Gaussian 09 GINC-KIMIK2027 CBGUSER 000083132 EM64L-G09RevD.01 12-Jun-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 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4961.inp" -scrdir="/scratch/" chk=000083132.chk nprocshared=4 mem=7GB #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 000083132 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 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 9 25 8 10 26 4 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 24 11 27 28 12 29 30 31 32 33 34 35 36 1.4591 1.4557 1.0197 1.458 1.4562 1.0196 1.5304 1.5321 1.097 1.0971 1.5311 1.0967 1.0967 1.5284 1.0977 1.0977 1.5277 1.0974 1.0975 1.0967 1.0966 1.0967 1.0969 1.5193 1.0966 1.0964 1.5193 1.0963 1.0964 1.0953 1.0951 1.0948 1.0953 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 9 8 8 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 1 1 1 5 5 21 2 2 2 6 6 23 1 1 1 11 11 27 2 2 2 12 12 29 9 9 9 31 31 32 10 10 10 34 34 35 1 1 1 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 12 12 12 12 12 12 9 25 25 10 26 26 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.8498 109.8228 109.8241 110.9086 109.8377 109.8231 113.4001 109.4034 109.0574 108.9399 109.0645 106.7616 111.2284 109.529 109.4139 109.6396 109.7476 107.1936 113.2541 108.8552 108.8236 109.2833 109.6872 106.7261 111.1782 109.4392 109.4123 109.7565 109.8398 107.125 110.14 110.372 110.0615 109.2731 109.0239 107.9251 110.3268 109.9336 110.2448 109.0678 109.3575 107.8625 111.1819 110.4335 110.1464 108.7445 108.464 107.7784 111.1833 110.1359 110.4204 108.4599 108.7579 107.7921 111.1459 111.2056 110.2202 108.2436 107.9527 107.95 111.198 111.151 110.2259 108.2358 107.9407 107.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 25 25 25 7 7 7 25 25 25 10 10 10 26 26 26 8 8 8 26 26 26 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 21 22 5 21 22 11 27 28 11 27 28 6 23 24 6 23 24 12 29 30 12 29 30 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -179.5681 59.6875 -59.3331 58.8954 -61.8491 179.1303 179.7248 -59.4683 59.4627 -58.7394 62.0675 -179.0015 179.5525 59.226 -59.5587 -58.8635 -179.1901 62.0252 -179.6307 -59.3796 59.5534 58.7768 179.0278 -62.0391 -178.7325 -57.3764 59.8531 -56.9038 64.4523 -178.3182 59.5298 -179.1141 -61.8847 -176.8107 -55.0366 60.9216 61.1023 -177.1236 -61.1654 -55.0769 66.6972 -177.3447 -178.5389 -57.129 59.9648 60.1697 -178.4205 -61.3266 -57.3196 64.0903 -178.8159 179.5827 -59.0155 58.7236 58.0486 179.4504 -62.8105 -58.6319 62.77 -179.491 -179.1254 -58.28 59.4574 59.6504 -179.5042 -61.7668 -57.8791 62.9663 -179.2963 -59.8675 60.8033 -179.5146 178.337 -60.9921 58.6899 61.3849 -177.9442 -58.2621 -60.8068 59.8526 179.5239 177.9555 -61.385 58.2862 60.9821 -178.3585 -58.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35304 LenC2= 5965 LenP2D= 19129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.78D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00346 0.00361 0.00381 0.00396 0.00453 0.00511 0.00514 0.00915 0.00931 0.00951 0.02235 0.02466 0.03472 0.03476 0.03496 0.03506 0.04288 0.04334 0.04373 0.04559 0.04789 0.04813 0.04825 0.04851 0.05561 0.05573 0.05579 0.05618 0.05632 0.05635 0.05691 0.05704 0.08311 0.08405 0.08415 0.08423 0.08957 0.09229 0.09230 0.09236 0.11769 0.11795 0.12234 0.12253 0.12280 0.12291 0.12736 0.12740 0.12765 0.12808 0.15811 0.16000 0.16000 0.16001 0.16020 0.16186 0.21067 0.21888 0.21890 0.21900 0.21909 0.21919 0.21930 0.22642 0.23132 0.26224 0.29271 0.29335 0.29484 0.29619 0.29747 0.30434 0.30536 0.33281 0.33931 0.33939 0.33951 0.33986 0.33994 0.34010 0.34037 0.34042 0.34054 0.34055 0.34064 0.34075 0.34079 0.34094 0.34159 0.34217 0.34219 0.34242 0.34266 0.34284 0.34894 0.37123 0.37282 0.37481 0.38772 0.44396 0.44423 RFO step: Lambda=-6.85503862D-08. 1 2 3 0.00133160 0.00000167 0.00000000 0.00000079 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.79537 2.79585 1.94845 2.79540 2.79588 1.94845 2.92001 2.91931 2.09766 2.09805 2.91912 2.09808 2.09770 2.91204 2.09263 2.10034 2.91192 2.10040 2.09265 2.11985 2.09573 2.09575 2.11981 2.90708 2.11805 2.09434 2.90709 2.09435 2.11802 2.08632 2.09267 2.08815 2.09266 2.08632 2.08815 2.00418 1.93861 1.93816 2.00422 1.93877 1.93816 1.97368 1.90619 1.90591 1.91228 1.90732 1.85466 1.97376 1.90595 1.90603 1.90728 1.91249 1.85452 1.97261 1.92300 1.90454 1.89429 1.90707 1.85885 1.97271 1.90468 1.92302 1.90700 1.89427 1.85865 1.94068 1.96793 1.88240 1.90539 1.90817 1.85659 1.94059 1.88226 1.96798 1.90834 1.90540 1.85661 1.93627 1.96553 1.88121 1.91043 1.91184 1.85616 1.93623 1.88120 1.96555 1.91177 1.91047 1.85622 1.92398 1.93914 1.93638 1.88513 1.89825 1.87937 1.93924 1.92390 1.93639 1.88515 1.87937 1.89820 -3.13075 1.00579 -1.03882 0.93511 -1.21154 3.02704 -3.12793 -0.97975 1.06219 -0.91037 1.23781 -3.00344 3.13020 1.03820 -1.00636 -0.93549 -3.02749 1.21113 3.12798 -1.06226 0.97976 0.91017 3.00312 -1.23804 3.14110 -1.01442 1.00669 -1.00788 1.11979 3.14089 1.01345 3.14112 -1.12096 -3.13907 -1.01655 1.01850 1.01332 3.13584 -1.11229 -1.01221 1.11030 -3.13782 3.13752 -1.01997 1.01494 1.01059 3.13629 -1.11199 -1.01487 1.11083 -3.13745 -3.13686 -0.95470 1.06977 1.00772 -3.09331 -1.06884 -1.01267 1.16949 -3.08923 3.13738 -1.06936 0.95521 1.01299 3.08943 -1.16918 -1.00711 1.06933 3.09391 -1.00646 1.08274 -3.11030 3.09710 -1.09688 0.99326 1.06825 -3.12574 -1.03559 -1.08329 1.00595 3.10968 3.12527 -1.06868 1.03505 1.09636 -3.09759 -0.99386 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00012 -0.00013 -0.00005 -0.00014 -0.00016 -0.00006 0.00001 0.00005 0.00002 0.00003 0.00007 -0.00001 -0.00001 0.00003 0.00006 0.00003 0.00008 0.00001 0.00002 0.00007 -0.00004 -0.00003 0.00007 0.00007 0.00007 -0.00003 0.00006 -0.00003 0.00007 0.00006 0.00003 0.00001 0.00003 0.00005 0.00002 0.00006 0.00011 0.00007 0.00008 0.00015 0.00012 -0.00005 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00019 0.00008 -0.00001 -0.00006 0.00008 0.00012 -0.00004 -0.00010 0.00000 0.00011 0.00006 -0.00003 -0.00013 0.00001 -0.00015 0.00007 0.00013 0.00007 0.00001 0.00002 0.00015 -0.00008 -0.00017 0.00007 0.00011 0.00011 0.00004 -0.00016 -0.00018 0.00008 0.00011 0.00005 0.00017 -0.00015 -0.00024 0.00005 0.00011 0.00016 0.00006 -0.00024 -0.00014 0.00005 0.00020 0.00019 -0.00018 -0.00001 -0.00020 0.00000 0.00020 0.00019 -0.00018 -0.00001 -0.00001 -0.00019 -0.00024 -0.00016 -0.00035 -0.00050 -0.00041 -0.00061 0.00056 0.00049 0.00069 0.00084 0.00077 0.00097 0.00047 0.00054 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0.00003 0.00008 0.00020 -0.00019 0.00001 0.00003 -0.00014 -0.00049 -0.00058 -0.00066 -0.00092 -0.00101 -0.00109 0.00038 0.00037 0.00046 0.00077 0.00076 0.00086 0.00085 0.00104 0.00093 0.00118 0.00137 0.00126 -0.00026 -0.00023 -0.00020 -0.00048 -0.00045 -0.00042 0.00027 0.00015 0.00047 0.00025 0.00013 0.00046 0.00038 0.00026 0.00058 0.00108 0.00108 0.00111 0.00113 0.00114 0.00117 0.00104 0.00105 0.00108 0.00043 0.00029 0.00046 0.00050 0.00036 0.00053 0.00032 0.00019 0.00035 -0.00156 -0.00144 -0.00144 -0.00144 -0.00132 -0.00132 -0.00164 -0.00152 -0.00152 0.00109 0.00109 0.00098 0.00135 0.00136 0.00125 0.00091 0.00092 0.00080 0.00031 0.00054 0.00055 0.00022 0.00046 0.00046 0.00043 0.00066 0.00067 -0.00026 -0.00006 -0.00023 -0.00046 -0.00026 -0.00043 -0.00020 0.00000 -0.00017 2.79526 2.79565 1.94842 2.79525 2.79564 1.94840 2.92007 2.91932 2.09766 2.09805 2.91929 2.09805 2.09766 2.91203 2.09267 2.10034 2.91203 2.10034 2.09268 2.11989 2.09570 2.09570 2.11989 2.90717 2.11813 2.09434 2.90718 2.09434 2.11811 2.08637 2.09263 2.08820 2.09262 2.08637 2.08820 2.00425 1.93873 1.93836 2.00428 1.93876 1.93837 1.97361 1.90616 1.90597 1.91233 1.90724 1.85475 1.97359 1.90600 1.90610 1.90724 1.91238 1.85474 1.97246 1.92290 1.90452 1.89443 1.90713 1.85893 1.97249 1.90454 1.92290 1.90709 1.89444 1.85890 1.94074 1.96799 1.88234 1.90539 1.90804 1.85666 1.94075 1.88232 1.96799 1.90807 1.90536 1.85666 1.93648 1.96556 1.88133 1.91028 1.91161 1.85616 1.93648 1.88132 1.96557 1.91161 1.91028 1.85618 1.92415 1.93930 1.93619 1.88515 1.89807 1.87940 1.93932 1.92411 1.93620 1.88516 1.87940 1.89806 -3.13124 1.00521 -1.03947 0.93419 -1.21255 3.02595 -3.12755 -0.97938 1.06265 -0.90959 1.23857 -3.00258 3.13104 1.03924 -1.00544 -0.93431 -3.02612 1.21239 3.12772 -1.06249 0.97956 0.90970 3.00267 -1.23846 3.14136 -1.01427 1.00716 -1.00763 1.11992 3.14135 1.01383 3.14138 -1.12038 -3.13799 -1.01547 1.01962 1.01446 3.13698 -1.11112 -1.01117 1.11135 -3.13675 3.13795 -1.01968 1.01539 1.01109 3.13665 -1.11146 -1.01455 1.11101 -3.13710 -3.13842 -0.95614 1.06833 1.00628 -3.09462 -1.07016 -1.01431 1.16797 -3.09075 3.13847 -1.06827 0.95620 1.01434 3.09079 -1.16793 -1.00620 1.07025 3.09471 -1.00615 1.08328 -3.10975 3.09733 -1.09643 0.99373 1.06868 -3.12507 -1.03492 -1.08355 1.00588 3.10945 3.12481 -1.06894 1.03463 1.09615 -3.09760 -0.99402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006520 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805063e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 9 25 8 10 26 4 5 13 14 6 15 16 7 17 18 8 19 20 21 22 23 24 11 27 28 12 29 30 31 32 33 34 35 36 1.4792 1.4795 1.0311 1.4793 1.4795 1.0311 1.5452 1.5448 1.11 1.1102 1.5447 1.1103 1.1101 1.541 1.1074 1.1115 1.5409 1.1115 1.1074 1.1218 1.109 1.109 1.1218 1.5384 1.1208 1.1083 1.5384 1.1083 1.1208 1.104 1.1074 1.105 1.1074 1.104 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 7 9 8 8 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 1 1 1 5 5 21 2 2 2 6 6 23 1 1 1 11 11 27 2 2 2 12 12 29 9 9 9 31 31 32 10 10 10 34 34 35 1 1 1 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 12 12 12 12 12 12 9 25 25 10 26 26 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 114.8308 111.0744 111.0485 114.8332 111.0833 111.0485 113.0835 109.2165 109.2007 109.5658 109.2815 106.2641 113.088 109.2028 109.2077 109.2789 109.5775 106.2564 113.022 110.1797 109.1219 108.5348 109.267 106.5042 113.0281 109.1299 110.1809 109.2629 108.5338 106.4927 111.1927 112.754 107.8535 109.171 109.33 106.375 111.1875 107.8456 112.7569 109.3396 109.1712 106.376 110.9398 112.6165 107.7856 109.4596 109.5406 106.3501 110.9377 107.7851 112.6175 109.5362 109.462 106.3537 110.2361 111.1047 110.9463 108.0097 108.7616 107.6802 111.1101 110.2316 110.9472 108.0112 107.6798 108.