Gaussian 09 GINC-KIMIK2133 CBGUSER 000039055 EM64L-G09RevD.01 8-May-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 206.1778999999999 0 1 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4980.inp" -scrdir="/scratch/" chk=000039055.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039055 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 6 20 3 4 7 18 8 19 5 9 6 10 21 22 11 12 23 24 25 13 26 14 27 15 28 16 29 14 30 31 17 32 17 33 34 1.4692 1.4635 1.0198 1.5595 1.5285 1.5263 1.1012 1.5336 1.0992 1.407 1.4059 1.5052 1.4028 1.097 1.0962 1.3899 1.3899 1.0965 1.0957 1.0937 1.3953 1.0873 1.3933 1.0872 1.3949 1.0861 1.3949 1.0864 1.3911 1.0861 1.086 1.3948 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 3 3 4 4 7 1 1 1 2 2 8 2 2 5 4 4 6 1 1 1 5 5 21 2 2 11 3 3 3 23 23 24 4 4 13 5 5 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 20 20 4 7 18 7 18 18 2 8 19 8 19 19 5 9 9 6 10 10 5 21 22 21 22 22 11 12 12 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 16 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 110.2705 109.8032 108.9237 113.123 110.2655 107.9922 112.8237 104.1747 108.0552 110.3605 108.0483 108.7537 111.5913 110.4044 107.5794 120.3439 120.7682 118.7967 120.5978 119.8698 119.5093 112.6575 110.4274 107.5571 109.2274 109.282 107.5439 119.6488 119.6465 120.7048 110.8525 111.6769 111.5641 107.7175 106.3346 108.4669 120.8105 120.7157 118.4725 120.5195 120.2738 119.2047 119.6504 122.1058 118.2195 119.6524 121.1427 119.2035 120.0281 119.9416 120.0301 119.8979 120.0282 120.0719 119.9984 120.0191 119.9812 119.9932 120.0109 119.9958 120.0008 120.0082 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 6 6 6 20 20 20 3 3 3 20 20 20 4 4 4 7 7 7 18 18 18 3 3 7 7 18 18 3 3 4 4 18 18 1 1 1 2 2 2 19 19 19 2 2 9 9 2 2 5 5 4 4 4 10 10 10 4 4 6 6 2 2 12 12 2 2 11 11 4 4 26 26 5 5 27 27 7 7 28 28 7 7 29 29 9 9 30 30 11 11 32 32 12 12 33 33 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 2 8 19 2 8 19 5 21 22 5 21 22 1 8 19 1 8 19 1 8 19 5 9 5 9 5 9 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 6 10 6 10 13 26 13 26 1 21 22 1 21 22 14 27 14 27 15 28 15 28 16 29 16 29 14 30 14 30 13 31 13 31 17 32 17 32 17 33 17 33 10 31 10 31 16 34 16 34 15 34 15 34 -65.1133 172.6277 56.1338 174.8576 52.5986 -63.8953 56.551 -65.8796 177.0413 177.1092 54.6786 -62.4005 40.7552 160.9056 -79.5052 168.1481 -71.7015 47.8877 -73.9937 46.1568 165.7459 -9.9736 173.5391 -136.012 47.5007 107.0443 -69.443 -90.021 90.0116 37.5374 -142.43 152.1595 -27.8078 -52.7872 67.3348 -171.091 -174.2874 -54.1654 67.4088 64.4672 -175.4109 -53.8367 1.8303 -179.9286 178.3862 -3.3727 179.2429 -0.3301 2.7021 -176.8709 -24.5889 98.5139 -144.0839 157.1637 -79.7335 37.6687 2.0404 -178.4772 -179.6992 -0.2168 -179.97 1.8538 -0.003 -178.1792 179.9819 0.4311 0.0149 -179.5359 -0.6484 179.4982 178.9341 -0.9193 0.0496 179.5363 -179.4382 0.0485 -0.0068 -179.5948 178.2399 -1.348 -0.0171 -179.9269 179.5425 -0.3673 -0.7501 179.7635 179.1032 -0.3833 0.0046 -179.9143 179.5927 -0.3262 0.0074 179.9263 179.9172 -0.1639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8680 LenP2D= 29183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.54D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00290 0.00468 0.00760 0.01177 0.01298 0.01515 0.01721 0.01817 0.02087 0.02096 0.02114 0.02156 0.02158 0.02159 0.02171 0.02174 0.02178 0.02180 0.02187 0.02198 0.02220 0.02276 0.03332 0.04027 0.04731 0.04869 0.05464 0.05559 0.05586 0.06012 0.06647 0.06897 0.08981 0.09719 0.11357 0.13815 0.15633 0.15962 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16021 0.16034 0.16066 0.16559 0.18157 0.19867 0.22000 0.22001 0.22021 0.22595 0.23450 0.23574 0.24684 0.24929 0.27437 0.29087 0.30003 0.30884 0.31301 0.32497 0.33639 0.33673 0.33970 0.34092 0.34140 0.34152 0.34729 0.35099 0.35160 0.35178 0.35193 0.35267 0.35272 0.35275 0.35279 0.35283 0.35402 0.40363 0.41633 0.42281 0.42843 0.44135 0.44549 0.45831 0.45998 0.46378 0.46535 0.46857 0.47124 0.49566 RFO step: Lambda=-8.46988946D-08. 1 2 0.00112112 0.00000068 0.00000160 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D94 D95 D96 2.79295 2.78178 1.94180 2.95656 2.90993 2.88909 2.09749 2.90517 2.11931 2.68624 2.68334 2.87954 2.67757 2.12082 2.09091 2.68443 2.67834 2.09190 2.08977 2.08350 2.66411 2.07142 2.66447 2.07473 2.66749 2.07236 2.67277 2.07380 2.67340 2.07080 2.07079 2.67474 2.07151 2.67088 2.07127 2.07094 1.98223 1.96285 1.97121 1.93793 1.93729 1.84403 1.97714 1.87085 1.88974 1.88401 1.91073 1.94342 1.95832 1.87408 1.89368 2.12097 2.09044 2.07104 2.11189 2.08865 2.08256 1.93354 1.96700 1.90198 1.88543 1.91074 1.86338 2.10892 2.10847 2.06530 1.93395 1.92275 1.93772 1.88794 1.88335 1.89674 2.11924 2.07587 2.08804 2.11534 2.07889 2.08892 2.10957 2.08303 2.09037 2.11272 2.08058 2.08988 2.08923 2.09492 2.09904 2.08279 2.09858 2.10179 2.09859 2.09184 2.09274 2.09536 2.09232 2.09550 2.08481 2.09909 2.09927 -1.19872 2.94813 0.85420 2.81837 