Gaussian 09 GINC-KIMIK2157 CBGUSER 000007558 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:10,11,8,6,7,3,4,5,9,2,1/E:(4,5)(6,7)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19303.inp" -scrdir="/scratch/" chk=000007558.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007558 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 9 11 29 3 4 5 12 6 13 14 7 15 16 9 17 18 8 19 20 8 21 22 23 24 10 25 26 27 28 30 31 32 1.4629 1.4544 1.0192 1.5348 1.5346 1.5276 1.0981 1.5269 1.0974 1.0944 1.527 1.0965 1.0977 1.5353 1.0983 1.0988 1.5254 1.0959 1.0971 1.5255 1.097 1.0959 1.0958 1.097 1.5281 1.0955 1.0965 1.0962 1.0947 1.0942 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 7 7 15 2 2 2 9 9 17 3 3 3 8 8 19 4 4 4 8 8 21 6 6 6 7 7 23 1 1 1 5 5 10 9 9 9 26 26 27 1 1 1 30 30 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 29 29 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 5 10 25 10 25 25 26 27 28 27 28 28 30 31 32 31 32 32 110.7139 110.4522 109.765 110.8577 110.6822 108.2212 110.6783 107.1637 109.1249 111.6648 110.0816 111.2285 109.3024 107.2705 107.1443 111.6675 109.9953 109.9003 109.1762 109.1401 106.8352 113.4844 109.4372 109.1233 109.1923 109.2454 106.0931 111.6534 109.6606 109.4393 109.6184 109.4227 106.9295 111.6521 109.4208 109.6373 109.4424 109.6393 106.9322 111.5811 109.6817 109.4144 109.678 109.417 106.9557 111.4228 108.7916 110.0969 110.2891 109.0067 107.1405 110.239 111.9189 112.6082 107.1508 106.0556 108.558 112.8015 108.5441 112.1997 106.4783 109.6766 106.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 29 29 29 9 9 9 29 29 29 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 5 5 5 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 10 25 5 10 25 30 31 32 30 31 32 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 1 10 25 1 10 25 1 10 25 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 26 27 28 26 27 28 26 27 28 -177.7662 60.4328 -56.6959 60.439 -61.362 -178.4908 -74.4357 167.8171 50.0398 47.7618 -69.9854 172.2373 54.6146 -66.9814 174.417 177.8277 56.2317 -62.3699 -62.6369 175.7671 57.1654 -54.6077 -175.9859 66.6596 -177.823 60.7987 -56.5557 63.2899 -58.0884 -175.4428 61.111 -61.1255 -176.814 -175.5722 62.1913 -53.4972 -57.8793 179.8842 64.1956 -54.7852 -176.4837 66.5152 67.2602 -54.4383 -171.4394 -176.8926 61.4089 -55.5921 54.7724 -66.5393 176.4805 176.6242 55.3124 -61.6677 -66.9349 171.7534 54.7732 60.0077 -179.0632 -61.6971 -177.62 -56.6909 60.6751 -61.9993 58.9297 176.2958 54.4631 176.2035 -66.766 176.186 -62.0736 54.9569 -66.8469 54.8935 171.924 -54.454 -176.1965 66.7736 66.8453 -54.8972 -171.9271 -176.1609 62.0965 -54.9333 171.7229 52.5701 -70.058 49.2345 -69.9183 167.4536 -69.2799 171.5673 48.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 5886 NPrTT= 28735 LenC2= 5619 LenP2D= 19137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.48D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00181 0.00199 0.00324 0.00491 0.00517 0.00553 0.00627 0.01768 0.01895 0.01958 0.03347 0.03616 0.03694 0.03871 0.03944 0.04175 0.04558 0.04735 0.04793 0.04873 0.04905 0.05046 0.05296 0.05498 0.05573 0.05586 0.05831 0.06178 0.06477 0.06797 0.07651 0.08011 0.08112 0.08161 0.08219 0.08293 0.08441 0.08730 0.08953 0.11993 0.12152 0.12201 0.12310 0.13636 0.14982 0.15587 0.15861 0.15972 0.16055 0.16153 0.16261 0.17085 0.17477 0.18081 0.20452 0.21474 0.23830 0.27718 0.28142 0.28232 0.28786 0.29011 0.29437 0.29670 0.30295 0.31347 0.33328 0.33698 0.33775 0.33863 0.33985 0.33994 0.34010 0.34021 0.34047 0.34068 0.34116 0.34130 0.34146 0.34170 0.34218 0.34233 0.34251 0.34350 0.34508 0.34889 0.36731 0.37473 0.44397 RFO step: Lambda=-1.32832687D-08. 