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 25 25 25 7 7 7 25 25 25 10 10 10 26 26 26 8 8 8 26 26 26 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 21 22 5 21 22 11 27 28 11 27 28 6 23 24 6 23 24 12 29 30 12 29 30 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -179.3786 57.6273 -59.5197 53.5779 -69.4162 173.4367 -179.2169 -56.1355 60.8588 -52.1602 70.9212 -172.0845 179.347 59.4845 -57.6604 -53.5998 -173.4623 69.3927 179.2201 -60.8627 56.1363 52.1492 172.0664 -70.9346 179.9715 -58.122 57.6788 -57.7475 64.159 179.9598 58.0663 179.9728 -64.2264 -179.8553 -58.2443 58.356 58.0591 179.6701 -63.7296 -57.9954 63.6157 -179.7841 179.7664 -58.4402 58.1516 57.9026 179.696 -63.7122 -58.1477 63.6456 -179.7626 -179.7289 -54.7001 61.2931 57.7378 -177.2333 -61.2402 -58.0218 67.007 -176.9999 179.7587 -61.2701 54.7297 58.0402 177.0114 -66.9888 -57.7031 61.2681 177.2679 -57.6659 62.0363 -178.2071 177.451 -62.8468 56.9098 61.2062 -179.0916 -59.335 -62.0681 57.6364 178.1716 179.0646 -61.2309 59.3043 62.8165 -177.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.756680 0.000000 3.828959 4.977430 0.000000 5.008501 3.808573 1.530450 0.000000 2.449633 6.323575 1.532053 2.559664 0.000000 6.322080 2.450964 2.526545 1.531087 3.908976 0.000000 1.459065 7.532723 2.555840 3.925466 1.528438 5.081954 0.000000 7.531590 1.457994 3.883610 2.523549 5.082976 1.527736 6.406231 0.000000 1.455749 9.931795 4.955116 6.278973 3.752528 7.481272 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35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15937 0.83093 0.84016 0.75746 0.90809 1.02350 1.12165 0.06117 0.24669 0.29162 1.15937 0.83093 0.83992 0.75759 0.90856 0.99910 1.14607 0.06123 0.21460 0.32487 1.17426 0.81421 0.72466 0.60196 0.86711 0.88487 0.92193 0.04819 0.14184 0.19961 1.17426 0.81422 0.72479 0.60228 0.86741 0.88473 0.92271 0.05023 0.13741 0.20569 1.17426 0.81417 0.72522 0.60411 0.86532 0.88540 0.92512 0.06687 0.14896 0.18867 1.17426 0.81417 0.72548 0.60374 0.86603 0.88355 0.92653 0.06658 0.14297 0.19251 1.17429 0.81421 0.73314 0.60569 0.83106 0.87676 0.94425 0.02840 0.12309 0.27764 1.17429 0.81420 0.73323 0.60593 0.83131 0.87783 0.94288 0.02850 0.12501 0.27753 1.17428 0.81429 0.73412 0.58596 0.82957 0.88010 0.94678 0.02329 0.11834 0.23242 1.17428 0.81428 0.73410 0.58607 0.82962 0.88070 0.94588 0.02308 0.12081 0.22995 1.17421 0.81431 0.72684 0.66939 0.89099 0.90815 0.92696 0.16409 0.19564 0.22568 1.17421 0.81431 0.72687 0.66932 0.89088 0.90702 0.92814 0.16422 0.19428 0.22712 0.51927 0.28584 0.51909 0.28927 0.51904 0.28479 0.51904 0.28519 0.51627 0.26600 0.51935 0.29599 0.51935 0.29492 0.51625 0.26271 0.52300 0.29082 0.52087 0.26512 0.52104 0.26411 0.52307 0.29031 0.51381 0.25353 0.51392 0.25379 0.52332 0.29710 0.52106 0.26655 0.52110 0.26669 0.52336 0.29722 0.51248 0.25374 0.51564 0.28227 0.51460 0.27560 0.51561 0.28244 0.51253 0.25372 0.51466 0.27561 -0.0242 0.0962 -0.0544 0.1131 -77.9491 -79.8373 -76.8883 -6.1518 -9.0398 -3.8367 0.2758 -1.6124 1.3366 -6.1518 -9.0398 -3.8367 -2.3690 0.0530 0.4596 1.6232 1.2381 -1.3410 -1.5055 -0.0836 0.0213 -0.3472 -9028.1580 -269.9169 -149.9182 -159.8627 -119.8211 6.9728 -2.2941 9.2786 -1.0366 -1592.5757 -1534.2134 -60.5506 -74.1749 -1.6144 6.8621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.892565 0.000000 3.876520 5.070015 0.000000 5.070143 3.876410 1.545202 0.000000 2.492169 6.416086 1.544831 2.577976 0.000000 6.416169 2.492054 2.577962 1.544733 3.959407 0.000000 1.479247 7.643556 2.573544 3.955354 1.540983 5.151504 0.000000 7.643642 1.479263 3.955333 2.573505 5.151478 1.540924 6.492140 0.000000 1.479499 10.134529 5.065179 6.395153 3.845555 7.642661 2.493032 8.956481 0.000000 10.134652 1.479518 6.395118 5.065189 7.642682 3.845491 8.956486 2.493094 11.433285 0.000000 2.486424 11.378970 6.350526 7.549222 4.973205 8.901204 3.840440 10.121777 1.538362 12.614266 0.000000 11.378964 2.486411 7.549060 6.350435 8.901121 4.973067 10.121658 3.840469 12.614111 1.538365 13.865375 0.000000 4.174505 5.186206 1.110032 2.179200 2.183397 2.803581 2.807550 4.239851 5.206786 6.559607 6.560624 7.606660 0.000000 4.172208 5.188576 1.110242 2.179151 2.179874 2.805919 2.802666 4.243737 5.198945 6.566991 6.560762 7.607506 1.776264 0.000000 5.188727 4.171499 2.179189 1.110256 2.806372 2.179765 4.243614 2.801895 6.566707 5.198000 7.607515 6.559865 2.533557 3.094386 0.000000 5.186109 4.175272 2.179102 1.110055 2.802888 2.183478 4.239821 2.808428 6.559824 5.208053 7.606836 6.561689 3.094211 2.533857 1.776204 0.000000 2.711568 6.614216 2.189300 2.821375 1.107370 4.262618 2.164667 5.286761 4.103452 7.751722 5.049340 9.066171 3.103548 2.543693 3.143062 2.590764 0.000000 2.726912 6.598016 2.178700 2.807319 1.111451 4.247111 2.177212 5.269216 4.125283 7.731044 