0.68203 -1.41190 0.92074 -1.19407 3.02397 -3.10056 1.06781 -0.99733 0.82357 2.93041 -1.27352 3.03937 -1.13698 0.94228 -1.19910 0.90774 2.98700 -0.29677 2.88662 -2.49051 0.69287 1.70926 -1.39053 -1.22312 1.88404 0.97097 -2.20506 3.04351 -0.13252 -1.08388 1.00470 3.10671 3.10798 -1.08663 1.01538 1.04026 3.12884 -1.05234 0.04048 -3.11538 3.14073 -0.01513 3.10968 -0.04080 0.00869 3.14140 -0.32028 1.84202 -2.41830 2.83553 -1.28536 0.73751 0.01161 -3.14030 3.13917 -0.01274 3.10326 -0.06028 -0.00474 3.11491 -3.10655 0.03760 0.00145 -3.13759 0.00165 -3.13999 -3.13099 0.01055 -0.00115 3.13398 -3.13236 0.00276 0.00354 3.14025 -3.11602 0.02069 0.00306 -3.13728 -3.14111 0.00174 -0.00548 -3.14059 3.13617 0.00105 0.00104 3.13754 -3.13567 0.00083 -0.00429 -3.14080 3.13604 -0.00046 0.00002 0.00003 0.00002 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00012 0.00010 -0.00010 -0.00019 0.00011 -0.00004 0.00010 0.00005 -0.00007 -0.00004 0.00006 0.00000 0.00004 0.00003 -0.00008 0.00006 0.00007 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00005 -0.00006 0.00004 0.00003 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00007 -0.00022 -0.00012 0.00002 -0.00031 0.00039 0.00006 0.00013 -0.00025 0.00006 0.00012 0.00008 0.00005 -0.00027 -0.00005 0.00005 -0.00012 0.00008 -0.00002 -0.00006 0.00008 0.00002 -0.00003 0.00002 0.00006 0.00001 -0.00007 0.00008 -0.00004 -0.00004 -0.00008 -0.00001 -0.00006 -0.00005 0.00002 0.00019 -0.00002 -0.00005 0.00007 0.00002 -0.00005 0.00003 0.00003 -0.00015 0.00011 0.00003 -0.00007 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00007 -0.00010 -0.00017 0.00047 0.00029 0.00023 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0.00010 0.00013 0.00024 -0.00007 0.00004 0.00083 0.00087 0.00095 0.00053 0.00057 0.00066 -0.00015 0.00003 0.00014 0.00032 -0.00004 -0.00018 -0.00003 -0.00018 0.00001 0.00028 0.00001 0.00027 0.00008 0.00009 -0.00003 -0.00002 0.00017 0.00011 -0.00002 -0.00008 -0.00001 0.00018 0.00015 0.00033 0.00005 0.00022 -0.00022 -0.00005 -0.00013 -0.00007 -0.00014 -0.00008 0.00007 0.00027 -0.00012 0.00009 -0.00009 -0.00030 -0.00026 -0.00047 0.00000 0.00010 0.00007 -0.00006 -0.00027 0.00010 -0.00002 0.00001 0.00010 -0.00007 0.00007 -0.00001 0.00004 -0.00001 0.00003 -0.00006 0.00010 0.00003 -0.00004 -0.00005 -0.00007 0.00002 -0.00007 0.00001 -0.00003 0.00004 -0.00012 0.00004 0.00005 0.00000 -0.00001 -0.00006 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00014 -0.00022 -0.00021 -0.00038 0.00035 0.00012 0.00040 -0.00024 -0.00008 -0.00002 0.00026 0.00014 -0.00030 0.00001 0.00009 -0.00011 0.00004 0.00008 -0.00006 -0.00001 -0.00002 -0.00001 -0.00003 0.00010 -0.00007 0.00001 0.00010 -0.00011 0.00000 -0.00026 0.00010 -0.00010 -0.00005 0.00009 0.00023 0.00002 -0.00016 0.00014 0.00004 -0.00007 0.00003 0.00001 -0.00021 0.00019 -0.00002 -0.00009 0.00011 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00025 -0.00036 -0.00052 0.00019 0.00007 -0.00009 -0.00064 -0.00076 -0.00075 -0.00103 -0.00115 -0.00114 0.00063 0.00064 0.00054 0.00033 0.00035 0.00024 0.00006 0.00007 -0.00003 -0.00025 -0.00066 0.00034 -0.00007 0.00029 -0.00012 -0.00091 -0.00124 -0.00140 -0.00174 -0.00098 -0.00132 0.00051 0.00035 0.00064 0.00053 0.00037 0.00066 0.00082 0.00066 0.00094 -0.00058 -0.00026 -0.00018 0.00014 0.00024 0.00017 -0.00016 -0.00022 0.00100 0.00105 0.00109 0.00069 0.00074 0.00078 -0.00008 0.00002 0.00023 0.00033 -0.00055 -0.00094 -0.00022 -0.00061 0.00054 0.00070 0.00022 0.00038 0.00012 0.00014 0.00018 0.00021 0.00004 0.00008 -0.00006 -0.00002 -0.00001 0.00010 0.00039 0.00050 0.00000 0.00000 -0.00016 -0.00015 -0.00005 -0.00010 -0.00008 -0.00012 0.00023 0.00021 0.00012 0.00010 -0.00023 -0.00021 -0.00023 -0.00021 2.79295 2.78188 1.94187 2.95651 2.90966 2.88919 2.09747 2.90518 2.11941 2.68616 2.68341 2.87953 2.67761 2.12082 2.09094 2.68437 2.67844 2.09194 2.08973 2.08345 2.66405 2.07143 2.66440 2.07474 2.66746 2.07241 2.67265 2.07384 2.67345 2.07080 2.07078 2.67467 2.07151 2.67095 2.07127 2.07093 1.98224 1.96271 1.97099 1.93772 1.93690 1.84439 1.97726 1.87126 1.88950 1.88393 1.91071 1.94367 1.95846 1.87378 1.89368 2.12106 2.09033 2.07107 2.11197 2.08859 2.08254 1.93352 1.96699 1.90195 1.88553 1.91067 1.86340 2.10902 2.10836 2.06530 1.93369 1.92285 1.93762 1.88789 1.88344 1.89696 2.11925 2.07571 2.08819 2.11537 2.07882 2.08895 2.10958 2.08282 2.09057 2.11270 2.08049 2.08999 2.08917 2.09497 2.09905 2.08281 2.09856 2.10180 2.09859 2.09177 2.09282 2.09536 2.09229 2.09553 2.08482 2.09909 2.09926 -1.19896 2.94777 0.85368 2.81856 0.68210 -1.41198 0.92010 -1.19483 3.02322 -3.10160 1.06666 -0.99847 0.82420 2.93105 -1.27298 3.03970 -1.13663 0.94253 -1.19904 0.90781 2.98697 -0.29702 2.88596 -2.49018 0.69280 1.70955 -1.39065 -1.22403 1.88280 0.96957 -2.20679 3.04252 -0.13384 -1.08336 1.00506 3.10735 3.10851 -1.08626 1.01604 1.04108 3.12949 -1.05140 0.03991 -3.11564 3.14055 -0.01499 3.10992 -0.04063 0.00854 3.14117 -0.31928 1.84307 -2.41721 