1 2 0.00063068 0.00000027 0.00000012 0.00000001 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 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 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 2.80784 2.78534 1.94616 2.93279 2.93103 2.92496 2.09843 2.92535 2.10140 2.09335 2.92409 2.09566 2.10101 2.92914 2.09760 2.10289 2.92403 2.09378 2.09735 2.92366 2.09749 2.09365 2.09342 2.09797 2.93745 2.09681 2.09084 2.09356 2.08941 2.11097 2.08851 2.09058 2.03636 1.93759 1.96168 1.91589 1.95888 1.88689 1.93688 1.89353 1.86944 1.95479 1.89909 1.92537 1.90474 1.91314 1.86433 1.95909 1.91378 1.90348 1.91858 1.90496 1.86128 2.00620 1.91152 1.90594 1.89782 1.88268 1.85346 1.94339 1.92210 1.90328 1.92442 1.90423 1.86452 1.94232 1.90380 1.92359 1.90308 1.92432 1.86487 1.93632 1.92543 1.90401 1.92613 1.90517 1.86518 1.90435 1.98955 1.85369 1.93022 1.89787 1.88472 1.93838 1.92836 1.94656 1.88099 1.88013 1.88705 2.01606 1.90988 1.90506 1.87953 1.87414 1.87403 -2.93133 1.18465 -0.88837 1.07377 -1.09344 3.11672 -1.07453 3.08477 1.03858 1.19222 -0.93167 -2.97786 0.96289 -1.14435 3.09899 3.12555 1.01830 -1.02154 -1.09965 3.07629 1.03644 -0.96213 -3.09989 1.15114 -3.13757 1.00785 -1.02430 1.09629 -1.04147 -3.07362 1.26382 -0.87839 -2.90128 -2.86846 1.27252 -0.75037 -0.80449 -2.94670 1.31360 -0.97653 -3.11687 1.12565 1.12744 -1.01290 -3.05357 -3.11957 1.02327 -1.01740 0.97202 -1.12839 3.11254 3.10706 1.00665 -1.03561 -1.14041 3.04236 1.00011 1.10790 -2.97353 -0.90684 -3.02574 -0.82399 1.24270 -1.02280 1.17895 -3.03755 0.96136 3.10135 -1.13802 3.10036 -1.04283 1.00099 -1.14026 0.99973 3.04355 -0.95755 -3.09714 1.14114 1.14328 -0.99630 -3.04121 -3.09765 1.04595 -0.99896 -3.03414 1.16265 -0.93673 1.09581 -0.99059 -3.08997 -0.97887 -3.06527 1.11854 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 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0.00003 0.00007 0.00009 0.00007 0.00015 0.00010 0.00007 0.00015 0.00010 0.00008 0.00015 0.00005 0.00005 0.00002 0.00004 0.00004 0.00002 -0.00004 -0.00003 -0.00006 -0.00037 -0.00047 -0.00050 -0.00025 -0.00035 -0.00038 -0.00031 -0.00042 -0.00045 -0.00008 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00010 -0.00009 -0.00009 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00004 0.00003 0.00005 0.00008 0.00011 0.00011 0.00008 0.00011 0.00011 0.00007 0.00009 0.00010 0.00006 0.00005 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 -0.00006 0.00001 0.00005 0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00004 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-0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 -0.00010 -0.00012 -0.00010 -0.00017 -0.00020 -0.00017 -0.00006 -0.00008 -0.00006 0.00013 0.00003 0.00007 0.00014 0.00004 0.00008 0.00008 -0.00001 0.00003 0.00006 -0.00001 0.00011 0.00004 -0.00003 0.00009 0.00013 0.00006 0.00018 0.00010 0.00013 0.00006 0.00016 0.00018 0.00012 0.00004 0.00006 0.00000 -0.00079 -0.00093 -0.00091 -0.00067 -0.00081 -0.00080 -0.00072 -0.00086 -0.00084 -0.00005 -0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00024 -0.00020 -0.00016 -0.00022 -0.00018 -0.00014 -0.00029 -0.00025 -0.00021 2.80794 2.78542 1.94618 2.93278 2.93099 2.92495 2.09844 2.92536 2.10141 2.09335 2.92409 2.09568 2.10103 2.92917 2.09762 2.10289 2.92405 2.09380 2.09738 2.92363 2.09749 2.09365 2.09342 2.09798 2.93746 2.09679 2.09083 2.09356 2.08941 2.11096 2.08850 2.09058 2.03635 1.93754 1.96155 1.91588 1.95898 1.88692 1.93682 1.89355 1.86937 1.95477 1.89906 1.92532 1.90478 1.91315 1.86438 1.95908 1.91383 1.90356 1.91857 1.90493 1.86120 2.00636 1.91154 1.90584 1.89780 1.88261 1.85346 1.94342 1.92211 1.90323 1.92446 1.90428 1.86444 1.94229 1.90385 1.92359 1.90306 1.92430 1.86490 1.93632 1.92545 1.90400 1.92614 1.90515 1.86517 1.90444 1.98942 1.85372 1.93017 1.89795 1.88473 1.93843 1.92828 1.94659 1.88098 1.88015 1.88705 2.01603 1.90982 1.90513 1.87952 1.87416 1.87404 -2.93082 1.18525 -0.88771 1.07452 -1.09259 3.11763 -1.07364 3.08573 1.03952 1.19290 -0.93092 -2.97713 0.96290 -1.14437 3.09895 3.12554 1.01828 -1.02159 -1.09968 3.07624 1.03637 -0.96223 -3.10001 1.15105 -3.13775 1.00766 -1.02447 1.09623 -1.04155 -3.07367 1.26394 -0.87836 -2.90121 -2.86832 1.27256 -0.75028 -0.80441 -2.94671 1.31363 -0.97646 -3.11688 1.12576 1.12748 -1.01293 -3.05348 -3.11944 1.02333 -1.01721 0.97213 -1.12827 3.11260 3.10722 1.00683 -1.03549 -1.14036 3.04243 1.00011 1.10711 -2.97446 -0.90775 -3.02642 -0.82481 1.24190 -1.02352 1.17809 -3.03839 0.96131 3.10132 -1.13805 3.10037 -1.04280 1.00101 -1.14029 0.99972 3.04353 -0.95756 -3.09718 1.14111 1.14330 -0.99632 -3.04122 -3.09763 1.04594 -0.99896 -3.03437 1.16245 -0.93689 1.09559 -0.99077 -3.09011 -0.97915 -3.06552 1.11833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.002782 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.304697e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 9 11 29 3 4 5 12 6 13 14 7 15 16 9 17 18 8 19 20 8 21 22 23 24 10 25 26 27 28 30 31 32 1.4858 1.4739 1.0299 1.552 1.551 1.5478 1.1104 1.548 1.112 1.1078 1.5474 1.109 1.1118 1.55 1.11 1.1128 1.5473 1.108 1.1099 1.5471 1.1099 1.1079 1.1078 1.1102 1.5544 1.1096 1.1064 1.1079 1.1057 1.1171 1.1052 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 3 3 3 4 4 5 2 2 2 6 6 13 2 2 2 7 7 15 2 2 2 9 9 17 3 3 3 8 8 19 4 4 4 8 8 21 6 6 6 7 7 23 1 1 1 5 5 10 9 9 9 26 26 27 1 1 1 30 30 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 29 29 4 5 12 5 12 12 6 13 14 13 14 14 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 5 10 25 10 25 25 26 27 28 27 28 28 30 31 32 31 32 32 116.6747 111.0159 112.396 109.7723 112.2357 108.1107 110.9749 108.4914 107.1112 112.001 108.8099 110.3157 109.1336 109.6149 106.8182 112.2478 109.6513 109.0616 109.9264 109.1461 106.6435 114.9466 109.5221 109.2021 108.7373 107.8698 106.1955 111.348 110.1282 109.0501 110.2613 109.1044 106.8291 111.2867 109.0797 110.2138 109.0387 110.2552 106.8492 110.9431 110.3191 109.0918 110.3592 109.158 106.867 109.111 113.993 106.2088 110.5936 108.7398 107.9867 111.0612 110.487 111.5299 107.773 107.7233 108.1199 115.5115 109.4282 109.1519 107.689 107.3805 107.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 11 29 29 29 9 9 9 29 29 29 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 5 5 5 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 10 25 5 10 25 30 31 32 30 31 32 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 1 10 25 1 10 25 1 10 25 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 26 27 28 26 27 28 26 27 -167.9526 67.8754 -50.8999 61.5224 -62.6497 178.575 -61.5658 176.7441 59.5064 68.3092 -53.381 -170.6186 55.1697 -65.5666 177.5588 179.0808 58.3445 -58.5301 -63.0055 176.2582 59.3836 -55.126 -177.6107 65.9557 -179.7698 57.7456 -58.688 62.8129 -59.6717 -176.1053 72.4113 -50.3283 -166.231 -164.3505 72.91 -42.9928 -46.0939 -168.8335 75.2638 -55.9509 -178.5835 64.4949 64.5975 -58.035 -174.9567 -178.7383 58.6292 -58.2925 55.6928 -64.6522 178.3352 178.0215 57.6766 -59.3361 -65.3404 174.3147 57.302 63.4781 -170.3708 -51.9583 -173.3622 -47.2112 71.2014 -58.6023 67.5487 -174.0387 55.0818 177.6942 -65.2037 177.6378 -59.7499 57.3522 -65.332 57.2804 174.3825 -54.8637 -177.4528 65.3825 65.5054 -57.0837 -174.2484 -177.4823 59.9286 -57.2361 -173.8432 66.6148 -53.6707 62.7853 -56.7568 -177.0423 -56.085 -175.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:10,11,8,6,7,3,4,5,9,2,1/E:(4,5)(6,7)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013928 0.000000 3.642572 1.534770 0.000000 4.388726 1.534575 2.527367 0.000000 2.477497 1.527596 2.518960 2.518740 0.000000 4.781997 2.533204 1.526875 2.951012 3.881759 0.000000 5.371406 2.533211 2.951003 1.527031 3.881757 2.523124 0.000000 5.741410 2.961170 2.525305 2.525507 4.365150 1.525434 1.525547 0.000000 1.462897 2.561252 3.046521 3.907036 1.535323 4.468515 5.093406 5.349575 0.000000 2.432137 3.896525 4.429128 5.030182 2.513825 5.911883 6.374039 6.707971 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1.109870 2.827019 2.179491 4.761662 6.257013 5.581438 2.636094 3.094293 2.499388 4.214097 4.069245 4.760596 4.989318 1.780867 0.000000 5.178212 2.847623 3.391775 2.179251 4.263459 2.827501 1.109944 2.178517 5.286505 6.693533 6.310649 2.647666 4.067869 4.224155 2.500669 3.093699 4.861765 4.406334 3.837980 2.652241 