5.062530 9.051090 2.534926 3.095160 2.577370 3.129163 1.777888 0.000000 6.598838 2.726865 2.808123 2.178743 4.247450 1.111485 5.270266 2.177132 7.732200 4.125378 9.052085 5.062565 3.131305 2.577762 3.095177 2.534593 4.453182 4.782530 0.000000 6.613738 2.711142 2.820679 2.189241 4.262508 1.107385 5.285951 2.164613 7.750656 4.102976 9.065472 5.048676 2.590775 3.141238 2.544245 3.103629 4.807759 4.453637 1.777795 0.000000 2.174898 7.695290 2.778650 4.229090 2.183654 5.242506 1.121778 6.650202 2.794447 9.052916 4.213752 10.137636 2.548132 3.088614 4.434057 4.764842 3.092119 2.556495 5.415132 5.138602 0.000000 2.103329 7.750346 2.828180 4.259871 2.176214 5.296486 1.109014 6.693129 2.726830 9.104000 4.142517 10.194139 3.171513 2.602194 4.792601 4.436016 2.499641 3.092531 5.179580 5.500072 1.785990 0.000000 7.749900 2.103247 4.259446 2.828146 5.296295 2.176293 6.692445 1.109023 9.103105 2.726503 10.193537 4.142250 4.435182 4.792329 2.601368 3.172590 5.501339 5.178371 3.092579 2.499916 6.794230 7.063904 0.000000 7.696149 2.174931 4.229700 2.778880 5.242865 2.183589 6.651088 1.121756 9.054055 2.794794 10.138757 4.214005 4.765398 4.435227 3.087810 2.549394 5.139865 5.413851 2.556265 3.092072 6.987917 6.796223 1.785992 0.000000 1.031077 8.989304 4.127610 5.147014 2.672548 6.559853 2.085225 7.684920 2.085141 10.165689 2.655581 11.463008 4.354326 4.658253 5.042427 5.306234 2.959620 2.466506 6.906002 6.718243 2.551874 2.975570 7.643561 7.761355 0.000000 8.990084 1.031075 5.147571 4.127830 6.560264 2.672714 7.685753 2.085345 10.166653 2.085156 11.463950 2.655478 5.307420 5.042935 4.657937 4.355100 6.718646 6.905726 2.466733 2.959383 7.761823 7.644884 2.975601 2.551886 9.202050 0.000000 2.172688 10.276512 5.256944 6.659640 4.215758 7.801258 2.781077 9.172197 1.120826 11.614146 2.184408 12.733237 5.159023 5.436239 6.784494 6.997049 4.721079 4.409857 7.924371 7.749560 2.613120 3.099517 9.280179 9.401407 2.558874 10.324444 0.000000 2.102120 10.221549 5.205918 6.591753 4.143909 7.747530 2.736052 9.107657 1.108278 11.554135 2.176086 12.678829 5.422515 5.101026 6.937514 6.688658 4.286758 4.675384 7.677436 7.907481 3.135216 2.499746 9.383769 9.162966 2.973245 10.142453 1.784347 0.000000 10.220960 2.102133 6.591162 5.205738 7.747169 4.143712 9.106824 2.736145 11.553079 1.108283 12.678078 2.176036 6.687498 6.937229 5.099880 5.423831 7.908673 7.675919 4.675352 4.286159 9.160610 9.383816 2.499427 3.135750 10.140823 2.973242 11.702057 11.777446 0.000000 10.277502 2.172702 6.660286 5.257301 7.801800 4.215902 9.173150 2.781161 11.615351 1.120807 12.734486 2.184429 6.997451 6.785820 5.435351 5.160703 7.751214 7.923234 4.410184 4.720830 9.401204 9.282402 3.099072 2.613560 10.323982 2.558979 11.899462 11.704675 1.784378 0.000000 2.729246 11.445659 6.510063 7.597699 5.073225 9.000620 4.130784 10.145169 2.181825 12.630108 1.104032 13.922048 6.894920 6.670116 7.695084 7.493450 4.905283 5.220160 9.115928 9.295249 4.747641 4.331536 10.251733 10.039843 2.951588 11.512926 3.104497 2.523891 12.723876 12.652859 0.000000 2.778188 11.492907 6.550809 7.651890 5.126995 9.045652 4.163062 10.198528 2.195380 12.680838 1.107392 13.969966 6.692173 6.934065 7.548583 7.762987 5.280814 4.972467 9.326845 9.161953 4.426830 4.711430 10.149517 10.251439 2.515476 11.674294 2.554608 3.105140 12.647692 12.827531 1.789191 0.000000 3.447757 12.296288 7.234496 8.509093 5.933606 9.807101 4.672040 11.081253 2.191570 13.568565 1.105000 14.780045 7.375914 7.365098 8.607905 8.597899 6.048994 6.075382 9.903768 9.925134 4.917731 4.839775 11.183279 11.126166 3.691017 12.340018 2.512414 2.522935 13.657337 13.713246 1.795735 1.786227 0.000000 11.493922 2.778496 7.652609 6.551222 9.046273 5.127355 10.199566 4.163351 12.682054 2.195450 13.971179 1.107389 7.764060 7.549494 6.933672 6.693442 9.162861 9.326527 4.973011 5.280716 10.251858 10.151296 4.711420 4.427117 11.674319 2.515760 12.828012 12.649826 3.105149 2.554517 14.000277 14.161843 14.854507 0.000000 11.444519 2.728923 7.596572 6.509379 8.999746 5.072566 10.143815 4.130533 12.628465 2.181771 13.920691 1.104033 7.492318 7.693743 6.668958 6.895348 9.295129 9.114639 5.219576 4.904071 10.037474 10.250715 4.331230 4.747609 11.511222 2.951002 12.650096 12.722783 2.523924 3.104474 14.064075 13.998065 14.805304 1.789206 0.000000 12.296345 3.447755 8.508973 7.234473 9.807078 5.933496 11.081171 4.672104 13.568461 2.191587 14.780121 1.105003 8.597486 8.608167 7.364044 7.377300 9.926225 9.902549 6.075559 6.048238 11.124814 11.184162 4.839346 4.918229 12.338933 3.691068 13.711799 13.658379 2.522691 2.512678 14.806996 14.853126 15.719259 1.786224 1.795705 0.000000 7.0446450 0.1490845 0.1474538 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= 158 158 158 158 158 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 7260 NPrTT= 35304 LenC2= 5922 LenP2D= 18954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.89D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 156 156 156 156 156 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.865262057666 -503.982620378765 -0.117358321099 -504.220189536409 -0.237569157644 -504.221624831108 -0.001435294699 -504.224976050122 -0.003351219013 -504.224984483572 -0.000008433450 -504.224986984124 -0.000002500552 -504.225287444214 -0.000300460089 -504.225287542343 -0.000000098129 -504.225287540883 0.000000001460 -504.225287548049 -0.000000007166 -504.225287548139 -0.000000000090 -504.225287548156 -0.000000000017 -504.225287548 13 5.022613215139e+02 -2.538901806889e+03 8.483494341251e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.54056831e-03 3.78376095e-02 -2.14034962e-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 33 34 35 36 7 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 1 1 1 0.000090827 -0.001248870 -0.013277206 0.001403393 0.000279118 0.013477444 -0.003986160 -0.003513728 0.001401241 -0.002670839 0.008259184 -0.000910428 0.004876862 0.002582580 -0.003102148 -0.001908684 -0.009250228 0.001868327 0.012131498 -0.011179877 -0.000008754 -0.009150576 0.012454504 0.002166113 -0.011404818 -0.005629034 -0.001317241 0.011228355 0.005874287 0.001640762 -0.005508202 -0.000532029 -0.001726711 0.005512431 0.000389309 0.001431580 0.001439684 0.005905676 0.005924416 0.000311297 0.005412352 -0.006261707 0.000198435 -0.005430632 0.005988397 -0.000393696 -0.005623077 -0.005968913 -0.002710404 -0.004175577 -0.004520424 -0.001039417 -0.005194231 0.006706194 0.000100045 0.005431152 -0.006173484 0.002473991 0.003437419 0.004520529 0.003375770 0.013218507 0.009201026 -0.002261180 0.003383601 -0.005708491 0.002164327 -0.003756435 0.005239142 -0.004091156 -0.012102036 -0.010198089 -0.000021884 -0.008718665 0.006353833 -0.000008429 0.009288370 -0.005606382 -0.002669479 0.013557989 0.008746816 0.003689902 0.003723273 -0.005309150 -0.003576200 -0.004217464 0.005072248 0.002392305 -0.012777542 -0.010128164 0.001273652 -0.003918505 -0.004061521 -0.001065761 -0.004584654 0.006120826 -0.006719860 0.003217723 0.000570097 0.000897741 0.005081011 -0.005627226 -0.001133629 0.003545573 0.004507890 0.006759858 -0.003189042 -0.001030843 0.013557989 0.005950268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.235359176974 -504.235393096843 -0.000033919869 -504.235393041597 0.000000055246 -504.235393288122 -0.000000246526 -504.235393299906 -0.000000011784 -504.235393300982 -0.000000001076 -504.235393301035 -0.000000000052 -504.235393301032 0.000000000003 -504.235393301 8 5.014390229443e+02 -2.517592530192e+03 8.382273391412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -13.968629 -13.968627 -9.911394 -9.911392 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57.403314 57.383687 57.383377 57.390249 57.380493 57.370586 80.073436 80.073198 5.014390229443D+02 PT814S 2017-06-12T15:24:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N 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 H H H -0.240647 -0.242223 -0.378657 -0.383733 -0.398096 -0.395817 -0.408527 -0.410714 -0.339122 -0.338786 -0.696280 -0.696377 0.194885 0.191643 0.196174 0.195775 0.217737 0.184661 0.185737 0.221038 0.186183 0.214016 0.214851 0.186622 0.232658 0.232286 0.179580 0.212394 0.212218 0.179424 0.233780 0.202088 0.209792 0.201956 0.233756 0.209727 0.00000 -9.90876 -9.88593 -9.88585 -9.88419 -9.88418 -9.87914 -9.87914 -0.81077 -0.81058 -0.72046 -0.68933 -0.66637 -0.64456 -0.60293 -0.55329 -0.53706 -0.53677 -0.51598 -0.50953 -0.42959 -0.42314 -0.40847 -0.40599 -0.40108 -0.38569 -0.38090 -0.37961 -0.35932 -0.34437 -0.33484 -0.33117 -0.31823 -0.31152 -0.30635 -0.30289 -0.29991 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22.68292 22.69029 31.52012 31.52236 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 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 -13.96863 -13.96863 -9.91139 -9.91139 -9.90876 -9.90876 -9.88593 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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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15938 0.83099 0.83576 0.76166 0.89450 0.98969 1.15339 0.07587 0.22598 0.35078 1.15938 0.83099 0.83576 0.76164 0.89450 0.99009 1.15300 0.07589 0.22654 0.35026 1.17430 0.81424 0.72341 0.61763 0.85779 0.87840 0.91640 0.04964 0.14053 0.19435 1.17430 0.81424 0.72341 0.61762 0.85782 0.87840 0.91639 0.04963 0.14055 0.19430 1.17430 0.81420 0.72404 0.61872 0.85732 0.87824 0.92082 0.06498 0.14592 0.19285 1.17430 0.81420 0.72404 0.61868 0.85735 0.87828 0.92079 0.06496 0.14596 0.19277 1.17435 0.81425 0.73152 0.61736 0.81676 0.87056 0.93360 0.02870 0.12807 0.25995 1.17435 0.81425 0.73152 0.61735 0.81677 0.87054 0.93362 0.02870 0.12805 0.26000 1.17435 0.81433 0.73283 0.60155 0.81025 0.87407 0.93677 0.02663 0.12193 0.22866 1.17435 0.81433 0.73283 0.60154 0.81024 0.87407 0.93678 0.02665 0.12192 0.22868 1.17425 0.81435 0.72534 0.68348 0.88544 0.89806 0.92197 0.17013 0.19283 0.22429 1.17425 0.81435 0.72534 0.68349 0.88546 0.89808 0.92193 0.17014 0.19286 0.22427 0.51353 0.29620 0.51342 0.29883 0.51341 0.29888 0.51352 0.29620 0.51217 0.27094 0.51341 0.30688 0.51340 