.00002 0.00010 0.00009 0.00003 0.00008 -0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00010 0.00005 0.00005 0.00000 -0.00013 -0.00008 -0.00008 -0.00003 2.65541 1.88195 2.40685 2.36323 2.78512 2.62128 1.92730 2.91611 2.92540 2.09643 2.09143 2.91037 2.09100 2.09358 2.09159 2.08577 2.86495 2.09329 2.09327 2.85247 2.68016 2.68349 2.66475 2.06915 2.66905 2.07290 2.67441 2.07018 2.67247 2.07028 2.07053 1.90466 2.11580 2.07375 2.08745 1.97817 1.91689 1.92842 1.88207 1.88988 1.86434 1.95532 1.91987 1.92201 1.90124 1.90617 1.85646 1.98182 1.88850 1.86876 1.92403 1.90419 1.89405 1.97085 1.94109 1.93810 1.88321 1.88325 1.84148 2.12019 2.12594 2.03704 2.04719 2.15614 2.07964 2.12499 1.93758 2.22061 2.10298 2.05900 2.12117 2.10035 2.10965 2.07242 2.09623 2.09240 2.09456 2.09671 2.09143 2.09500 2.09026 2.09773 2.09515 -0.00340 3.13829 1.50204 -2.63923 -0.60079 -1.51969 0.62222 2.66066 -0.01640 3.13095 3.00441 -0.13143 3.12801 -1.03779 1.00285 1.02180 3.13918 -1.10336 -1.03050 1.08688 3.12752 1.09895 -1.02326 -3.10153 -3.05844 1.10254 -0.97574 -1.04713 3.11385 1.03558 3.13616 -1.02690 1.01817 1.00808 3.12820 -1.10991 -1.01281 1.10731 -3.13080 3.13588 -0.00561 0.98335 -2.15814 -0.99856 2.14314 -0.32945 2.78977 2.80637 -0.35759 3.14069 0.00770 0.02044 -3.11255 -3.13559 -0.03649 -0.01676 3.08235 -0.00848 3.13607 3.12420 -0.01444 0.00112 3.13214 -3.09888 0.03214 -0.00738 -3.13876 3.13125 -0.00012 0.01104 -3.14076 -3.11996 0.01143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.003066 0.000840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.698215e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 11 31 9 11 7 9 25 6 7 17 18 8 19 20 21 22 11 23 24 10 12 13 14 26 15 27 16 28 16 29 30 1.4052 0.9959 1.2737 1.2506 1.4738 1.3871 1.0199 1.5431 1.5481 1.1094 1.1067 1.5401 1.1065 1.1079 1.1068 1.1037 1.516 1.1077 1.1077 1.5094 1.4182 1.4201 1.4102 1.0949 1.4123 1.0969 1.4152 1.0955 1.4143 1.0955 1.0957 -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 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 11 7 7 9 6 6 6 7 7 17 5 5 5 8 8 19 4 4 4 5 5 21 6 6 6 11 11 23 2 2 4 9 9 12 1 1 3 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 31 9 25 25 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 4 10 10 12 13 13 3 8 8 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 109.1318 121.2306 118.8184 119.6105 113.3345 109.8316 110.4951 107.8375 108.2787 106.8192 112.0345 109.9949 110.1231 108.9341 109.2172 106.3674 113.5452 108.2058 107.0803 110.2319 109.1 108.5243 112.9286 111.2176 111.0386 107.9069 107.9018 105.4986 121.4719 121.8087 116.7185 117.3014 123.5325 119.154 121.7508 111.0167 127.2325 120.4917 117.9779 121.5285 120.3424 120.8653 118.7486 120.1049 119.8813 120.0135 120.1317 119.8368 120.0287 119.7639 120.1939 120.0396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 9 9 9 25 25 25 7 7 25 25 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 23 23 24 24 2 2 4 4 9 9 13 13 9 9 12 12 10 10 26 26 10 10 27 27 12 12 28 28 13 13 29 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 8 5 21 22 5 21 22 2 10 2 10 8 19 20 8 19 20 8 19 20 4 21 22 4 21 22 4 21 22 11 23 24 11 23 24 11 23 24 1 3 1 3 1 3 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -0.1981 179.803 86.0725 -151.2151 -34.4112 -87.2004 35.512 152.3159 -0.9806 179.3611 172.2398 -7.4184 179.2547 -59.4285 57.4878 58.5767 179.8934 -63.1902 -59.0161 62.3007 179.217 62.9735 -58.6151 -177.6898 -175.227 63.1845 -55.8903 -59.9875 178.424 59.3493 179.7222 -58.788 58.37 57.7965 179.2863 -63.5556 -57.9932 63.4966 -179.3453 179.5885 -0.4103 56.2457 -123.753 -57.3002 122.701 -18.9142 159.8005 160.7429 -20.5425 179.9518 0.4421 1.1786 -178.3311 -179.6578 -2.0917 -0.9656 176.6005 -0.4873 179.6791 179.0047 -0.8289 0.0626 179.4593 -177.5545 1.8422 -0.4288 -179.8404 179.4046 -0.007 0.6396 -179.9478 -178.7559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.320492 0.000000 2.236648 7.477968 0.000000 6.752368 2.282856 5.542920 0.000000 4.869303 3.677446 4.407876 2.509012 0.000000 3.685327 4.884781 2.910894 3.156331 1.531148 0.000000 6.193758 2.797134 5.344937 1.480998 1.537249 2.550765 0.000000 2.350203 6.004861 2.465305 4.542654 2.528324 1.532626 3.906614 0.000000 7.805910 1.219697 6.694535 1.398745 3.440158 4.333795 2.502709 5.564650 0.000000 8.512103 2.405564 7.163521 