0.000000 6.294904 3.530288 3.984793 2.192372 4.741226 3.512692 1.107912 2.192698 6.082741 7.291884 7.588588 3.833648 4.209284 5.036112 2.527788 2.504092 5.005841 4.776418 4.358701 3.838533 1.781102 0.000000 6.775936 4.017386 3.518386 3.517213 5.500048 2.193601 2.193938 1.107791 6.507699 7.881922 7.784309 4.214141 3.841814 4.354735 4.358393 3.846059 5.717765 6.001084 2.536565 2.503896 2.502088 2.538009 0.000000 6.447349 3.423144 2.833963 2.834727 4.637382 2.179572 2.180257 1.110200 5.821756 6.987892 7.594725 4.073915 2.654945 3.835721 3.842229 2.662603 4.542451 5.184343 2.503528 3.091968 3.091808 2.503501 1.781415 0.000000 2.087902 2.794000 2.878125 4.289703 2.176898 4.247033 5.312103 5.353534 1.109584 2.170863 2.671701 2.917496 3.281860 2.223424 4.715128 4.610956 2.572688 3.081063 4.735986 4.358898 5.442579 6.310587 6.295595 5.652686 0.000000 3.497157 4.226285 4.556841 5.293909 2.835027 6.100822 6.672281 6.882276 2.208292 1.106426 4.127369 4.722071 4.403674 4.237783 5.507233 5.187500 2.507155 3.268995 6.567601 6.490911 7.054570 7.455649 7.951819 6.861005 2.495882 0.000000 2.878432 4.281008 5.150925 5.175108 2.778214 6.615482 6.635597 7.222431 2.202061 1.107864 3.656396 4.535250 5.237015 4.993376 5.025347 5.260176 2.936026 2.605076 7.314846 6.831360 6.854917 7.344313 8.275067 7.356998 3.097625 1.788816 0.000000 2.796846 4.806156 5.286965 6.059841 3.524343 6.732843 7.359342 7.674969 2.213645 1.105666 2.869660 4.901450 5.475440 4.756215 6.127792 6.249424 3.730036 3.814369 7.260598 6.840450 7.484888 8.233417 8.675981 7.885267 2.554601 1.786475 1.792144 0.000000 1.029865 3.419495 4.580323 4.401833 2.703467 5.660071 5.519023 6.299634 2.089478 2.805874 2.095190 2.969297 5.212392 4.438381 4.103926 5.049493 3.679552 2.469150 6.541328 5.452266 5.303108 6.331231 7.170374 6.830651 2.965516 3.827515 2.721550 3.126079 0.000000 2.199689 5.145259 5.717648 6.493291 4.348551 6.858020 7.522267 7.916387 2.894799 2.968141 1.117077 4.723219 6.311154 5.071003 6.467556 7.045014 5.038291 4.573105 7.455129 6.585493 7.304188 8.479394 8.756218 8.426078 3.104520 3.919795 3.405258 2.321389 2.593054 0.000000 2.116042 4.900551 5.592733 6.137688 4.575851 6.414167 6.900040 7.400242 3.450406 4.161205 1.105192 4.134233 6.430483 5.060478 6.037258 6.925791 5.522073 4.719786 7.112023 5.887829 6.436931 7.851137 8.092043 8.109848 3.669248 5.167361 4.477364 3.864256 2.408215 1.794316 0.000000 2.113361 4.400233 4.635092 5.873671 4.100799 5.551300 6.627863 6.779167 2.777837 3.579564 1.106290 3.857654 5.389239 3.844406 6.083193 6.521655 4.847662 4.644525 6.044085 5.158510 6.347033 7.677504 7.510805 7.380111 2.463772 4.340276 4.305553 3.250768 2.988646 1.791662 1.781998 0.000000 1.9966346 0.4942051 0.4742712 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 5886 NPrTT= 28735 LenC2= 5599 LenP2D= 19015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -447.426833758886 -447.520403062559 -0.093569303673 -447.759697408594 -0.239294346036 -447.761116098873 -0.001418690278 -447.763414731688 -0.002298632816 -447.763452268470 -0.000037536782 -447.763459798038 -0.000007529567 -447.763478677776 -0.000018879738 -447.763479132712 -0.000000454936 -447.763479126481 0.000000006230 -447.763479169205 -0.000000042724 -447.763479169408 -0.000000000203 -447.763479169443 -0.000000000035 -447.763479169452 -0.000000000009 -447.763479169 14 4.459970862565e+02 -2.381391021284e+03 8.165730076208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492380. IVT= 90662 IEndB= 90662 NGot= 2818572288 MDV= 2750870621 LenX= 2750870621 LenY= 2750847076 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30718217e-01 -2.06997423e-01 6.71110581e-02 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015019952 0.015780787 0.004019464 0.001156116 -0.003264011 0.003684127 0.002272021 0.005488384 -0.003879554 0.000450708 0.001497963 -0.000512312 -0.001474870 0.005147224 -0.003909750 0.002682171 0.001478197 0.002801164 0.003321362 -0.003558826 -0.001076236 0.004334490 