0.30687 0.51216 0.27097 0.51277 0.31042 0.51606 0.27711 0.51606 0.27713 0.51278 0.31037 0.50693 0.25642 0.50692 0.25641 0.51320 0.31092 0.51632 0.27520 0.51632 0.27521 0.51321 0.31090 0.50887 0.25926 0.51063 0.28801 0.51009 0.27971 0.51063 0.28799 0.50887 0.25926 0.51009 0.27970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N 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 H H H -0.278011 -0.278038 -0.366684 -0.366658 -0.391372 -0.391323 -0.375129 -0.375163 -0.321375 -0.321383 -0.690137 -0.690164 0.190269 0.187752 0.187708 0.190278 0.216888 0.179712 0.179736 0.216864 0.176809 0.206825 0.206808 0.176852 0.236652 0.236663 0.175877 0.208484 0.208473 0.175893 0.231865 0.201363 0.210205 0.201377 0.231868 0.210215 0.00000 5.73707299e-04 -5.23989432e-04 3.41214433e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0015 -0.0013 0.0009 0.0022 -76.8254 -79.1893 -77.9314 -4.2813 -8.4013 -3.5900 1.1566 -1.2072 0.0506 -4.2813 -8.4013 -3.5900 0.2136 -0.4501 0.8342 0.0074 -0.1437 0.3254 0.1362 -0.1195 0.2722 0.0007 -9209.1781 -280.6523 -152.0300 -111.2593 -117.6492 24.5964 -2.3763 14.5302 -1.4925 -1636.4430 -1606.6894 -62.1102 -71.3427 -0.1984 11.1008 0 -504.2353933 3.12E-9 2.236E-5 0.8599387,-0.8975507,0.037612,-3.1830566,-6.2461843,-2.6690906 C01 [X(C10H24N2)] 0.0005737 -0.000524 0.0003412 @ -0.000028954 0.000038340 -0.000007598 0.000047121 -0.000049977 0.000006974 -0.000004057 0.000046910 -0.000010275 -0.000038322 -0.000088919 0.000005239 -0.000017524 -0.000021828 0.000000067 0.000034547 0.000086073 -0.000005677 0.000006725 0.000012013 0.000007575 0.000032765 -0.000009480 -0.000006888 0.000069090 -0.000019840 -0.000014514 -0.000076691 0.000036786 0.000022918 0.000005545 -0.000019576 0.000027798 0.000001202 0.000016929 -0.000023449 0.000004848 -0.000000108 0.000003261 -0.000009961 -0.000007489 -0.000008097 0.000002186 0.000017605 0.000009354 0.000015696 0.000011496 0.000001257 0.000010153 -0.000016373 -0.000003928 0.000005349 0.000015830 0.000012297 -0.000016767 -0.000031242 -0.000003258 -0.000011850 -0.000000161 0.000009964 -0.000002166 0.000007974 0.000004060 0.000002022 -0.000018016 -0.000004088 -0.000017330 0.000023278 0.000000775 0.000003996 -0.000016775 -0.000008722 0.000010429 -0.000003847 -0.000005826 -0.000020842 -0.000000592 0.000004156 -0.000006932 0.000014103 0.000010843 -0.000013720 -0.000006496 -0.000006000 0.000009639 0.000002886 0.000000739 0.000010656 -0.000020080 -0.000014788 -0.000014390 -0.000013730 -0.000006309 -0.000006099 0.000009982 -0.000006243 -0.000006907 0.000012301 -0.000014579 0.000000714 -0.000010422 0.000006100 0.000015222 0.000016081 0.000006028 0.000004606 -0.000013635 0.000010833 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000083132 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1744.inp" -scrdir="/scratch/" chk=000083132-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083132 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 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000032 0.022886 0.005920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.6907732376 168 384 168 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.892564 0.000000 3.876520 5.070014 0.000000 5.070143 3.876410 1.545201 0.000000 2.492169 6.416085 1.544831 2.577976 0.000000 6.416168 2.492054 2.577962 1.544733 3.959407 0.000000 1.479247 7.643556 2.573545 3.955355 1.540983 5.151504 0.000000 7.643642 1.479263 3.955332 2.573505 5.151478 1.540924 6.492141 0.000000 1.479500 10.134529 5.065179 6.395153 3.845555 7.642661 2.493032 8.956481 0.000000 10.134652 1.479519 6.395118 5.065189 7.642682 3.845492 8.956487 2.493094 11.433286 0.000000 2.486424 11.378970 6.350527 7.549222 4.973205 8.901203 3.840440 10.121777 1.538362 12.614267 0.000000 11.378964 2.486411 7.549059 6.350435 8.901120 4.973067 10.121658 3.840469 12.614111 1.538365 13.865374 0.000000 4.174506 5.186205 1.110032 2.179200 2.183397 2.803581 2.807551 4.239851 5.206787 6.559608 6.560624 7.606659 0.000000 4.172207 5.188576 1.110242 2.179151 2.179873 2.805919 2.802666 4.243737 5.198945 6.566992 6.560761 7.607506 1.776265 0.000000 5.188727 4.171499 2.179188 1.110256 2.806371 2.179765 4.243614 2.801894 6.566708 5.198000 7.607515 6.559865 2.533557 3.094386 0.000000 5.186109 4.175272 2.179101 1.110054 2.802887 2.183479 4.239821 2.808429 6.559824 5.208053 7.606836 6.561689 3.094211 2.533857 1.776205 0.000000 2.711567 6.614215 2.189300 2.821375 1.107369 4.262618 2.164666 5.286761 4.103452 7.751723 5.049340 9.066171 3.103548 2.543693 3.143063 2.590765 0.000000 2.726912 6.598016 2.178700 2.807319 1.111451 4.247110 2.177212 5.269216 4.125283 7.731044 5.062530 9.051089 2.534927 3.095159 2.577369 3.129162 1.777888 0.000000 6.598837 2.726864 2.808122 2.178742 4.247449 1.111484 5.270266 2.177132 7.732200 4.125378 9.052085 5.062565 3.131305 2.577762 3.095176 2.534592 4.453182 4.782529 0.000000 6.613738 2.711141 2.820679 2.189241 4.262508 1.107385 5.285952 2.164613 7.750657 4.102977 9.065472 5.048675 2.590775 3.141239 2.544245 3.103629 