2.83622 -1.28462 0.73829 0.01153 -3.14028 3.13940 -0.01241 3.10271 -0.06122 -0.00496 3.11430 -3.10601 0.03830 0.00167 -3.13721 0.00177 -3.13985 -3.13080 0.01076 -0.00111 3.13405 -3.13243 0.00274 0.00353 3.14035 -3.11563 0.02119 0.00305 -3.13728 -3.14127 0.00158 -0.00553 -3.14069 3.13609 0.00093 0.00127 3.13775 -3.13555 0.00094 -0.00452 -3.14101 3.13581 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.005494 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790729e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 6 20 3 4 7 18 8 19 5 9 6 10 21 22 11 12 23 24 25 13 26 14 27 15 28 16 29 14 30 31 17 32 17 33 34 1.478 1.4721 1.0276 1.5645 1.5399 1.5288 1.1099 1.5374 1.1215 1.4215 1.42 1.5238 1.4169 1.1223 1.1065 1.4205 1.4173 1.107 1.1059 1.1025 1.4098 1.0961 1.41 1.0979 1.4116 1.0966 1.4144 1.0974 1.4147 1.0958 1.0958 1.4154 1.0962 1.4134 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 6 3 3 3 4 4 7 1 1 1 2 2 8 2 2 5 4 4 6 1 1 1 5 5 21 2 2 11 3 3 3 23 23 24 4 4 13 5 5 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 20 20 4 7 18 7 18 18 2 8 19 8 19 19 5 9 9 6 10 10 5 21 22 21 22 22 11 12 12 23 24 25 24 25 25 13 26 26 14 27 27 15 28 28 16 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 113.5734 112.4632 112.9419 111.035 110.9984 105.6554 113.2816 107.192 108.2742 107.9457 109.4767 111.3496 112.2035 107.3771 108.4998 121.5226 119.7736 118.6616 121.0022 119.671 119.3219 110.7836 112.7008 108.9754 108.0272 109.4771 106.7639 120.8323 120.8065 118.3328 110.807 110.1653 111.0233 108.1712 107.9079 108.6751 121.4235 118.9385 119.6361 121.1998 119.1114 119.6862 120.8696 119.349 119.7694 121.0501 119.2084 119.7414 119.7039 120.0298 120.2663 119.3349 120.2401 120.424 120.2405 119.8537 119.9053 120.0552 119.8814 120.0634 119.451 120.2693 120.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 6 6 6 20 20 20 3 3 3 20 20 20 4 4 4 7 7 7 18 18 18 3 3 7 7 18 18 3 3 4 4 18 18 1 1 1 2 2 2 19 19 19 2 2 9 9 2 2 5 5 4 4 4 10 10 10 4 4 6 6 2 2 12 12 2 2 11 11 4 4 26 26 5 5 27 27 7 7 28 28 7 7 29 29 9 9 30 30 11 11 32 32 12 12 33 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 2 8 19 2 8 19 5 21 22 5 21 22 1 8 19 1 8 19 1 8 19 5 9 5 9 5 9 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 6 10 6 10 13 26 13 26 1 21 22 1 21 22 14 27 14 27 15 28 15 28 16 29 16 29 14 30 14 30 13 31 13 31 17 32 17 32 17 33 17 33 10 31 10 31 16 34 16 34 15 34 15 -68.6814 168.9154 48.9421 161.4809 39.0776 -80.8957 52.7542 -68.4154 173.2607 -177.6491 61.1813 -57.1426 47.187 167.9 -72.9672 174.143 -65.144 53.9887 -68.7034 52.0096 171.1423 -17.0036 165.3911 -142.696 39.6988 97.9335 -79.6718 -70.0795 107.9476 55.6324 -126.3405 174.3801 -7.5928 -62.1015 57.5652 178.0014 178.074 -62.2592 58.1769 59.6023 179.2691 -60.2948 2.3195 -178.4981 179.9506 -0.867 178.1718 -2.3376 0.4982 179.9888 -18.3508 105.5397 -138.5585 162.4639 -73.6455 42.2562 0.6651 -179.926 179.8614 -0.7297 177.8035 -3.4538 -0.2714 178.4713 -177.9925 2.1542 0.0829 -179.7705 0.0948 -179.9083 -179.3923 0.6046 -0.0658 179.5636 -179.4713 0.1581 0.2028 179.9231 -178.5347 1.1856 0.1751 -179.753 -179.9724 0.0996 -0.314 -179.9427 179.6891 0.0604 0.0594 179.768 -179.6608 0.0478 -0.2459 -179.9544 179.6821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486934 0.000000 1.469211 1.559467 0.000000 2.841396 1.528497 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15939 0.83088 0.83805 0.79251 0.92282 0.92707 1.19369 0.09277 0.11778 0.41373 1.17425 0.81386 0.72032 0.64998 0.86671 0.87260 0.91620 0.03880 0.06020 0.17328 1.17436 0.81404 0.73093 0.57114 0.80594 0.86935 0.91804 -0.00780 0.08286 0.18392 1.17435 0.81377 0.74989 0.42703 0.89213 0.90306 0.80436 -0.06205 -0.05005 0.12322 1.17433 0.81377 0.75452 0.40888 0.90973 0.89825 0.80070 -0.08182 -0.06706 0.14069 1.17423 0.81411 0.73071 0.66221 0.90133 0.86925 0.90818 0.19437 0.15046 0.19461 1.17435 0.81388 0.75567 0.37691 0.90680 0.83059 0.87072 -0.12252 0.03450 -0.12181 1.17421 0.81424 0.72585 0.70055 0.91758 0.89088 0.91991 0.22367 0.17993 0.22162 1.17434 0.81397 0.75210 0.52819 0.92141 0.90973 0.80547 0.14897 0.07241 0.24350 1.17434 0.81399 0.75080 0.54149 0.91388 0.91566 0.80835 0.17929 0.07684 0.23456 1.17433 0.81396 0.75228 0.53286 0.93697 0.82970 0.87640 0.14360 0.15326 0.18413 1.17433 0.81400 0.75193 0.53219 0.92286 0.84024 0.88188 0.06561 0.22864 0.24239 1.17436 0.81411 0.75366 0.51541 0.90139 0.92693 0.80351 -0.00801 0.17243 0.20246 1.17437 0.81411 0.75421 0.51963 0.91476 0.91538 0.80067 0.11535 0.06679 0.18032 1.17438 0.81409 0.75529 0.51482 0.91668 0.83326 0.87656 -0.02800 0.21388 0.17699 1.17437 0.81409 0.75442 0.51699 0.93181 0.82547 0.86991 0.13170 0.12995 0.10174 1.17438 0.81413 0.75464 0.52227 0.93066 0.83165 0.86499 0.11779 0.16906 0.07329 0.51455 0.24302 0.52363 0.24753 0.51418 0.22918 0.52021 0.26985 0.51956 0.24352 0.51555 0.27559 0.51282 0.25919 0.51515 0.23912 0.52030 0.22090 0.52137 0.24197 0.51965 0.21300 0.52163 0.22618 0.52117 