0.002928505 -0.001054850 -0.004073305 -0.021062814 -0.000081490 -0.002485091 -0.010284927 0.017882862 -0.005501531 0.012228994 -0.017732490 -0.004297060 0.004947023 -0.004989183 0.000534266 -0.005366091 0.007240412 -0.007969695 0.002673146 0.000660538 -0.003384841 -0.005714274 -0.004904619 0.000770481 -0.004539628 0.007409603 0.000791390 -0.002282324 0.006574663 -0.003314849 -0.006007662 -0.005740662 0.001932241 0.006214697 0.004945090 -0.001552984 0.004029516 -0.006506323 -0.001090617 0.003777275 -0.007125492 0.006266050 -0.004841637 -0.002288709 0.007348586 0.003491376 -0.001256015 0.001963907 -0.003900962 0.007152422 0.002625832 0.008003679 0.001016708 0.000632327 -0.005494998 0.005933622 -0.001477751 -0.003785942 -0.006147681 -0.005287978 0.003528784 0.000145233 0.002575389 -0.006821629 -0.007756222 -0.013153877 -0.001637344 0.005602581 -0.001981540 0.006572430 -0.005571107 0.002368698 0.000775090 0.005464206 0.021062814 0.006150125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -447.775707223387 -447.775728897323 -0.000021673936 -447.775728776508 0.000000120815 -447.775728991381 -0.000000214873 -447.775728993071 -0.000000001690 -447.775728993738 -0.000000000667 -447.775728993745 -0.000000000007 -447.775728994 7 4.452385278683e+02 -2.356927167119e+03 8.048231765377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69492380. IVT= 90662 IEndB= 90662 NGot= 2818572288 MDV= 2750870621 LenX= 2750870621 LenY= 2750847076 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= 11628 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 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 -13.970014 -9.917955 -9.905279 -9.878644 -9.878089 -9.877789 -9.877491 -9.877471 -9.876014 -9.875166 -9.874958 -0.810874 -0.739348 -0.691828 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|32 H 1S|2S 1.15935 0.83106 0.83230 0.74643 1.12360 0.98269 0.93819 0.36024 0.16060 0.17680 1.17432 0.81411 0.72248 0.54762 0.85748 0.87206 0.88658 -0.03665 0.01270 0.07838 1.17431 0.81421 0.72271 0.63160 0.88143 0.89222 0.87822 0.13246 0.15957 0.16478 1.17431 0.81420 0.72198 0.63811 0.86742 0.87898 0.90493 0.08954 0.16142 0.20309 1.17432 0.81408 0.72323 0.66935 0.86564 0.87624 0.90910 0.07670 0.14891 0.23803 1.17431 0.81424 0.72280 0.62848 0.86043 0.88168 0.90858 0.07333 0.15540 0.18244 1.17431 0.81424 0.72274 0.62645 0.88062 0.88903 0.88132 0.12242 0.13578 0.15373 1.17431 0.81428 0.72395 0.62060 0.88481 0.88214 0.88263 0.14351 0.12238 0.13410 1.17440 0.81411 0.73096 0.55257 0.86948 0.89615 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0.00000 -3.88461010e-01 -1.31829114e-01 1.07782876e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9874 -0.3351 0.0274 1.0430 -69.1012 -71.1821 -70.3703 -0.2084 1.6676 0.8609 1.1167 -0.9642 -0.1524 -0.2084 1.6676 0.8609 0.3369 4.1008 -6.4726 1.4361 4.0265 -8.5722 -0.2872 -1.2368 -2.5870 -3.0971 -2697.8174 -535.6194 -392.0857 -42.0729 14.6241 -28.8550 12.1639 5.1777 6.1681 -533.8651 -506.1324 -149.6053 5.1647 2.4953 -7.7967 0 -447.775729 7.383E-9 9.87E-6 0.8302371,-0.7168946,-0.1133425,-0.154955,1.2398498,0.6400709 C01 [X(C10H21N1)] -0.388461 -0.1318291 0.0107783 @ -0.000004947 -0.000003744 -0.000006342 0.000012568 -0.000002164 0.000006309 0.000010016 0.000014180 -0.000006666 -0.000017091 0.000009707 0.000018770 0.000006445 0.000012328 0.000009046 0.000007024 -0.000016658 -0.000013482 -0.000004791 -0.000011006 -0.000004443 0.000004295 -0.000009893 -0.000023028 0.000008151 -0.000006159 0.000018537 -0.000000972 0.000016071 0.000015707 -0.000008183 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AuxInfo=1/0/N:10,11,8,6,7,3,4,5,9,2,1/E:(4,5)(6,7)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000007558 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:10,11,8,6,7,3,4,5,9,2,1/E:(4,5)(6,7)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5099.inp" -scrdir="/scratch/" chk=000007558-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 000007558 