2.440520 4.654974 5.254460 3.830525 6.434967 1.499319 0.000000 1.379744 7.201905 1.207493 5.485204 3.854766 2.498751 5.048917 1.497944 6.587676 7.248667 0.000000 8.919437 3.028418 7.708667 3.554643 5.369086 5.981228 4.837117 6.936946 2.493188 1.401312 7.742569 0.000000 9.087007 3.507387 7.469899 3.020896 5.460550 5.827438 4.461394 7.123148 2.525249 1.400560 7.753221 2.431576 0.000000 9.823899 4.370520 8.470294 4.735992 6.637425 7.081476 6.108124 7.999263 3.781236 2.419843 8.641836 1.397636 2.802186 0.000000 9.979418 4.713159 8.258067 4.351857 6.713106 6.955042 5.816900 8.163732 3.802215 2.419041 8.654874 2.801303 1.397855 2.424803 0.000000 10.319177 5.061109 8.723595 5.056784 7.221790 7.511517 6.520395 8.556876 4.290714 2.791784 9.062434 2.422560 2.423253 1.398944 1.399054 0.000000 4.950559 4.248435 4.915663 3.434152 1.108670 2.177501 2.164265 2.748963 4.265003 5.595219 4.168361 6.289609 6.433470 7.604886 7.725382 8.238517 0.000000 5.078003 3.373871 4.747292 2.693836 1.109188 2.181255 2.175999 2.781840 3.237751 4.356905 4.140360 4.801735 5.376218 6.081092 6.544595 6.844325 1.763943 0.000000 4.026922 4.802798 2.697107 2.865598 2.182784 1.110002 2.817437 2.170904 4.019899 4.657775 2.689183 5.355450 5.117193 6.324210 6.127362 6.663779 3.101835 2.541836 0.000000 3.913180 5.428665 3.005367 3.532442 2.180177 1.108950 2.773938 2.174236 4.855096 5.801162 2.772163 6.700613 6.177477 7.778234 7.336225 8.058584 2.560905 3.102522 1.766387 0.000000 6.295554 3.681569 5.321808 2.115443 2.196040 2.737390 1.112353 4.173118 3.298929 4.497992 5.138397 5.654686 4.837033 6.843152 6.187647 7.069201 2.608299 3.104802 3.054502 2.496219 0.000000 7.013405 2.375248 6.372538 2.122004 2.180797 3.498517 1.119773 4.693783 2.586189 4.065904 5.964792 5.005252 4.816908 6.344074 6.197107 6.849220 2.397844 2.581115 3.875357 3.728548 1.793373 0.000000 2.479071 6.430590 3.248248 5.147396 2.814177 2.194665 4.228000 1.112851 6.158695 7.190343 2.150547 7.728041 7.924813 8.870487 9.044584 9.470690 2.574026 3.178352 3.105373 2.533591 4.415448 4.843403 0.000000 2.731977 5.836974 3.072815 4.680337 2.745146 2.191822 4.205107 1.113806 5.472613 6.271181 2.135683 6.555898 7.117102 7.601965 8.092467 8.307292 3.023657 2.533934 2.580507 3.106066 4.723368 4.884604 1.763415 0.000000 6.416577 3.188348 4.938831 1.013866 2.862101 2.993649 2.138532 4.387696 2.111363 2.605770 5.080323 3.703165 2.872461 4.690709 4.070856 4.839544 3.894441 3.102390 2.392924 3.314561 2.473963 3.018735 5.144292 4.597447 0.000000 8.730715 2.874158 7.775809 3.797037 5.174458 5.932920 4.853429 6.729320 2.686029 2.162976 7.652289 1.091301 3.418059 2.165697 3.892436 3.414442 5.998043 4.431287 5.438628 6.763495 5.808243 4.902209 7.448717 6.212795 4.107730 0.000000 9.035499 3.724654 7.352606 2.868658 5.348180 5.659722 4.173563 7.070640 2.745806 2.165591 7.674581 3.419706 1.089842 3.891933 2.160482 3.411026 6.270068 5.484665 5.018729 5.817717 4.309691 4.563456 7.812293 7.230540 2.684306 4.317953 0.000000 10.308377 5.097412 9.070129 5.644333 7.339546 7.793145 6.952549 8.570138 4.649987 3.407527 9.201470 2.157908 3.891314 1.089140 3.411704 2.160943 8.276932 6.663128 7.046655 8.571953 7.758938 7.150289 9.443033 8.054345 5.622486 2.493411 4.981032 0.000000 10.571638 5.614150 8.716344 5.065437 7.461652 7.588937 6.494040 8.842487 4.680624 3.406676 9.224256 3.890264 2.158085 3.411252 1.088988 2.160462 8.473712 7.403419 6.731317 7.849631 6.710119 6.917872 9.733108 8.864152 4.686666 4.981347 2.486462 4.310504 0.000000 11.133964 6.130759 9.485503 6.119678 8.262641 8.478266 7.589819 9.478611 5.380239 3.881339 9.893252 3.409201 3.409763 2.159932 2.160003 1.089557 9.293228 7.870141 7.581674 9.020156 8.111912 7.937024 10.427403 9.209007 5.842307 4.314282 4.309668 2.488174 2.487465 0.000000 0.993827 9.146668 2.364142 7.472788 5.747199 4.457833 7.001529 3.247751 8.554560 9.162132 1.989039 9.562562 9.646180 10.379620 10.460315 10.801968 5.885803 5.972936 4.655373 4.586664 7.037834 7.876178 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1.13243 0.85926 0.96988 0.84071 1.27017 1.08137 1.06313 0.42197 0.23451 0.34981 1.13245 0.85923 0.97483 0.82815 1.25168 1.10817 1.05228 0.42625 0.26508 0.30729 1.15920 0.83116 0.82670 0.70498 0.98351 0.98817 1.13013 0.17066 0.18507 0.39902 1.17428 0.81421 0.72517 0.61122 0.88536 0.88903 0.89136 0.08592 