0.24750 0.52116 0.24882 0.52125 0.24840 0.52134 0.24838 0.52080 0.24726 -0.3834 0.6221 1.2570 1.4540 -93.8780 -94.3594 -99.7626 0.3644 6.0176 2.4485 2.1220 1.6406 -3.7626 0.3644 6.0176 2.4485 -0.6253 -9.6169 -1.6316 11.6796 -18.4500 8.6049 -8.7568 -5.8813 10.6467 19.0453 -3113.8283 -1627.0279 -415.1680 39.5278 63.0507 -8.9684 58.7715 -12.4561 -15.1565 -813.7670 -647.1934 -350.2030 -19.2253 -9.8471 13.7168 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 0 206.1778999999999 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461123 0.000000 1.477965 1.564547 0.000000 2.813259 1.539867 2.559003 0.000000 2.465921 2.584708 2.882448 1.421495 0.000000 1.472057 3.011922 2.468100 2.563966 1.523789 0.000000 3.821062 1.528839 2.549396 2.563111 3.805841 4.353848 0.000000 2.462316 2.574711 1.537350 3.920787 4.366115 3.796281 3.099906 0.000000 4.221795 2.561064 3.874480 1.419961 2.444012 3.853609 2.990992 5.123376 0.000000 3.764350 3.878494 4.291325 2.454045 1.416908 2.538546 4.950822 5.782101 2.804057 0.000000 4.507786 2.565436 3.216492 3.122816 4.182047 4.761709 1.420538 3.908807 3.382756 5.159019 0.000000 4.811065 2.562339 3.554910 3.704332 5.022373 5.554012 1.417314 3.579821 3.894849 6.149953 2.436749 0.000000 5.092230 3.869398 5.015056 2.468026 2.837132 4.360601 4.363732 6.373661 1.409788 2.438007 4.546089 5.275100 0.000000 4.911086 4.390408 5.185992 2.851160 2.462821 3.846657 5.187684 6.654526 2.442424 1.409976 5.322416 6.267186 1.414703 0.000000 5.856027 3.865939 4.490307 4.465375 5.566563 6.161530 2.463362 4.899272 4.480956 6.461378 1.411575 2.817679 5.563839 6.472282 0.000000 6.097150 3.867379 4.743563 4.892998 6.226637 6.797280 2.465182 4.645517 4.880922 7.280729 2.821269 1.414370 6.175530 7.271796 2.442991 0.000000 6.543312 4.381630 5.129639 5.207003 6.459468 7.059327 2.853282 5.216976 5.132375 7.419919 2.451202 2.449575 6.306763 7.366704 1.415410 1.413369 0.000000 2.721679 1.109945 2.148723 2.147915 3.124963 3.493172 2.152561 2.696967 2.965710 4.356060 3.455903 2.612173 4.247034 4.817096 4.615387 4.024551 4.847351 0.000000 2.156151 2.180279 1.121490 2.885025 3.093069 2.680587 2.715856 2.171478 4.113543 4.389401 2.847546 3.904391 5.164446 5.279543 4.072370 4.876309 4.948444 3.063331 0.000000 1.027558 3.366380 2.097811 3.836504 3.382743 2.098109 4.616032 2.558337 5.248069 4.584693 5.258703 5.523758 6.092433 5.819144 6.546999 6.766615 7.213133 3.548699 2.621475 0.000000 2.168323 3.604478 2.847156 3.177614 2.154050 1.122290 4.712510 4.155987 4.396382 2.915775 4.808162 6.019041 4.821297 4.218937 6.144152 7.137307 7.194842 4.301224 2.605080 2.517768 0.000000 2.109606 3.924915 3.408154 3.371693 2.161139 1.106461 5.351952 4.569897 4.538652 2.719775 5.840582 6.479537 4.832778 4.089287 7.246408 7.775115 8.111810 4.196759 3.730401 2.428864 1.788886 0.000000 2.745124 3.539033 2.190415 4.736737 4.930596 4.054148 4.081547 1.106988 6.025140 6.313985 4.682343 4.613341 7.200716 7.327017 5.623405 5.571115 6.020537 3.731708 2.513147 2.425459 4.226884 4.730857 0.000000 2.698560 2.841680 2.181401 4.175518 4.651673 4.130430 3.529907 1.105858 5.316315 6.041230 4.606031 3.733212 6.565655 6.877810 5.590607 4.899664 5.719951 2.507101 3.096703 2.774398 4.720940 4.728041 1.792172 0.000000 3.427950 2.820716 2.189791 4.294445 4.987513 4.636221 2.756723 1.102540 5.313978 6.388244 3.462880 2.983651 6.647378 7.110679 4.198582 3.817468 4.354940 3.018439 2.518687 3.618936 4.905523 5.510760 1.786502 1.794249 0.000000 4.850705 2.741494 4.236407 2.173499 3.434719 4.733800 2.668699 5.264058 1.096146 3.900184 3.122806 3.253175 2.171944 3.434615 3.979407 4.082977 4.399174 3.017405 4.500446 5.862555 5.274219 5.481172 6.258842 5.415755 5.252198 0.000000 4.120995 4.756322 4.898897 3.444204 2.174089 2.722478 5.905413 6.362328 3.901936 1.097900 6.070044 7.137934 3.433484 2.174103 7.384670 8.288853 8.401587 5.215797 4.944734 4.764328 2.921142 2.545441 6.744720 6.628695 7.069033 4.998069 0.000000 4.262679 2.765561 3.164639 2.916229 3.674549 4.229230 2.178907 4.156899 3.290812 4.537554 1.096646 3.431428 4.245412 4.790585 2.175402 3.917706 3.442639 3.822800 2.532648 5.005712 4.083753 5.313821 4.783600 4.957852 3.928492 3.353778 5.358020 0.000000 4.809499 2.759106 3.745069 3.951339 5.225032 5.692433 2.175107 3.574349 4.190874 6.372958 3.431836 1.097409 5.560094 6.524976 3.915084 2.178243 3.441911 2.343882 4.363793 5.480220 6.322027 6.497568 4.645417 3.392504 3.133113 3.582797 7.340532 4.338879 0.000000 6.154524 4.736505 5.993603 3.456785 3.932912 5.456414 5.005147 7.293202 2.175912 3.434697 5.114990 5.748953 1.095821 2.182872 5.933247 6.488506 6.576531 5.047109 6.128743 7.163397 5.895635 5.906768 8.169024 7.458126 7.475010 2.500249 4.343671 4.905345 6.042624 0.000000 5.885216 5.486169 6.246661 3.946957 3.453608 4.716480 6.250975 7.726455 3.438869 2.178329 6.310146 7.311315 2.184554 1.095816 7.395565 8.268840 8.311676 5.888457 6.300456 6.745085 5.004478 4.801633 8.365774 7.942691 8.199007 