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000328 0.000086 0.082974 0.030640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.724171e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.0897534211 152 348 152 44 44 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 32 32 32 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 0 134.1137 AuxInfo=1/0/N:10,11,8,6,7,3,4,5,9,2,1/E:(4,5)(6,7)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068143 0.000000 3.948314 1.551969 0.000000 4.332045 1.551031 2.538288 0.000000 2.473544 1.547824 2.573405 2.553465 0.000000 5.057636 2.570031 1.548030 2.975713 3.951006 0.000000 5.366836 2.572427 2.979572 1.547362 3.939637 2.549358 0.000000 5.909403 3.012641 2.556281 2.554630 4.445185 1.547332 1.547131 0.000000 1.485847 2.611930 3.255234 3.948727 1.550032 4.655691 5.168473 5.518077 0.000000 2.549966 3.959034 4.547015 5.101949 2.552219 6.040628 6.471686 6.842020 1.554432 0.000000 1.473940 4.350101 4.935701 5.708278 3.834297 5.945336 6.606528 6.998790 2.519241 3.173132 0.000000 2.611430 1.110442 2.170972 2.175154 2.154126 2.816866 2.824432 3.389805 2.724915 4.220279 3.783078 0.000000 4.631316 2.181302 1.112011 2.810268 2.794450 2.182071 3.384204 2.830413 3.637751 4.650552 5.664046 3.086635 0.000000 3.617884 2.197614 1.107753 3.506739 2.817773 2.185141 3.988398 3.512669 2.932082 4.204267 4.330632 2.506541 1.782277 0.000000 4.294603 2.189157 3.502733 1.108972 2.776524 3.983352 2.189476 3.514869 4.133798 5.173330 5.722359 2.503987 3.821476 4.355197 0.000000 4.973661 2.183613 2.817092 1.111805 2.776046 3.389203 2.181496 2.834943 4.290617 5.212193 6.371506 3.091556 2.631882 3.830110 1.781070 0.000000 3.425585 2.185437 2.742189 2.902053 1.110003 4.198478 4.305515 4.615800 2.177173 2.676406 4.672500 3.072719 2.502366 3.041371 3.279236 2.683662 0.000000 2.682949 2.183367 3.515139 2.659228 1.112799 4.738454 4.142443 4.975752 2.167832 2.829667 4.127132 2.585220 3.731457 3.873192 2.422655 2.905958 1.777488 0.000000 5.841479 3.528388 2.191915 3.982416 4.758911 1.107984 3.512814 2.193006 5.329263 6.631151 6.588104 3.824454 2.508042 2.517203 5.032822 4.217317 4.849945 5.646169 0.000000 4.840156 2.842470 2.179397 3.385120 4.271305 1.109870 2.827019 2.179491 4.761662 6.257012 5.581438 2.636094 3.094292 2.499387 4.214096 4.069245 4.760596 4.989317 1.780868 0.000000 5.178213 2.847623 3.391775 2.179252 4.263459 2.827500 1.109943 2.178517 5.286505 6.693533 6.310650 2.647666 4.067868 4.224155 2.500668 3.093698 4.861765 4.406334 3.837980 2.652241 0.000000 6.294904 3.530287 3.984793 2.192371 4.741226 3.512692 1.107912 2.192698 6.082741 7.291883 7.588588 3.833647 4.209283 5.036112 2.527787 2.504091 5.005840 4.776417 4.358700 3.838533 1.781101 0.000000 6.775937 4.017387 3.518386 3.517213 5.500048 2.193602 2.193938 1.107792 6.507699 7.881922 7.784309 4.214141 3.841814 4.354735 4.358393 3.846059 5.717766 6.001083 2.536565 2.503897 2.502088 2.538009 0.000000 6.447350 3.423144 2.833963 2.834727 4.637382 2.179572 2.180257 1.110200 5.821756 6.987892 7.594725 4.073915 2.654944 3.835721 3.842228 2.662602 4.542451 5.184343 2.503528 3.091969 3.091808 2.503501 1.781416 0.000000 2.087902 2.794000 2.878126 4.289703 2.176897 4.247033 5.312104 5.353534 1.109584 2.170863 2.671700 2.917497 3.281860 2.223425 4.715128 4.610956 2.572688 3.081063 4.735986 4.358898 5.442580 6.310587 6.295596 5.652686 0.000000 3.497157 4.226285 4.556842 5.293909 2.835027 6.100822 6.672281 6.882276 2.208292 1.106425 4.127368 4.722071 4.403674 4.237783 5.507232 5.187500 2.507155 3.268994 6.567601 6.490911 7.054570 7.455648 7.951819 6.861005 2.495881 0.000000 2.878431 4.281008 5.150926 5.175108 2.778214 6.615481 6.635598 7.222431 2.202060 1.107863 3.656395 4.535250 5.237015 4.993377 5.025347 5.260176 2.936027 2.605076 7.314846 6.831360 6.854917 7.344313 8.275068 7.356998 3.097624 1.788816 0.000000 2.796845 4.806155 5.286965 6.059841 3.524342 6.732842 7.359342 7.674968 2.213645 1.105666 2.869660 4.901450 5.475440 4.756215 6.127792 6.249424 