4.807759 4.453637 1.777795 0.000000 2.174897 7.695290 2.778650 4.229091 2.183654 5.242506 1.121778 6.650202 2.794447 9.052917 4.213752 10.137636 2.548133 3.088613 4.434058 4.764842 3.092118 2.556496 5.415132 5.138603 0.000000 2.103329 7.750345 2.828181 4.259872 2.176214 5.296486 1.109014 6.693129 2.726831 9.104001 4.142517 10.194139 3.171513 2.602194 4.792601 4.436016 2.499641 3.092531 5.179580 5.500072 1.785989 0.000000 7.749901 2.103246 4.259446 2.828146 5.296295 2.176293 6.692446 1.109022 9.103106 2.726503 10.193538 4.142249 4.435182 4.792330 2.601368 3.172590 5.501340 5.178371 3.092578 2.499916 6.794230 7.063905 0.000000 7.696149 2.174930 4.229700 2.778880 5.242864 2.183589 6.651088 1.121757 9.054055 2.794794 10.138757 4.214005 4.765398 4.435227 3.087811 2.549394 5.139865 5.413850 2.556265 3.092072 6.987917 6.796223 1.785992 0.000000 1.031077 8.989304 4.127610 5.147015 2.672549 6.559853 2.085226 7.684921 2.085142 10.165690 2.655581 11.463008 4.354327 4.658253 5.042427 5.306234 2.959620 2.466506 6.906002 6.718244 2.551874 2.975571 7.643561 7.761355 0.000000 8.990084 1.031075 5.147570 4.127830 6.560263 2.672714 7.685753 2.085345 10.166653 2.085157 11.463949 2.655477 5.307419 5.042935 4.657937 4.355101 6.718646 6.905726 2.466733 2.959382 7.761824 7.644884 2.975601 2.551886 9.202051 0.000000 2.172687 10.276511 5.256944 6.659640 4.215758 7.801257 2.781077 9.172196 1.120826 11.614146 2.184408 12.733236 5.159023 5.436238 6.784494 6.997048 4.721078 4.409857 7.924371 7.749560 2.613119 3.099517 9.280179 9.401407 2.558874 10.324444 0.000000 2.102120 10.221549 5.205918 6.591753 4.143909 7.747529 2.736051 9.107657 1.108277 11.554136 2.176086 12.678829 5.422516 5.101025 6.937514 6.688658 4.286757 4.675384 7.677436 7.907481 3.135215 2.499746 9.383769 9.162966 2.973245 10.142453 1.784346 0.000000 10.220959 2.102133 6.591161 5.205738 7.747168 4.143712 9.106824 2.736145 11.553079 1.108283 12.678077 2.176036 6.687498 6.937229 5.099880 5.423831 7.908673 7.675918 4.675352 4.286159 9.160610 9.383816 2.499427 3.135750 10.140823 2.973242 11.702057 11.777445 0.000000 10.277501 2.172703 6.660285 5.257301 7.801799 4.215903 9.173150 2.781161 11.615352 1.120806 12.734486 2.184429 6.997451 6.785821 5.435351 5.160703 7.751214 7.923234 4.410184 4.720830 9.401205 9.282403 3.099072 2.613560 10.323982 2.558979 11.899462 11.704674 1.784378 0.000000 2.729246 11.445658 6.510063 7.597699 5.073225 9.000620 4.130783 10.145168 2.181824 12.630108 1.104032 13.922047 6.894921 6.670115 7.695084 7.493449 4.905282 5.220160 9.115927 9.295249 4.747640 4.331536 10.251733 10.039842 2.951587 11.512925 3.104497 2.523892 12.723875 12.652859 0.000000 2.778188 11.492907 6.550810 7.651890 5.126996 9.045652 4.163061 10.198528 2.195379 12.680838 1.107391 13.969966 6.692174 6.934065 7.548584 7.762987 5.280814 4.972467 9.326845 9.161954 4.426830 4.711430 10.149517 10.251439 2.515476 11.674294 2.554608 3.105140 12.647692 12.827531 1.789190 0.000000 3.447757 12.296288 7.234496 8.509093 5.933607 9.807101 4.672040 11.081253 2.191570 13.568566 1.105000 14.780044 7.375915 7.365098 8.607905 8.597899 6.048994 6.075382 9.903768 9.925134 4.917731 4.839775 11.183279 11.126166 3.691016 12.340018 2.512414 2.522935 13.657337 13.713246 1.795735 1.786226 0.000000 11.493922 2.778496 7.652609 6.551223 9.046273 5.127356 10.199566 4.163352 12.682054 2.195450 13.971180 1.107389 7.764060 7.549495 6.933672 6.693443 9.162862 9.326527 4.973012 5.280717 10.251859 10.151297 4.711420 4.427117 11.674320 2.515760 12.828012 12.649826 3.105149 2.554518 14.000276 14.161844 14.854507 0.000000 11.444520 2.728923 7.596572 6.509379 8.999746 5.072567 10.143816 4.130533 12.628465 2.181771 13.920691 1.104032 7.492318 7.693743 6.668958 6.895348 9.295129 9.114639 5.219577 4.904071 10.037475 10.250716 4.331230 4.747609 11.511223 2.951003 12.650096 12.722783 2.523924 3.104474 14.064075 13.998066 14.805304 1.789206 0.000000 12.296346 3.447756 8.508973 7.234473 9.807078 5.933497 11.081171 4.672104 13.568462 2.191587 14.780121 1.105004 8.597486 8.608168 7.364044 7.377301 9.926226 9.902549 6.075559 6.048238 11.124815 11.184162 4.839346 4.918229 12.338934 3.691068 13.711799 13.658379 2.522691 2.512678 14.806995 14.853127 15.719260 1.786224 1.795705 0.000000 C10H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:36NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s1;s2;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 7.0446447 0.1490845 0.1474538 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= 7260 NPrTT= 35304 LenC2= 5922 LenP2D= 18954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.89D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 156 156 156 156 156 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -503.903079143269 -504.008777924163 -0.105698780894 -504.230361178078 -0.221583253915 -504.231454997360 -0.001093819282 -504.235196134997 -0.003741137637 -504.235206206305 -0.000010071308 -504.235208901476 -0.000002695171 -504.235347676395 -0.000138774919 -504.235347758719 -0.000000082324 -504.235347757656 0.000000001063 -504.235347762749 -0.000000005092 -504.235347762784 -0.000000000035 -504.235347762781 0.000000000003 -504.235347763 13 5.014391661909e+02 -2.517592685759e+03 8.382273985679e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289560. IVT= 105934 IEndB= 105934 NGot= 4160749568 MDV= 4059873329 LenX= 4059873329 LenY= 4059844664 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103194090. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.83D-15 1.00D-09 XBig12= 1.08D+02 3.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 3.76D+00 3.26D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 6.52D-03 9.70D-03. 107 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 6.91D-07 1.01D-04. 34 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 9.25D-12 2.98D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 5.77D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 468 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.422 -0.593 109.944 0.234 -1.303 101.286 193.687 0.586 182.286 0.076 -3.906 174.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.900S 2017-06-12T15:26:15.000+02:00 -13.96863 -13.96863 -9.91139 -9.91139 -9.90876 -9.90876 -9.88593 -9.88585 -9.88419 -9.88418 -9.87913 -9.87913 -0.81077 -0.81058 -0.72046 -0.68933 -0.66637 -0.64456 -0.60293 -0.55329 -0.53706 -0.53677 -0.51598 -0.50953 -0.42959 -0.42314 -0.40847 -0.40599 -0.40108 -0.38569 -0.38090 -0.37961 -0.35932 -0.34437 -0.33484 -0.33117 -0.31823 -0.31152 -0.30635 -0.30289 -0.29991 -0.29405 -0.29246 -0.28085 -0.27736 -0.27117 -0.26394 -0.15835 -0.15780 0.07377 0.07688 0.08890 0.09093 0.10095 0.10342 0.11016 0.11391 0.12808 0.13220 0.13425 0.14823 0.15341 0.15355 0.16443 0.16828 0.16997 0.17672 0.17901 0.18122 0.18635 0.18960 0.19055 0.19132 0.20237 0.20729 0.20730 0.21256 0.21262 0.23007 0.23078 0.23955 0.24343 0.24960 0.25387 0.27318 0.27984 0.28316 0.28344 0.29825 0.30073 0.30417 0.30970 0.31739 0.33003 0.33183 0.34478 0.35660 0.36567 0.37718 0.37989 0.38476 0.40974 0.41823 0.44262 0.46955 0.47525 0.47862 0.48626 0.50264 0.50818 0.53084 0.54142 0.55921 0.61606 0.63512 0.67106 0.75405 0.77810 0.79069 0.80877 0.84789 0.86921 0.88380 0.89416 0.94327 0.94627 0.95911 0.97414 0.98206 0.98874 1.00615 1.01109 1.01640 1.01641 1.04052 1.06419 1.08162 1.08416 1.09817 1.10119 1.10537 1.13643 1.13684 1.14807 1.15981 1.17321 1.17985 1.18323 1.21827 1.23509 1.26580 1.26969 1.34868 1.45684 1.55061 1.58515 22.48949 22.53393 22.55376 22.57942 22.61218 22.63307 22.63857 22.65683 22.68292 22.69030 31.52013 31.52236 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N 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 H H H -0.278032 -0.278058 -0.366673 -0.366647 -0.391331 -0.391282 -0.375091 -0.375125 -0.321331 -0.321340 -0.690132 -0.690158 0.190257 0.187744 0.187700 0.190267 0.216874 0.179696 0.179721 0.216850 0.176797 0.206816 0.206799 0.176839 0.236641 0.236652 0.175866 0.208474 0.208462 0.175882 0.231860 0.201357 0.210201 0.201372 0.231863 0.210210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.041390 -0.041406 0.011328 0.011320 0.005239 0.005289 0.008521 0.008513 0.063008 0.063004 -0.046713 -0.046713 0.00000 5.73569717e-04 5.39861204e-04 -3.15592415e-04 1.70422453e+02 -5.93191100e-01 1.09944121e+02 2.33663865e-01 -1.30330057e+00 1.01286134e+02 -5.0520 -0.0016 0.0010 0.0012 5.0927 22.4369 30.7034 35.4939 47.8596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4390 35.4926 47.8543 53.4768 88.7505 92.7125 93.2771 122.9956 138.3812 145.6752 156.9318 176.0199 186.4349 245.5158 246.1120 268.9182 349.2431 391.5788 450.3010 493.3720 499.3526 666.8325 671.7113 729.0434 751.1269 797.1487 810.1009 813.5074 878.3609 901.4461 907.7520 980.6655 996.5938 1005.9435 1030.7855 1053.1710 1061.1149 1076.8780 1080.1149 1101.9731 1102.4379 1112.3614 1125.5341 1152.9522 1153.5673 1189.1945 1195.1892 1226.7320 1227.9473 1254.7597 1257.2138 1274.5359 1274.9058 1280.7999 1287.6100 1293.0078 1314.6965 1334.7072 1348.3339 1357.4939 1383.8803 1384.6943 1392.9619 1393.3672 1444.7526 1445.0671 1464.1921 1465.2871 1470.5497 1471.2272 1471.4057 1479.2895 1480.3413 1483.1099 1490.5646 1492.2266 1501.0786 1501.2562 2835.4185 2835.6080 2848.2184 2848.3882 2952.5350 2952.6925 2956.3390 2964.3291 2978.1613 2978.2068 2989.8378 2990.2394 2991.0053 2996.7315 2996.7738 3011.6752 3035.7506 3047.0937 3070.1390 3070.1464 3092.4887 3092.5111 3415.4832 3415.5418 3.5933 3.6210 1.5591 3.2752 1.5637 3.4505 3.2224 1.6260 2.7569 1.8684 2.4400 3.0664 4.4001 1.1628 1.1450 3.1037 3.2993 3.3523 2.9530 3.0499 2.8942 1.3643 1.3536 1.0677 1.0961 1.1399 1.0958 1.1176 1.3017 1.7360 1.5250 1.1871 4.5777 3.5789 3.3610 3.0049 2.2847 2.4238 2.0552 1.3071 1.5442 1.9453 2.6234 3.3512 3.3381 2.0911 1.5281 1.3854 1.4008 1.2209 1.2047 1.1933 1.0772 1.2300 1.0929 1.1249 1.2726 1.3199 1.4432 1.6615 1.3294 1.3277 1.3534 1.3746 1.1829 1.1846 1.0757 1.0649 1.0758 1.0568 1.0655 1.0648 1.0508 1.0782 1.0899 1.0939 1.0858 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