4.344084 2.505601 5.730916 7.568961 2.521933 0.000000 6.548264 4.740072 5.230278 5.157752 6.120347 6.705746 3.453142 5.712935 5.121415 6.891333 2.175937 3.913861 6.032982 6.864134 1.096196 3.437366 2.179943 5.585583 4.622912 7.205624 6.525024 7.799251 6.318962 6.501868 5.031553 4.704230 7.754351 2.501821 5.011266 6.345183 7.705355 0.000000 6.926141 4.739906 5.611635 5.804933 7.160646 7.719187 3.453905 5.320184 5.733281 8.215010 3.917313 2.178646 7.010643 8.163016 3.438641 1.096070 2.179702 4.700293 5.843636 7.555338 8.124435 8.655165 6.233830 5.417696 4.456979 4.858141 9.235828 5.013713 2.504850 7.246577 9.147438 4.346462 0.000000 7.614752 5.477487 6.185198 6.270966 7.517230 8.125343 3.949173 6.190263 6.110538 8.432230 3.444846 3.444316 7.214492 8.311770 2.183600 2.181866 1.095892 5.922085 5.949113 8.256256 8.212554 9.186961 6.936404 6.696195 5.260344 5.326046 9.413756 4.347944 4.348681 7.385589 9.214969 2.514341 2.515016 0.000000 0.7291754 0.3685108 0.2750204 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= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8663 LenP2D= 29014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.429487249396 -673.536883062595 -0.107395813199 -673.707380766908 -0.170497704313 -673.708363225685 -0.000982458777 -673.712429203106 -0.004065977421 -673.712587264980 -0.000158061874 -673.712609286876 -0.000022021896 -673.712682735481 -0.000073448605 -673.712682572655 0.000000162826 -673.712683184227 -0.000000611572 -673.712683373168 -0.000000188942 -673.712683380227 -0.000000007059 -673.712683380700 -0.000000000472 -673.712683380760 -0.000000000060 -673.712683380748 0.000000000012 -673.712683381 15 6.710197368341e+02 -3.873929465945e+03 1.374590027724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50853069e-01 2.44759959e-01 4.94548555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002422704 -0.006777100 -0.008452353 0.002384851 -0.001826116 0.001351845 -0.005151923 0.008314718 -0.013910606 -0.003368284 0.008549374 0.000619064 -0.000648728 0.003699360 0.004192790 0.009045981 0.004138348 -0.005474169 0.029774314 0.011350754 -0.009338157 -0.003953508 -0.000623563 0.001979659 -0.004674874 -0.002050896 -0.003492906 0.004175617 0.002873976 0.001675594 -0.002861085 -0.006359017 0.015868493 -0.009756379 0.002296851 -0.007908177 -0.005558051 -0.009491553 -0.006473427 0.012973982 -0.005303885 0.004752613 -0.000693558 -0.005951022 0.008954129 -0.010224078 0.002364183 -0.006086726 -0.012468916 -0.006125566 0.002767877 -0.002858452 0.006910866 -0.004388980 -0.006281636 -0.008712578 0.011774871 -0.000128270 0.010878168 -0.001125318 -0.000092175 -0.002726415 0.015632783 0.007086120 0.000664091 0.001173680 0.002587030 0.006164235 0.003317298 0.002586388 -0.000210132 -0.005484333 -0.005962772 -0.002979904 0.000583916 -0.006872349 -0.000040010 -0.001153968 0.005150823 0.004030303 0.002741652 0.007598080 -0.000162411 -0.000459245 0.002850098 0.003838465 -0.005022278 -0.000363068 -0.006144290 -0.002714535 0.005554404 -0.004056433 0.001016670 -0.000492601 -0.004362885 0.005339789 -0.005767335 0.001058330 -0.003670581 -0.006012349 -0.003228247 0.001413035 0.029774314 0.006642029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.724595963822 -673.724608046398 -0.000012082576 -673.724607735316 0.000000311082 -673.724608212908 -0.000000477592 -673.724608216678 -0.000000003770 -673.724608220135 -0.000000003456 -673.724608220269 -0.000000000135 -673.724608220276 -0.000000000007 -673.724608220287 -0.000000000011 -673.724608220 9 6.701001270468e+02 -3.847002731658e+03 1.361714103707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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09:58:44 2017 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.288714 -0.286209 -0.142774 0.224290 0.248007 -0.599447 0.480910 -0.768426 -0.370086 -0.409189 -0.397492 -0.454063 -0.256270 -0.255583 -0.247938 -0.250458 -0.252849 0.242437 0.228836 0.256641 0.209935 0.236925 0.208865 0.227986 0.245734 0.258797 0.236660 0.267357 0.252194 0.231327 0.230020 0.230350 0.230289 0.231937 0.00000 -9.90624 -9.90549 -9.90394 -9.90343 -9.90307 -9.90107 -9.89957 -9.89803 -9.89702 -9.89626 -9.89312 -9.88174 -0.83353 -0.77680 -0.76652 -0.72034 -0.68870 -0.67083 -0.66572 -0.66179 -0.61091 -0.58844 -0.55078 -0.54210 -0.53255 -0.51886 -0.48898 -0.46126 -0.44527 -0.43514 -0.42202 -0.40215 -0.40048 -0.39661 -0.38462 -0.38189 -0.36999 -0.36932 -0.35801 -0.34722 -0.34385 -0.32742 -0.31989 -0.31526 -0.31274 -0.30072 -0.29839 -0.29042 -0.27885 -0.27453 -0.22453 -0.22065 -0.21236 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-0.03047 0.01304 0.03231 0.01087 -0.04307 -0.04360 0.01156 0.00109 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.15933 0.83102 0.82898 0.77832 0.90346 0.92813 1.21967 0.08690 0.13444 0.46353 1.17428 0.81387 0.72015 0.65437 0.85825 0.87243 0.91098 0.04043 0.06205 0.20309 1.17439 0.81409 0.73010 0.56943 0.80114 0.86810 0.90518 -0.01464 