3.730036 3.814369 7.260597 6.840449 7.484887 8.233416 8.675981 7.885267 2.554600 1.786475 1.792144 0.000000 1.029865 3.419495 4.580324 4.401833 2.703467 5.660071 5.519024 6.299634 2.089478 2.805874 2.095191 2.969297 5.212392 4.438382 4.103926 5.049494 3.679553 2.469150 6.541328 5.452266 5.303108 6.331231 7.170374 6.830651 2.965516 3.827515 2.721550 3.126079 0.000000 2.199689 5.145259 5.717648 6.493291 4.348551 6.858019 7.522267 7.916386 2.894799 2.968141 1.117077 4.723220 6.311153 5.071003 6.467556 7.045015 5.038292 4.573106 7.455129 6.585492 7.304189 8.479393 8.756219 8.426078 3.104519 3.919795 3.405258 2.321389 2.593054 0.000000 2.116041 4.900551 5.592732 6.137687 4.575850 6.414166 6.900040 7.400241 3.450406 4.161204 1.105192 4.134233 6.430483 5.060478 6.037258 6.925790 5.522073 4.719785 7.112023 5.887828 6.436931 7.851136 8.092043 8.109848 3.669247 5.167360 4.477363 3.864256 2.408215 1.794316 0.000000 2.113361 4.400234 4.635093 5.873671 4.100799 5.551300 6.627863 6.779167 2.777838 3.579564 1.106290 3.857655 5.389239 3.844407 6.083194 6.521655 4.847663 4.644525 6.044086 5.158510 6.347034 7.677504 7.510806 7.380112 2.463772 4.340276 4.305553 3.250767 2.988647 1.791661 1.781998 0.000000 C10H21N 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 0 134.1137 AuxInfo=1/0/N:10,11,8,6,7,3,4,5,9,2,1/E:(4,5)(6,7)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s9;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9966348 0.4942051 0.4742712 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= 5886 NPrTT= 28735 LenC2= 5599 LenP2D= 19015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -447.464867366934 -447.550164411672 -0.085297044738 -447.771736834876 -0.221572423203 -447.772876981920 -0.001140147044 -447.775490461044 -0.002613479125 -447.775534086468 -0.000043625423 -447.775542187076 -0.000008100609 -447.775656321442 -0.000114134365 -447.775656546763 -0.000000225321 -447.775656549176 -0.000000002413 -447.775656578350 -0.000000029174 -447.775656578471 -0.000000000121 -447.775656578490 -0.000000000019 -447.775656578502 -0.000000000012 -447.775656579 14 4.452387537360e+02 -2.356927543888e+03 8.048233801520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491728. IVT= 90010 IEndB= 90010 NGot= 939524096 MDV= 871823081 LenX= 871823081 LenY= 871799536 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= 11628 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69410930. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.80D-15 1.01D-09 XBig12= 9.41D+01 1.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.80D-15 1.01D-09 XBig12= 4.96D+00 2.58D-01. 96 vectors produced by pass 2 Test12= 4.80D-15 1.01D-09 XBig12= 1.12D-02 1.08D-02. 96 vectors produced by pass 3 Test12= 4.80D-15 1.01D-09 XBig12= 1.42D-06 1.05D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.01D-09 XBig12= 3.42D-11 5.09D-07. 3 vectors produced by pass 5 Test12= 4.80D-15 1.01D-09 XBig12= 1.30D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 421 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.214 0.307 106.014 -1.237 0.116 102.320 172.375 -2.635 171.847 1.268 -1.724 172.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1354.400S 2017-04-14T21:59:49.000+02:00 -13.97001 -9.91795 -9.90527 -9.87864 -9.87808 -9.87778 -9.87748 -9.87747 -9.87602 -9.87515 -9.87495 -0.81087 -0.73934 -0.69183 -0.65504 -0.65160 -0.60068 -0.58269 -0.53435 -0.52181 -0.50304 -0.47695 -0.41792 -0.41049 -0.40486 -0.38166 -0.37603 -0.37178 -0.36110 -0.35159 -0.34164 -0.33528 -0.32514 -0.31641 -0.30462 -0.30350 -0.29007 -0.28257 -0.27980 -0.27098 -0.25514 -0.24169 -0.23777 -0.15690 0.07168 0.09291 0.10293 0.10547 0.11044 0.11733 0.12059 0.12305 0.12878 0.13652 0.14490 0.15002 0.15703 0.16441 0.17186 0.17534 0.18544 0.18785 0.18930 0.20109 0.20213 0.20961 0.21073 0.21459 0.21808 0.22168 0.22675 0.22932 0.24001 0.24902 0.26203 0.27530 0.28155 0.29239 0.29747 0.31200 0.31940 0.32436 0.33320 0.33689 0.35879 0.36462 0.37500 0.38042 0.38731 0.39674 