0.12909 0.14636 1.17427 0.81428 0.72348 0.60971 0.87550 0.90317 0.88973 0.11491 0.12615 0.14302 1.17431 0.81427 0.72804 0.64840 0.82868 0.87955 0.92163 0.07329 0.15634 0.17285 1.17422 0.81419 0.72579 0.63837 0.90509 0.87904 0.91280 0.13077 0.14008 0.16731 1.17447 0.81397 0.79131 0.24728 0.86192 0.88569 0.77446 0.10161 0.09039 0.14323 1.17432 0.81390 0.75705 0.42136 0.84793 0.84517 0.93137 0.08745 0.04802 -0.21591 1.17462 0.81391 0.81130 0.21182 0.79824 0.89155 0.76652 0.08964 0.13563 0.13701 1.17437 0.81400 0.75438 0.54833 0.83025 0.85428 0.93836 0.15994 0.14776 0.16391 1.17436 0.81403 0.75273 0.53703 0.84278 0.84925 0.93693 0.18038 0.14866 0.16706 1.17439 0.81413 0.75708 0.50566 0.83229 0.84843 0.94012 0.13842 0.10929 0.10191 1.17439 0.81413 0.75686 0.50175 0.83515 0.84711 0.93834 0.13179 0.12408 0.09585 1.17440 0.81415 0.75765 0.51218 0.84199 0.85769 0.91750 0.20020 0.18937 -0.03370 0.51263 0.28837 0.51090 0.26751 0.51172 0.27304 0.51252 0.27428 0.51212 0.27775 0.50176 0.24301 0.50351 0.24254 0.50291 0.24419 0.49905 0.19094 0.51539 0.22595 0.51771 0.22424 0.51864 0.24663 0.51881 0.24729 0.51853 0.24682 0.47266 0.15291 1.8721 1.9822 0.4913 2.7704 -85.3071 -102.1813 -88.9254 -13.6131 -2.8362 -5.3044 6.8308 -10.0434 3.2125 -13.6131 -2.8362 -5.3044 47.7548 26.3740 -10.4038 15.8888 74.8056 -8.4823 -26.0815 6.3126 -3.0916 -11.5669 -5846.2690 -1240.0845 -456.7895 169.0089 107.0648 -33.8097 -11.9621 93.7957 28.9121 -1129.5302 -1142.5166 -279.5345 -68.0691 -28.4055 -19.9316 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.804541 0.000000 2.321176 7.123382 0.000000 6.759079 2.321873 5.529171 0.000000 4.965065 3.441670 4.433514 2.528178 0.000000 3.783823 4.533142 2.903585 3.105688 1.543119 0.000000 6.322774 2.821640 5.365577 1.473820 1.548110 2.582704 0.000000 2.408455 5.562857 2.481193 4.524114 2.556611 1.540085 3.948705 0.000000 7.498571 1.273726 6.471887 1.387067 3.330829 4.087106 2.493182 5.307849 0.000000 8.254262 2.434614 7.033308 2.466747 4.649421 5.091873 3.848634 6.277432 1.509392 0.000000 1.405165 6.781110 1.250574 5.496288 3.915572 2.547396 5.129737 1.515985 6.341132 7.084606 0.000000 8.918482 2.862681 7.919540 3.717442 5.574749 6.070240 4.974494 7.061421 2.500674 1.418231 7.877121 0.000000 8.648209 3.710874 7.095083 2.949813 5.344606 5.510748 4.411895 6.797700 2.581301 1.420101 7.388420 2.447523 0.000000 9.849133 4.265293 8.739685 4.901901 6.867388 7.200468 6.253800 8.164407 3.810780 2.455528 8.820377 1.410183 2.825815 0.000000 9.609421 4.876151 8.004463 4.350497 6.684683 6.738991 5.818244 7.941250 3.865367 2.457185 8.391029 2.824611 1.412336 2.447450 0.000000 10.169088 5.101908 8.778241 5.159381 7.349132 7.493921 6.611647 8.560457 4.347564 2.839667 9.054687 2.448131 2.449527 1.415182 1.414261 0.000000 5.095485 4.159552 4.871420 3.452322 1.109381 2.184833 2.163224 2.794637 4.244282 5.644822 4.211024 6.548304 6.357728 7.878749 7.723714 8.397570 0.000000 5.110548 2.940532 4.874890 2.771208 1.106730 2.191340 2.167080 2.807320 3.106337 4.401962 4.220654 5.079565 5.333615 6.401274 6.607432 7.067296 1.779354 0.000000 4.073270 4.329437 2.821001 2.786332 2.184783 1.106510 2.832472 2.168440 3.665743 4.398045 2.772370 5.358442 4.709506 6.372581 5.841186 6.582588 3.101713 2.546591 0.000000 4.075512 5.224127 2.831908 3.451103 2.187452 1.107880 2.819928 2.173124 4.656700 5.627897 2.778891 6.754448 5.828479 7.842415 7.063941 7.979583 2.546538 3.107683 1.772754 0.000000 6.527632 3.819705 5.358163 2.101552 2.192448 2.831215 1.106826 4.256888 3.338208 4.532803 5.275931 5.788207 4.805929 6.984735 6.197020 7.161731 2.521971 3.090968 3.177480 2.616560 0.000000 7.136170 2.492029 6.383565 2.084697 2.175577 3.521585 1.103743 4.728770 2.606011 4.068365 6.034440 5.049003 4.813314 6.391252 6.208070 6.887273 2.454825 2.483126 3.840257 3.812964 1.794315 0.000000 2.620541 6.060847 3.177696 5.126858 2.816286 2.198583 4.261225 1.107730 5.950483 7.069306 2.134936 7.872627 7.642270 9.049240 8.853231 9.493405 2.597924 3.157104 3.100541 2.551978 4.469988 4.899057 0.000000 2.628572 5.307345 3.172560 4.701218 2.810255 2.196323 4.263664 1.107734 5.209542 6.134767 2.134872 6.714445 6.825779 7.811723 7.911465 8.354498 3.138576 2.606357 2.544775 3.102827 4.812403 4.914168 1.763497 0.000000 6.674738 3.226179 5.141957 1.019870 3.060243 3.155012 2.159022 4.618298 