0.07419 0.19247 1.17439 0.81381 0.74965 0.44741 0.88722 0.90172 0.79110 -0.07567 -0.07120 0.13900 1.17438 0.81381 0.75303 0.43558 0.90719 0.89155 0.78808 -0.08449 -0.06909 0.15703 1.17429 0.81416 0.72866 0.67756 0.87605 0.86178 0.91146 0.16144 0.14585 0.20518 1.17441 0.81392 0.75388 0.41663 0.88933 0.79617 0.89218 -0.09830 0.10969 -0.24551 1.17423 0.81427 0.72358 0.71023 0.90979 0.88803 0.91845 0.21455 0.18600 0.21580 1.17438 0.81399 0.75191 0.55183 0.92550 0.90644 0.78448 0.14331 0.06933 0.24532 1.17437 0.81403 0.74989 0.55326 0.91364 0.91001 0.79487 0.16845 0.05756 0.24189 1.17438 0.81400 0.75136 0.54809 0.91619 0.79846 0.90046 0.12365 0.18998 0.16610 1.17439 0.81403 0.75146 0.55997 0.90077 0.80442 0.90751 0.09086 0.23131 0.22450 1.17440 0.81414 0.75333 0.53111 0.89856 0.92377 0.78607 -0.01353 0.16359 0.22034 1.17441 0.81415 0.75379 0.53508 0.91291 0.90937 0.78380 0.10573 0.06527 0.20248 1.17441 0.81413 0.75461 0.53213 0.89815 0.79730 0.90909 -0.00085 0.21876 0.14202 1.17442 0.81414 0.75437 0.52666 0.90896 0.79322 0.90156 0.11391 0.17744 0.06608 1.17442 0.81417 0.75421 0.53985 0.91367 0.80016 0.88897 0.13208 0.21167 0.01993 0.51114 0.24427 0.51537 0.27288 0.50611 0.22787 0.51000 0.28959 0.51469 0.25406 0.51104 0.28077 0.50821 0.27066 0.50948 0.24459 0.51572 0.23456 0.51671 0.25652 0.51559 0.24044 0.51650 0.24700 0.51647 0.25819 0.51646 0.25856 0.51633 0.26007 0.51635 0.25949 0.51602 0.25713 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.333795 -0.309895 -0.114477 0.242556 0.232937 -0.556426 0.497603 -0.754912 -0.366495 -0.377947 -0.382673 -0.459241 -0.251781 -0.256981 -0.239751 -0.230751 -0.249132 0.244589 0.211750 0.266022 0.200410 0.231253 0.208194 0.221127 0.245939 0.249720 0.226769 0.243969 0.236504 0.225337 0.224974 0.223596 0.224158 0.226850 0.00000 -6.65349281e-02 3.43921476e-01 4.18379164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1691 0.8742 1.0634 1.3869 -93.0638 -94.7260 -99.4741 2.6729 5.1520 2.2840 2.6908 1.0286 -3.7194 2.6729 5.1520 2.2840 7.0125 -3.9268 2.9172 17.7987 -21.7207 7.2667 -15.4668 -5.8190 7.3570 14.8110 -3242.7020 -1586.2323 -437.3983 56.6203 59.7155 -28.6774 8.4954 -4.7640 -65.1383 -828.3888 -664.3215 -361.4509 -27.0354 -12.4013 11.9599 0 -673.7246082 3.604E-9 2.789E-5 2.0005437,0.7647697,-2.7653134,1.9872463,3.8303609,1.6981179 C01 [X(C16H17N1)] -0.0665349 0.3439215 0.4183792 @ -0.000018159 -0.000008107 -0.000077136 0.000101879 -0.000038685 -0.000043419 -0.000029563 0.000019492 0.000023126 0.000000006 0.000105020 0.000013006 -0.000042317 0.000013924 0.000012983 0.000033851 -0.000025464 0.000041304 0.000018764 -0.000007383 0.000062475 -0.000038396 -0.000002808 -0.000030446 0.000030670 -0.000059888 0.000000248 0.000006656 -0.000045861 -0.000017893 -0.000046864 0.000002511 0.000007691 -0.000082550 -0.000016368 -0.000017388 -0.000039280 0.000004593 -0.000005610 0.000014438 0.000040124 0.000014036 -0.000015361 -0.000004357 -0.000030705 0.000042860 0.000026293 -0.000019620 0.000021319 -0.000015586 0.000036132 -0.000034111 -0.000012989 0.000000858 -0.000014475 -0.000028529 0.000013129 -0.000003288 0.000019272 0.000023258 -0.000000143 0.000015751 -0.000008368 -0.000001035 0.000001609 -0.000014894 0.000015101 -0.000002205 0.000002153 0.000003435 0.000005028 0.000009141 0.000017499 -0.000006879 0.000005642 -0.000013235 0.000014423 0.000007259 -0.000001726 0.000009746 0.000004655 0.000032492 -0.000009184 -0.000016409 0.000016267 -0.000007757 -0.000008705 0.000008545 0.000004631 0.000000022 -0.000000405 0.000005831 0.000004867 0.000008561 0.000005203 0.000005286 0.000005985 -0.000006947 -0.000000339 0.000002585 0.000005549 0.000003664 206.1778999999999 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000039055 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5949.inp" -scrdir="/scratch/" chk=000039055-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 000039055 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000044 0.013007 0.004406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.055849e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.4638939561 204 476 204 60 60 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 34 34 34 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 0 206.1778999999999 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461123 0.000000 1.477965 1.564547 0.000000 2.813259 1.539865 2.559002 0.000000 2.465921 2.584708 2.882448 1.421495 0.000000 1.472057 3.011922 2.468100 2.563967 1.523789 0.000000 3.821062 1.528839 2.549396 2.563111 3.805841 4.353848 0.000000 2.462316 2.574711 1.537350 3.920786 4.366115 3.796280 3.099906 0.000000 4.221795 2.561064 3.874479 1.419961 2.444012 3.853609 2.990991 5.123375 0.000000 3.764350 3.878493 4.291325 2.454046 1.416908 2.538547 4.950822 5.782101 2.804056 0.000000 4.507786 2.565436 3.216492 3.122816 4.182048 4.761710 1.420538 3.908808 3.382756 5.159019 0.000000 4.811065 2.562340 3.554910 3.704332 5.022374 5.554012 1.417315 