0.40610 0.42822 0.45297 0.45720 0.47454 0.48716 0.49611 0.50752 0.52232 0.52862 0.54392 0.57322 0.58488 0.61562 0.68129 0.71686 0.74694 0.77293 0.80002 0.84992 0.85678 0.89024 0.91844 0.95956 0.96949 0.97283 0.99951 1.01535 1.02924 1.03172 1.05063 1.05402 1.07796 1.10081 1.11504 1.12064 1.12703 1.14844 1.17034 1.17572 1.18716 1.19633 1.21144 1.24879 1.26108 1.31186 1.35794 1.41684 1.45517 1.48268 1.52168 22.47082 22.54091 22.58122 22.61096 22.62547 22.66048 22.68409 22.69552 22.70331 22.72353 31.51105 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.311241 0.071292 -0.451768 -0.454022 -0.495794 -0.401564 -0.400849 -0.382620 -0.055398 -0.723051 -0.628965 0.229364 0.181974 0.196961 0.192780 0.185257 0.192730 0.187394 0.192453 0.192316 0.192217 0.192101 0.195866 0.185005 0.203712 0.216327 0.202530 0.217394 0.244155 0.189228 0.222028 0.222187 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.067086 0.300656 -0.072833 -0.075985 -0.115669 -0.016795 -0.016531 -0.001749 0.148314 -0.086801 0.004478 0.00000 -3.90798916e-01 -1.25409119e-01 -4.16178812e-03 1.30214270e+02 3.06963450e-01 1.06014306e+02 -1.23733586e+00 1.15820707e-01 1.02320256e+02 -28.0329 -12.1976 0.0001 0.0003 0.0005 7.8401 22.3255 57.2956 79.9910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5059 57.0651 79.9642 118.0595 154.5295 209.4581 210.8490 223.1287 251.6657 286.1018 308.2797 315.7684 408.6895 415.7956 432.6782 462.1614 510.5196 549.5420 631.8060 769.3673 781.8613 814.9800 839.7238 848.3857 885.3701 899.1938 913.6201 919.3372 968.8157 1000.1284 1036.7773 1048.3342 1056.0456 1060.2658 1094.9220 1102.1140 1107.4895 1115.4963 1128.9477 1145.3834 1173.4095 1195.1184 1229.3099 1249.7878 1256.8502 1265.2810 1271.1128 1296.8445 1311.7056 1332.1597 1332.6612 1333.5395 1337.4196 1341.5782 1352.2963 1358.9220 1374.9987 1432.0211 1439.2097 1453.5597 1458.6262 1461.0541 1461.9606 1464.1825 1467.0953 1472.6933 1474.8915 1481.1307 1495.8491 2878.3369 2937.0670 2943.5431 2946.2086 2960.9529 2962.6428 2963.7218 2964.2072 2968.6174 2976.7967 3002.6732 3008.9385 3011.3555 3019.5890 3022.1243 3023.5765 3037.0785 3060.0311 3066.7066 3068.1706 3432.6846 2.8223 3.1456 2.1035 2.4335 2.1842 1.2306 1.7309 1.2280 2.2625 3.2888 2.1631 1.7724 2.0444 2.3401 2.7580 1.9191 2.8294 1.7592 1.6842 2.3222 1.5313 1.5947 2.3615 1.5858 1.7689 1.4821 1.6886 1.8031 2.3538 1.6470 2.0759 1.8106 1.2702 1.1883 1.7273 1.9127 1.6932 2.2626 1.9083 2.2607 2.3489 1.6639 1.6079 1.2772 1.2569 1.3641 1.2489 1.2841 1.2714 1.3795 1.4879 1.2835 1.4815 1.5056 1.4872 1.4764 1.2221 1.1292 1.1580 1.0921 1.0862 1.0893 1.0894 1.0634 1.0806 1.0961 1.0974 1.0587 1.0418 1.0553 1.0619 1.0622 1.0651 1.0596 1.0624 1.0520 1.0507 1.0797 1.0823 1.0981 1.0750 1.0958 1.0988 1.0940 1.1025 1.1034 1.0991 1.0995 1.0993 1.0740 0.0003 0.0060 0.0079 0.0200 0.0307 0.0318 0.0453 0.0360 0.0844 0.1586 0.1211 0.1041 0.2012 0.2384 0.3042 0.2415 0.4345 0.3130 0.3961 0.8099 0.5515 0.6241 0.9811 0.6725 0.8170 0.7061 0.8304 0.8979 1.3017 0.9706 1.3147 1.1724 0.8346 0.7871 1.2201 1.3688 1.2236 1.6588 1.4330 1.7474 1.9055 1.4002 1.4317 1.1754 1.1698 1.2867 1.1889 1.2724 1.2888 1.4424 1.5569 1.3448 1.5613 1.5966 1.6024 1.6063 1.3614 1.3643 1.4132 1.3596 1.3616 1.3700 1.3718 1.3432 1.3704 1.4007 1.4065 1.3683 1.3734 5.1510 5.3973 5.4227 5.4469 5.4733 5.4941 5.4440 5.4392 5.6059 5.6507 5.8332 5.7346 5.8547 5.9030 5.8872 5.9387 5.9965 6.0638 6.0924 6.0971 7.4563 0.0626 0.5026 1.0988 0.5693 0.2946 1.0264 0.2479 0.3758 2.7711 2.0984 0.4017 0.7912 1.6050 1.2775 0.4263 3.8604 3.0531 12.4347 109.9312 0.3030 0.0616 6.3789 10.0628 5.0205 7.7047 4.5240 3.0517 1.8292 9.8966 18.2648 1.8750 0.6372 1.6339 3.7701 1.8657 3.6639 2.7267 0.4768 7.2371 42.1068 23.7541 0.6563 2.1198 5.1607 1.7472 2.0659 3.2579 2.3110 2.0313 0.4008 1.7261 7.6161 0.8616 0.7507 1.5035 1.1784 19.5753 1.8322 23.6177 3.3870 0.2506 8.0633 7.3601 8.6464 19.4400 5.1981 2.5585 10.7158 15.0864 149.5587 13.3458 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