2.088548 2.614572 5.336523 3.969890 2.607029 4.951345 3.945888 4.944516 4.017505 3.448730 2.612383 3.312691 2.390868 2.970457 5.326512 4.917938 0.000000 8.875766 2.506505 8.147177 3.990765 5.463597 6.133450 5.022525 6.991019 2.650787 2.160388 7.935987 1.094939 3.428475 2.191429 3.919121 3.450343 6.353242 4.793924 5.547123 6.928413 5.963105 4.940816 7.725805 6.517614 4.465223 0.000000 8.445353 4.060852 6.723055 2.686704 5.102296 5.177077 4.045721 6.572618 2.834673 2.195062 7.112798 3.449336 1.096940 3.921870 2.165236 3.434154 6.061114 5.318823 4.445460 5.294783 4.198932 4.558675 7.365823 6.778012 2.093851 4.341506 0.000000 10.485900 4.917798 9.529583 5.853166 7.659176 8.029977 7.142126 8.882594 4.674828 3.446175 9.546039 2.174399 3.921298 1.095491 3.440862 2.180320 8.646216 7.079978 7.215744 8.745522 7.939098 7.209436 9.762371 8.422212 5.973364 2.528621 5.017244 0.000000 10.089791 5.838802 8.310205 5.020118 7.368515 7.287778 6.455465 8.520599 4.753384 3.448036 8.838105 3.920058 2.175901 3.441099 1.095544 2.179697 8.395627 7.410996 6.371801 7.478383 6.677146 6.918127 9.442034 8.591126 4.450189 5.014443 2.485213 4.347472 0.000000 11.014264 6.172569 9.591419 6.233083 8.415139 8.492648 7.692494 9.521081 5.443095 3.935344 9.927224 3.441470 3.441954 2.182410 2.179925 1.095678 9.473159 8.127084 7.542353 8.962199 8.213431 7.978900 10.484059 9.300946 5.962420 4.360393 4.335101 2.514199 2.511026 0.000000 0.995876 8.602737 2.392783 7.433326 5.809751 4.510620 7.088821 3.275287 8.203818 8.849837 1.970665 9.521538 9.128174 10.362513 10.006751 10.588342 5.987294 5.999572 4.672656 4.677012 7.224408 7.961955 3.537814 3.541981 7.237628 9.550803 8.899031 11.002485 10.408422 11.377211 0.000000 0.8396954 0.1910739 0.1731532 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 6914 LenP2D= 22494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.400318697113 -745.340016720145 0.060301976968 -745.636226385960 -0.296209665815 -745.596843597601 0.039382788359 -745.735204791666 -0.138361194066 -745.768335527184 -0.033130735518 -745.768677189549 -0.000341662365 -745.769070965609 -0.000393776060 -745.769090696462 -0.000019730854 -745.769061532106 0.000029164357 -745.769060146392 0.000001385713 -745.769062136029 -0.000001989637 -745.769062112694 0.000000023336 -745.769062156367 -0.000000043673 -745.769062161998 -0.000000005632 -745.769062162083 -0.000000000084 -745.769062162095 -0.000000000012 -745.769062162107 -0.000000000013 -745.769062162 18 7.428206570882e+02 -3.749314633110e+03 1.256663467269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36554069e-01 7.79848951e-01 1.93285873e-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 8 8 8 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 1 0.024971125 -0.007859015 -0.017273790 -0.013023064 -0.060021348 -0.035237124 -0.031299798 0.045198303 0.043858875 0.005140876 -0.010347360 -0.000757671 0.000890868 -0.004182632 -0.001481394 -0.002752484 0.002176210 0.000315516 -0.007797916 -0.009947288 0.002438241 -0.006211731 -0.008392439 -0.000887774 0.017004611 0.051029246 0.034137029 0.008906134 -0.007585267 -0.001302884 0.024639467 -0.031167910 -0.033085881 -0.000388315 -0.003250861 -0.008528299 0.003895622 0.000351846 0.007908346 -0.002899076 0.001897700 -0.009682832 -0.003862806 0.004554703 0.008583631 -0.007701860 0.008677725 0.000403179 0.001294242 -0.000060277 0.001893705 -0.001331031 0.000276915 0.001526356 0.001382675 -0.000582703 -0.001289776 0.000401985 -0.001144288 -0.000927769 0.000925969 0.000614969 -0.002882999 -0.001052680 0.011408872 0.001948412 -0.001301315 0.005412469 0.001437029 0.000486965 0.001778258 0.003354240 -0.003370436 0.006984467 0.001794973 0.001246948 -0.001815256 -0.001593705 0.001689706 -0.001677054 0.003326020 -0.001509538 0.001570113 -0.003817650 -0.001786491 0.001797266 0.003781365 -0.002920911 0.003090959 -0.000081808 -0.003667741 0.001213677 0.002124440 0.060021348 0.014346201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.783541512216 -745.783741015233 -0.000199503017 -745.783738358432 0.000002656801 -745.783742255961 -0.000003897529 -745.783875336313 -0.000133080351 -745.783875675268 -0.000000338955 -745.783875581365 0.000000093903 -745.783875772745 -0.000000191380 -745.783875802771 -0.000000030026 -745.783875803708 -0.000000000937 -745.783875803779 -0.000000000071 -745.783875803806 -0.000000000027 -745.783875803770 0.000000000036 -745.783875804 13 7.421366062727e+02 -3.742588552935e+03 1.253769561776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.813470 -18.771913 -18.728513 -14.027202 -10.042530 -9.999635 -9.935999 -9.925192 -9.922357 -9.921632 -9.917729 -9.917418 -9.914460 -9.911353 -9.904489 -9.900163 -1.019769 -0.941645 -0.939894 -0.842840 -0.785665 -0.739491 -0.702604 -0.684477 -0.679747 -0.623364 -0.579566 -0.557477 -0.547029 -0.535712 -0.517662 -0.493087 -0.452231 -0.448353 -0.438830 -0.425745 -0.416522 -0.408692 -0.395440 -0.392264 -0.386862 -0.381980 -0.368298 -0.355030 -0.348637 -0.339182 -0.331400 -0.327087 -0.318066 -0.309361 -0.307932 -0.300113 -0.295709 -0.279725 -0.238033 -0.237004 -0.233033 -0.216571 -0.200604 -0.072720 -0.055061 -0.047022 0.009763 0.034426 0.048149 0.080976 0.087204 0.098243 0.100757 0.115574 0.122970 0.127881 0.131274 0.133648 0.139816 0.146432 0.156458 0.161178 0.162635 0.177508 0.183298 0.188402 0.194037 0.204752 0.210379 0.211323 0.219416 0.228218 0.249251 0.253562 0.260018 0.271220 0.273684 0.275756 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15.955833 15.954538 15.958159 15.957621 2.510914 2.428684 2.857755 2.107002 1.504742 1.425804 1.578188 1.614346 1.598663 1.616709 1.647802 1.514250 1.628604 1.546939 1.478711 1.136394 1.268092 1.419802 1.234871 1.372292 2.173292 1.378106 1.345142 1.248747 1.481834 1.197403 1.427300 1.341267 2.089902 1.992210 1.394474 1.204587 1.498887 1.423133 1.375876 1.401384 1.144222 2.375741 2.408708 1.189369 1.301737 1.966736 2.343818 1.646833 2.266320 1.380375 1.900449 1.543585 1.360981 1.125411 1.249597 1.598655 1.289286 1.128955 1.247516 1.210220 1.535487 1.208930 1.483169 2.031873 1.471545 1.383127 1.424963 1.359608 1.282715 1.483902 1.387524 1.378332 1.297261 1.197701 1.477012 1.589076 1.426779 1.412130 1.293666 1.257249 1.549134 1.599899 1.699486 1.666172 1.606201 1.581846 1.587447 1.586151 1.312990 1.634303 1.602760 1.621991 1.561373 1.822177 1.422006 2.309950 2.077204 1.732222 1.939882 1.791143 1.799242 1.825053 2.014260 2.451416 2.305915 2.330652 2.195548 2.013231 1.857609 3.207917 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85936 0.95504 0.89041 1.09906 1.13613 1.20652 0.33319 0.35757 0.44616 1.13251 0.85920 0.97081 0.86491 1.24195 1.07529 1.05985 0.44108 0.32032 0.31750 1.13255 0.85916 0.97792 0.85275 1.18954 1.13280 1.05183 0.42082 0.32836 0.28852 1.15916 0.83116 0.82355 0.71031 1.02143 1.02912 1.05835 0.23772 0.24466 0.26800 1.17430 0.81423 0.72464 0.61871 0.87646 0.87953 0.90303 0.08546 0.11369 0.16760 1.17428 0.81429 0.72365 0.61223 0.87408 0.89558 0.89378 0.11635 0.11910 0.14236 1.17432 0.81425 0.73155 0.63691 0.83340 0.86588 0.93250 0.07914 0.14986 0.18992 1.17424 0.81419 0.72705 0.63753 0.89749 0.87192 0.92027 0.12935 0.13152 0.17698 1.17453 0.81402 0.78993 0.24377 0.84238 0.84211 0.80618 0.10682 0.11243 0.10256 1.17437 0.81391 0.75484 0.46528 0.85046 0.83686 0.91357 0.07064 0.06178 -0.21151 1.17473 0.81394 0.81146 0.24485 0.76884 0.86371 0.77571 0.11574 0.14320 0.11102 1.17441 0.81402 0.75561 0.56295 0.83234 0.84401 0.92806 0.11852 0.14641 0.17457 1.17439 0.81404 0.75106 0.55509 0.85232 0.84133 0.91667 0.17706 0.14731 0.12424 1.17442 0.81415 0.75614 0.52531 0.84866 0.83745 0.91869 0.14576 0.09923 0.10245 1.17442 0.81414 0.75575 0.52104 0.84175 0.84102 0.92154 0.09722 0.15496 0.11419 1.17444 0.81416 0.75858 0.52392 0.85144 0.84660 0.89827 0.18565 0.18428 -0.01024 0.51242 0.28986 0.51105 0.25155 0.51245 0.26527 0.51229 0.27878 0.51464 0.27525 0.50924 0.23382 0.50558 0.24400 0.50518 0.23771 0.49743 0.19626 0.50976 0.21560 0.51738 0.26787 0.51544 0.25263 0.51567 0.25502 0.51544 0.25226 0.47326 0.15045 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 O O O 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 H -0.415816 -0.283434 -0.234234 -0.383459 -0.357639 -0.365690 -0.407737 -0.480532 0.165281 0.269810 0.176803 -0.350889 -0.353510 -0.222251 -0.236029 -0.227110 0.197724 0.237399 0.222274 0.208937 0.210114 0.256937 0.250419 0.257110 0.306308 0.274638 0.214749 0.231926 0.229307 0.232299 0.376296 0.00000 3.75283724e-01 6.10052607e-01 6.27429687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9539 1.5506 1.5948 2.4202 -83.7610 -97.6697 -92.2595 -11.8016 -3.6727 -7.1013 7.4691 -6.4396 -1.0294 -11.8016 -3.6727 -7.1013 12.3751 15.4032 3.6651 13.4595 63.0770 -20.2307 -32.2276 4.8108 4.5832 -15.7628 -5709.2822 -1201.1403 -502.1467 162.8327 75.2920 70.4786 -50.4425 30.4753 -5.2569 -1049.2202 -1165.4557 -302.4887 -81.0666 -68.2022 -22.8783 0 -745.7838758 4.538E-9 2.523E-5 5.5530758,-4.7877184,-0.7653574,-8.7741791,-2.7305835,-5.2796547 C01 [X(C12H15N1O3)] 0.3752837 0.6100526 0.6274297 @ 0.000010877 -0.000011293 -0.000014444 -0.000002099 0.000057089 0.000039080 0.000000241 -0.000000921 0.000008081 -0.000013164 -0.000036051 0.000072882 -0.000016518 -0.000010947 0.000010752 -0.000011171 0.000014833 0.000006780 0.000035817 0.000005264 -0.000024708 -0.000006138 -0.000055992 -0.000032376 0.000016218 -0.000067338 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AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000225176 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8917.inp" -scrdir="/scratch/" chk=000225176-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 000225176 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 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 (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| 0.000148 0.000036 0.016270 0.006401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.543399e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.8985137324 190 444 190 59 59 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 31 31 31 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.804542 0.000000 2.321176 7.123382 0.000000 6.759079 2.321873 5.529171 0.000000 4.965065 3.441670 4.433514 2.528178 0.000000 3.783822 4.533142 2.903584 3.105689 1.543119 0.000000 6.322774 2.821640 5.365577 1.473820 1.548110 2.582704 0.000000 2.408454 5.562858 2.481193 4.524115 2.556612 1.540085 3.948706 0.000000 7.498571 1.273726 6.471886 1.387067 3.330829 4.087106 2.493182 5.307850 0.000000 8.254262 2.434613 7.033308 2.466746 4.649421 5.091874 3.848634 6.277433 1.509392 0.000000 1.405165 6.781111 1.250573 5.496288 3.915572 2.547396 5.129737 1.515985 6.341132 7.084606 0.000000 8.918482 2.862682 7.919540 3.717442 5.574749 6.070241 4.974494 7.061422 2.500674 1.418232 7.877122 0.000000 8.648208 3.710873 7.095082 2.949812 5.344606 5.510749 4.411895 6.797700 2.581301 1.420100 7.388420 2.447523 0.000000 9.849133 4.265293 8.739685 4.901901 6.867388 7.200468 6.253800 8.164407 3.810780 2.455528 8.820377 1.410182 2.825815 0.000000 9.609421 4.876151 8.004462 4.350497 6.684683 6.738992 5.818245 7.941251 3.865368 2.457185 8.391030 2.824611 1.412336 2.447450 0.000000 10.169088 5.101908 8.778241 5.159381 7.349132 7.493921 6.611647 8.560458 4.347563 2.839667 9.054687 2.448131 2.449528 1.415182 1.414261 0.000000 5.095484 4.159552 4.871420 3.452322 1.109380 2.184832 2.163224 2.794637 4.244282 5.644821 4.211024 6.548304 6.357728 7.878748 7.723714 8.397570 0.000000 5.110549 2.940533 4.874890 2.771208 1.106729 2.191341 2.167080 2.807320 3.106337 4.401962 4.220654 5.079565 5.333615 6.401274 6.607433 7.067296 1.779353 0.000000 4.073270 4.329438 2.821000 2.786332 2.184783 1.106511 2.832472 2.168441 3.665743 4.398045 2.772371 5.358442 4.709506 6.372582 5.841186 6.582588 3.101713 2.546592 0.000000 4.075511 5.224127 2.831907 3.451103 2.187452 1.107880 2.819928 2.173124 4.656700 5.627897 2.778891 6.754448 5.828479 7.842415 7.063941 7.979582 2.546539 3.107683 1.772754 0.000000 6.527632 3.819705 5.358163 2.101552 2.192448 2.831215 1.106826 4.256889 3.338209 4.532804 5.275931 5.788207 4.805929 6.984735 6.197020 7.161731 2.521971 3.090968 3.177480 2.616560 0.000000 7.136170 2.492028 6.383565 2.084697 2.175577 3.521586 1.103743 4.728771 2.606011 4.068364 6.034441 5.049003 4.813314 6.391252 6.208070 6.887272 2.454825 2.483126 3.840258 3.812965 1.794315 0.000000 2.620541 6.060846 3.177696 5.126858 2.816286 2.198582 4.261225 1.107729 5.950482 7.069306 2.134936 7.872627 7.642270 9.049240 8.853231 9.493405 2.597924 3.157104 3.100541 2.551978 4.469988 4.899057 0.000000 2.628572 5.307345 3.172560 4.701218 2.810255 2.196323 4.263664 1.107734 5.209542 6.134767 2.134873 6.714445 6.825779 7.811722 7.911465 8.354498 3.138576 2.606357 2.544775 3.102827 4.812403 4.914168 1.763498 0.000000 6.674738 3.226179 5.141957 1.019870 3.060244 3.155014 2.159023 4.618299 2.088548 2.614572 5.336523 3.969890 2.607029 4.951345 3.945888 4.944516 4.017505 