3.579821 3.894849 6.149954 2.436750 0.000000 5.092230 3.869398 5.015056 2.468027 2.837132 4.360602 4.363732 6.373661 1.409788 2.438007 4.546090 5.275101 0.000000 4.911086 4.390407 5.185992 2.851160 2.462821 3.846657 5.187683 6.654526 2.442424 1.409977 5.322415 6.267186 1.414702 0.000000 5.856026 3.865939 4.490306 4.465374 5.566564 6.161530 2.463361 4.899272 4.480956 6.461378 1.411574 2.817679 5.563839 6.472282 0.000000 6.097150 3.867380 4.743563 4.892998 6.226637 6.797280 2.465182 4.645517 4.880922 7.280730 2.821269 1.414370 6.175530 7.271795 2.442990 0.000000 6.543312 4.381630 5.129638 5.207002 6.459469 7.059327 2.853282 5.216977 5.132375 7.419919 2.451201 2.449575 6.306763 7.366703 1.415409 1.413368 0.000000 2.721679 1.109946 2.148723 2.147915 3.124963 3.493172 2.152561 2.696967 2.965710 4.356060 3.455904 2.612174 4.247034 4.817096 4.615387 4.024551 4.847351 0.000000 2.156151 2.180278 1.121490 2.885024 3.093069 2.680587 2.715855 2.171478 4.113542 4.389400 2.847546 3.904391 5.164446 5.279543 4.072370 4.876308 4.948444 3.063331 0.000000 1.027558 3.366381 2.097812 3.836504 3.382743 2.098109 4.616033 2.558337 5.248069 4.584693 5.258703 5.523759 6.092434 5.819144 6.546999 6.766615 7.213133 3.548700 2.621475 0.000000 2.168323 3.604478 2.847156 3.177614 2.154051 1.122290 4.712510 4.155987 4.396382 2.915775 4.808163 6.019042 4.821298 4.218937 6.144152 7.137307 7.194842 4.301224 2.605080 2.517767 0.000000 2.109606 3.924914 3.408154 3.371692 2.161138 1.106460 5.351951 4.569896 4.538651 2.719775 5.840582 6.479537 4.832778 4.089287 7.246408 7.775114 8.111810 4.196759 3.730400 2.428864 1.788886 0.000000 2.745124 3.539033 2.190415 4.736736 4.930596 4.054147 4.081548 1.106987 6.025140 6.313985 4.682343 4.613341 7.200717 7.327017 5.623405 5.571115 6.020537 3.731709 2.513146 2.425460 4.226883 4.730857 0.000000 2.698560 2.841681 2.181401 4.175517 4.651674 4.130431 3.529908 1.105858 5.316314 6.041230 4.606032 3.733212 6.565655 6.877810 5.590606 4.899663 5.719950 2.507102 3.096703 2.774399 4.720940 4.728042 1.792172 0.000000 3.427950 2.820716 2.189791 4.294444 4.987514 4.636221 2.756724 1.102541 5.313977 6.388244 3.462880 2.983651 6.647378 7.110679 4.198581 3.817467 4.354939 3.018440 2.518688 3.618936 4.905523 5.510760 1.786503 1.794249 0.000000 4.850705 2.741494 4.236407 2.173500 3.434720 4.733800 2.668699 5.264058 1.096146 3.900184 3.122806 3.253176 2.171944 3.434615 3.979407 4.082978 4.399174 3.017405 4.500446 5.862555 5.274219 5.481171 6.258842 5.415755 5.252199 0.000000 4.120994 4.756322 4.898897 3.444204 2.174088 2.722478 5.905413 6.362327 3.901936 1.097900 6.070044 7.137934 3.433485 2.174104 7.384670 8.288853 8.401587 5.215797 4.944734 4.764327 2.921142 2.545440 6.744719 6.628696 7.069033 4.998069 0.000000 4.262679 2.765560 3.164639 2.916229 3.674550 4.229231 2.178906 4.156899 3.290812 4.537554 1.096646 3.431428 4.245412 4.790585 2.175401 3.917705 3.442638 3.822800 2.532648 5.005712 4.083754 5.313821 4.783600 4.957852 3.928492 3.353778 5.358020 0.000000 4.809499 2.759107 3.745069 3.951338 5.225032 5.692433 2.175107 3.574349 4.190874 6.372958 3.431836 1.097408 5.560094 6.524975 3.915084 2.178243 3.441912 2.343882 4.363793 5.480221 6.322027 6.497568 4.645417 3.392504 3.133114 3.582797 7.340532 4.338879 0.000000 6.154524 4.736505 5.993603 3.456786 3.932912 5.456415 5.005147 7.293202 2.175913 3.434697 5.114990 5.748954 1.095821 2.182872 5.933247 6.488507 6.576531 5.047109 6.128743 7.163397 5.895636 5.906767 8.169024 7.458127 7.475010 2.500249 4.343672 4.905345 6.042624 0.000000 5.885216 5.486169 6.246661 3.946958 3.453608 4.716481 6.250975 7.726456 3.438869 2.178329 6.310146 7.311315 2.184554 1.095816 7.395565 8.268840 8.311676 5.888457 6.300456 6.745085 5.004479 4.801632 8.365774 7.942692 8.199008 4.344084 2.505602 5.730916 7.568961 2.521933 0.000000 6.548264 4.740071 5.230277 5.157751 6.120347 6.705745 3.453142 5.712936 5.121415 6.891332 2.175936 3.913861 6.032982 6.864133 1.096196 3.437366 2.179942 5.585583 4.622912 7.205624 6.525024 7.799250 6.318961 6.501868 5.031552 4.704230 7.754351 2.501820 5.011266 6.345183 7.705355 0.000000 6.926141 4.739906 5.611635 5.804933 7.160647 7.719188 3.453905 5.320185 5.733281 8.215010 3.917314 2.178646 7.010643 8.163016 3.438641 1.096070 2.179702 4.700293 5.843636 7.555339 8.124436 8.655165 6.233830 5.417696 4.456979 4.858142 9.235829 5.013713 2.504850 7.246578 9.147438 4.346462 0.000000 7.614752 5.477487 6.185198 6.270966 7.517231 8.125343 3.949173 6.190263 6.110539 8.432230 3.444846 3.444316 7.214493 8.311770 2.183601 2.181866 1.095893 5.922086 5.949113 8.256257 8.212555 9.186961 6.936403 6.696194 5.260344 5.326047 9.413756 4.347944 4.348682 7.385590 9.214969 2.514341 2.515016 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:8,17,15,16,14,13,11,12,10,9,6,3,7,5,4,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3/rA:34NCCC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s1s5;s2;s3;s4;s5;s7;s7;s9;s10s13;s11;s12;s15s16;s2;s3;s1;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7291754 0.3685109 0.2750204 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= 9316 NPrTT= 47379 LenC2= 8663 LenP2D= 29014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.71D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 202 202 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.463649557993 -673.561270848661 -0.097621290668 -673.718955863821 -0.157685015160 -673.719836263346 -0.000880399525 -673.724290090087 -0.004453826740 -673.724486539223 -0.000196449137 -673.724505563516 -0.000019024292 -673.724608183705 -0.000102620189 -673.724607894890 0.000000288815 -673.724608462909 -0.000000568019 -673.724608555993 -0.000000093084 -673.724608567387 -0.000000011393 -673.724608567810 -0.000000000423 -673.724608567864 -0.000000000053 -673.724608567889 -0.000000000025 -673.724608568 15 6.701001633789e+02 -3.847002835294e+03 1.361714169391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 4160749568 MDV= 3941978402 LenX= 3941978402 LenY= 3941936345 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941947. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 3.60D+02 7.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 6.01D+01 1.66D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.30D-01 4.52D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 4.58D-05 5.24D-04. 61 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.34D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.22D-12 6.80D-08. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 9.27D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.581 6.322 167.180 13.371 -2.781 126.752 375.566 26.607 293.374 41.078 -11.323 256.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1777.400S Mon May 8 10:02:49 2017 -13.97863 -9.92795 -9.92306 -9.91017 -9.90676 -9.90625 -9.90548 -9.90393 -9.90343 -9.90307 -9.90105 -9.89957 -9.89804 -9.89702 -9.89626 -9.89313 -9.88174 -0.83353 -0.77680 -0.76652 -0.72034 -0.68871 -0.67083 -0.66572 -0.66179 -0.61091 -0.58845 -0.55078 -0.54210 -0.53255 -0.51886 -0.48898 -0.46126 -0.44527 -0.43514 -0.42202 -0.40215 -0.40048 -0.39661 -0.38462 -0.38189 -0.36999 -0.36931 -0.35802 -0.34721 -0.34385 -0.32742 -0.31988 -0.31526 -0.31274 -0.30072 -0.29839 -0.29042 -0.27885 -0.27453 -0.22453 -0.22065 -0.21236 -0.20429 -0.16763 -0.03848 -0.03561 -0.02964 -0.02366 0.06707 0.09033 0.09474 0.09790 0.10124 0.10873 0.11604 0.11734 0.12783 0.13247 0.14008 0.14080 0.14472 0.14931 0.15758 0.15857 0.16338 0.16975 0.17623 0.18376 0.18637 0.20580 0.20895 0.21216 0.22443 0.23080 0.23219 0.23655 0.25151 0.25305 0.26074 0.27082 0.28090 0.28619 0.28816 0.29418 0.30007 0.31040 0.32427 0.32831 0.33342 0.33705 0.34504 0.34754 0.36182 0.36727 0.36828 0.37641 0.37997 0.38518 0.39366 0.39631 0.40479 0.41629 0.42065 0.42640 0.43242 0.43394 0.43565 0.44887 0.45468 0.46733 0.47176 0.48008 0.49094 0.49485 0.51053 0.53057 0.54550 0.56041 0.57042 0.57491 0.58802 0.59718 0.61580 0.62046 0.63454 0.64178 0.65442 0.67126 0.67954 0.70250 0.71182 0.73441 0.74516 0.77782 0.79403 0.81013 0.87216 0.87765 0.88937 0.91343 0.91880 0.93393 0.94173 0.95604 0.96084 0.96576 0.99800 1.00907 1.02759 1.04805 1.06762 1.08350 1.10839 1.11004 1.11920 1.13742 1.15911 1.16031 1.18827 1.20494 1.22508 1.24835 1.26809 1.31860 1.34114 1.35721 1.39363 1.48459 1.49314 1.52626 1.57188 22.30473 22.39412 22.53699 22.56158 22.56402 22.58447 22.59351 22.63306 22.64693 22.67065 22.68454 22.69584 22.72192 22.75678 22.78427 22.80649 31.52402 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.333783 -0.309772 -0.114363 0.242378 0.232906 -0.556494 0.497690 -0.754974 -0.366425 -0.377899 -0.382706 -0.459299 -0.251755 -0.256972 -0.239734 -0.230792 -0.249111 0.244575 0.211727 0.266027 0.200416 0.231272 0.208200 0.221130 0.245930 0.249692 0.226757 0.243996 0.236475 0.225331 0.224967 0.223584 0.224180 0.226844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C C C C C C C C C C -0.067757 -0.065197 0.097363 0.242378 0.232906 -0.124806 0.497690 -0.079713 -0.116733 -0.151141 -0.138710 -0.222824 -0.026423 -0.032005 -0.016149 -0.006612 -0.022267 0.00000 -5.08567529e-02 3.73471622e-01 3.94447257e-01 2.17581418e+02 6.32167223e+00 1.67179556e+02 1.33714044e+01 -2.78083237e+00 1.26751587e+02 -6.7309 -0.0003 0.0003 0.0004 3.5400 9.6313 42.4388 47.2635 67.9322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2594 47.2332 67.9227 99.6795 155.5527 201.9925 212.1575 239.9840 248.5969 254.2768 319.7831 376.1364 395.6833 405.0565 410.3078 445.5162 468.5396 515.5210 530.2580 557.7066 601.3382 617.1054 641.4536 692.7530 708.2390 712.1041 751.1046 761.3409 786.6178 823.0694 855.7130 865.7850 871.8405 886.6461 922.8035 947.2201 952.4659 976.6488 986.2220 990.5644 994.4085 996.3107 1026.5431 1036.2498 1064.5979 1073.7635 1083.3732 1104.4005 1129.7246 1161.9900 1171.1641 1173.6098 1187.4685 1189.1599 1205.2975 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