3.448730 2.612383 3.312691 2.390869 2.970457 5.326513 4.917938 0.000000 8.875765 2.506504 8.147176 3.990764 5.463597 6.133450 5.022525 6.991019 2.650786 2.160388 7.935987 1.094939 3.428474 2.191429 3.919121 3.450343 6.353242 4.793924 5.547122 6.928412 5.963104 4.940815 7.725804 6.517613 4.465222 0.000000 8.445353 4.060852 6.723055 2.686704 5.102296 5.177077 4.045722 6.572618 2.834673 2.195062 7.112799 3.449336 1.096940 3.921871 2.165236 3.434154 6.061114 5.318824 4.445460 5.294783 4.198932 4.558675 7.365823 6.778012 2.093851 4.341506 0.000000 10.485901 4.917798 9.529583 5.853166 7.659176 8.029977 7.142126 8.882595 4.674828 3.446175 9.546039 2.174399 3.921298 1.095491 3.440862 2.180320 8.646215 7.079979 7.215744 8.745522 7.939098 7.209435 9.762371 8.422212 5.973364 2.528622 5.017244 0.000000 10.089791 5.838801 8.310205 5.020118 7.368515 7.287778 6.455465 8.520599 4.753383 3.448035 8.838105 3.920057 2.175901 3.441098 1.095543 2.179697 8.395627 7.410996 6.371801 7.478383 6.677146 6.918126 9.442034 8.591126 4.450189 5.014442 2.485213 4.347472 0.000000 11.014264 6.172568 9.591418 6.233082 8.415139 8.492648 7.692493 9.521081 5.443094 3.935344 9.927224 3.441469 3.441954 2.182409 2.179924 1.095677 9.473159 8.127083 7.542353 8.962198 8.213430 7.978899 10.484058 9.300945 5.962419 4.360393 4.335101 2.514199 2.511026 0.000000 0.995875 8.602737 2.392783 7.433326 5.809750 4.510619 7.088820 3.275286 8.203818 8.849836 1.970665 9.521538 9.128173 10.362513 10.006751 10.588342 5.987293 5.999572 4.672656 4.677011 7.224408 7.961955 3.537814 3.541981 7.237628 9.550802 8.899031 11.002485 10.408422 11.377211 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,15,6,5,12,13,8,7,10,11,9,4,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s4;s9;s1s3s8;s10;s10;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8396954 0.1910739 0.1731532 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= 8001 NPrTT= 40851 LenC2= 6914 LenP2D= 22494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.413175338386 -745.265594060560 0.147581277826 -745.629325616116 -0.363731555556 -745.570976956458 0.058348659658 -745.742192570897 -0.171215614439 -745.782488139178 -0.040295568281 -745.782989718111 -0.000501578933 -745.783716366217 -0.000726648106 -745.783749902998 -0.000033536781 -745.783753153423 -0.000003250425 -745.783874047088 -0.000120893665 -745.783874407873 -0.000000360785 -745.783874365495 0.000000042378 -745.783874464573 -0.000000099079 -745.783874481763 -0.000000017189 -745.783874482445 -0.000000000682 -745.783874482486 -0.000000000041 -745.783874482486 0.000000000000 -745.783874482524 -0.000000000038 -745.783874483 19 7.421365969966e+02 -3.742588585184e+03 1.253769599972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122639. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 2.13D+02 8.04D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 5.41D+01 2.05D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 1.52D-01 4.98D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 7.68D-05 1.08D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.07D-08 1.25D-05. 6 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 9.04D-13 1.05D-07. 3 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 4.00D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.412 29.889 132.080 -9.535 13.115 130.680 243.269 67.338 237.284 -23.950 57.046 282.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1569.800S 2017-12-10T10:39:11.000+01:00 -18.81347 -18.77191 -18.72851 -14.02720 -10.04253 -9.99963 -9.93600 -9.92519 -9.92236 -9.92163 -9.91773 -9.91742 -9.91446 -9.91135 -9.90449 -9.90016 -1.01977 -0.94164 -0.93989 -0.84284 -0.78567 -0.73949 -0.70260 -0.68448 -0.67975 -0.62336 -0.57957 -0.55748 -0.54703 -0.53571 -0.51766 -0.49309 -0.45223 -0.44835 -0.43883 -0.42575 -0.41652 -0.40869 -0.39544 -0.39226 -0.38686 -0.38198 -0.36830 -0.35503 -0.34864 -0.33918 -0.33140 -0.32709 -0.31807 -0.30936 -0.30793 -0.30011 -0.29571 -0.27972 -0.23803 -0.23700 -0.23303 -0.21657 -0.20060 -0.07272 -0.05506 -0.04702 0.00976 0.03443 0.04815 0.08098 0.08720 0.09824 0.10076 0.11557 0.12297 0.12788 0.13128 0.13365 0.13982 0.14643 0.15646 0.16118 0.16264 0.17751 0.18330 0.18841 0.19404 0.20475 0.21038 0.21132 0.21942 0.22822 0.24925 0.25356 0.26002 0.27122 0.27368 0.27576 0.28302 0.29235 0.29503 0.30553 0.32678 0.32943 0.33371 0.34606 0.35119 0.35589 0.36766 0.36989 0.37464 0.38393 0.38558 0.40068 0.40233 0.40862 0.41264 0.42138 0.42821 0.43407 0.44806 0.46371 0.47242 0.47820 0.48826 0.49474 0.51269 0.52534 0.55200 0.56419 0.58522 0.60548 0.61005 0.61974 0.63925 0.64441 0.65753 0.66501 0.70671 0.71379 0.74290 0.77014 0.78327 0.80178 0.80639 0.84039 0.84323 0.86123 0.87980 0.89844 0.90582 0.91637 0.93557 0.95675 0.96860 0.97266 0.98247 1.01070 1.02953 1.04633 1.07615 1.08286 1.10587 1.12398 1.13018 1.14327 1.16962 1.20932 1.24478 1.25751 1.29011 1.31065 1.42820 1.46633 1.48802 1.56126 1.67459 1.72325 22.27526 22.37822 22.49538 22.51317 22.54625 22.58257 22.58518 22.64655 22.65661 22.66521 22.67053 22.76682 31.49361 41.44869 41.51781 41.57444 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 O O O 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 H -0.415820 -0.283431 -0.234234 -0.383491 -0.357554 -0.365719 -0.407817 -0.480549 0.165344 0.269760 0.176809 -0.350849 -0.353518 -0.222271 -0.236007 -0.227117 0.197711 0.237379 0.222279 0.208941 0.210129 0.256953 0.250426 0.257113 0.306314 0.274620 0.214759 0.231936 0.229300 0.232304 0.376299 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 O O O N C C C C C C C C C C C C -0.039521 -0.283431 -0.234234 -0.077177 0.077537 0.065502 0.059265 0.026990 0.165344 0.269760 0.176809 -0.076229 -0.138759 0.009666 -0.006706 0.005187 0.00000 3.65717709e-01 -6.33402466e-01 -6.09705529e-01 1.65412118e+02 2.98885860e+01 1.32079701e+02 -9.53515625e+00 1.31154697e+01 1.30679962e+02 -1.8908 -0.0006 -0.0005 -0.0001 6.2796 15.4263 20.0537 21.5843 27.5870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0040 21.4879 27.2351 48.1149 67.3016 95.3452 101.1050 125.2402 158.8471 192.4620 233.8755 287.8679 315.4627 348.7611 403.0036 415.8082 431.4535 488.9228 502.4197 521.9257 543.8700 581.8036 614.5540 639.5878 657.1978 687.3309 702.2061 737.2906 778.8218 792.2227 831.3664 854.7718 856.3701 911.5554 930.2862 937.4325 983.9400 989.6601 1005.4079 1020.8679 1031.4738 1048.7743 1081.4956 1084.1682 1094.4929 1106.7939 1146.1814 1161.1762 1173.0664 1190.4723 1228.2718 1250.7828 1263.7107 1278.0310 1291.2824 1306.9015 1316.1908 1347.5429 1364.0823 1379.1698 1384.5122 1431.3881 1438.4858 1444.8845 1462.4562 1470.3067 1481.2737 1499.1065 1571.1780 1605.3235 1611.0363 1667.5113 2977.1476 2985.3464 2994.1915 2999.7217 3026.1385 3041.5618 3062.6490 3077.1014 3119.1416 3131.2940 3144.6582 3157.9760 3169.2388 3511.8530 3567.7863 6.5230 9.6781 5.4501 5.5299 3.1598 1.9283 5.4415 2.8989 4.2616 3.1591 5.5196 4.4752 3.6831 3.7353 2.7912 3.8915 4.5664 3.8997 1.7941 1.4465 1.9102 4.8086 6.3441 1.3176 5.5111 4.4690 1.4984 1.2633 2.6320 2.3983 2.0257 1.2623 3.6735 2.4242 1.8321 1.7062 1.4166 5.4605 1.3439 2.8337 2.7877 2.3859 1.9136 1.6943 2.4758 2.3431 2.5620 1.4202 1.0585 1.1450 1.3443 1.3894 1.4477 2.0155 1.0824 1.3292 1.3312 1.5033 1.4277 1.6737 9.1821 2.0719 1.0858 1.1844 1.0939 1.8781 1.1049 2.0707 6.3527 6.6499 6.1187 8.2225 1.0617 1.0615 1.0603 1.0637 1.0962 1.0989 1.1023 1.1022 1.0868 1.0871 1.0921 1.0957 1.1006 1.0639 1.0776 0.0015 0.0026 0.0024 0.0075 0.0084 0.0103 0.0328 0.0268 0.0634 0.0689 0.1779 0.2185 0.2160 0.2677 0.2671 0.3964 0.5008 0.5492 0.2668 0.2322 0.3329 0.9590 1.4117 0.3176 1.4024 1.2439 0.4353 0.4046 0.9406 0.8869 0.8249 0.5434 1.5873 1.1868 0.9342 0.8834 0.8080 3.1510 0.8004 1.7400 1.7475 1.5462 1.3187 1.1734 1.7474 1.6911 1.9831 1.1283 0.8582 0.9561 1.1949 1.2806 1.3621 1.9396 1.0634 1.3376 1.3587 1.6084 1.5652 1.8757 10.3702 2.5011 1.3238 1.4568 1.3784 2.3922 1.4284 2.7418 9.2398 10.0969 9.3567 13.4707 5.5445 5.5739 5.6007 5.6396 5.9145 5.9899 6.0916 6.1489 6.2295 6.2803 6.3632 6.4383 6.5130 7.7310 8.0816 1.1133 1.3877 3.1411 6.3704 0.7021 0.3655 1.7261 0.3626 3.4100 3.0709 1.3492 6.1532 7.0966 6.6351 1.3796 9.7250 15.7746 8.5480 27.6328 101.8946 27.1358 16.7896 0.9046 129.8646 4.6776 13.2874 100.0747 23.9232 3.2203 20.0634 1.1877 0.8622 1.8336 10.9566 12.3964 2.5022 1.0815 0.6302 1.3789 14.3697 226.8802 13.8054 5.4696 11.6197 21.3799 31.3107 14.2874 1.5750 0.9679 6.6991 7.8161 5.8777 30.2316 87.7076 0.9508 103.8254 2.1955 9.6832 20.2842 11.2967 1.3795 7.6411 27.7455 32.6475 9.3047 100.3176 14.2572 184.5820 86.7055 57.3613 4.6597 199.2882 20.9520 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