Gaussian 09 GINC-KIMIK2131 CBGUSER 000092464 EM64L-G09RevD.01 19-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 136.1097 0 1 AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32637.inp" -scrdir="/scratch/" chk=000092464.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 000092464 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 10 26 27 11 28 29 5 7 8 12 6 7 9 13 6 10 14 11 15 16 17 9 18 19 20 21 22 23 24 25 1.4318 1.0189 1.019 1.4333 1.0191 1.0188 1.5499 1.5308 1.5406 1.0922 1.5484 1.5311 1.5383 1.0924 1.5514 1.526 1.0983 1.5216 1.1002 1.0944 1.0955 1.5353 1.0945 1.096 1.0966 1.0923 1.0953 1.0963 1.0958 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 26 11 11 28 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 16 3 3 3 9 9 18 4 4 4 8 8 20 1 1 1 5 5 22 2 2 2 6 6 24 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 26 27 27 28 29 29 7 8 12 8 12 12 7 9 13 9 13 13 6 10 14 10 14 14 5 11 15 11 15 15 4 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 110.0163 110.3771 106.2739 109.8699 110.4602 105.9901 103.1023 108.1606 114.3868 101.1898 115.5051 113.2042 100.6817 112.0497 113.847 101.0806 114.2968 113.5252 102.3718 112.4162 109.7224 112.0506 111.5285 108.6711 102.7065 115.3258 107.3504 113.3241 109.7788 108.0983 93.4452 113.7457 113.1542 113.4469 113.2102 109.2276 102.9828 112.7611 110.8018 112.14 110.083 108.0425 103.0642 110.2675 114.0846 109.6076 112.507 107.273 111.0691 109.337 109.311 111.0367 109.3033 106.6723 111.233 108.5435 110.1096 109.0501 111.7618 105.95 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 26 26 26 27 27 27 28 28 28 29 29 29 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 5 5 5 15 15 15 3 3 3 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 5 22 23 5 22 23 6 24 25 6 24 25 6 10 14 6 10 14 6 10 14 4 16 17 4 16 17 4 16 17 9 18 19 9 18 19 9 18 19 5 11 15 5 11 15 5 11 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 4 11 15 4 11 15 4 11 15 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 4 20 21 4 20 21 4 20 21 176.2788 -60.8418 55.5906 59.3124 -177.8082 -61.3758 -178.7028 -58.7245 56.8372 64.7159 -175.3058 -59.7442 31.1167 -89.2975 149.6542 -75.5042 164.0816 43.0333 157.3394 36.9252 -84.1231 -54.9351 62.5793 -172.01 56.9197 174.4341 -60.1551 179.5618 -62.9238 62.487 72.0645 -49.0099 -170.2545 -35.8794 -156.9538 81.8016 -160.0994 78.8263 -42.4183 -40.623 -164.3844 75.0902 66.08 -57.6813 -178.2067 -163.3869 72.8517 -47.6737 58.0727 -59.691 175.1005 -57.1557 -174.9194 59.8722 -179.4776 62.7588 -62.4497 -69.9583 173.1107 52.329 36.487 -80.444 158.7744 159.3441 42.413 -78.3686 5.7483 130.8302 -108.2023 126.4158 -108.5023 12.4651 -111.505 13.5769 134.5443 179.8459 57.9517 -59.4614 65.1916 -56.7026 -174.1157 -58.5049 179.6009 62.1878 -60.1503 -179.8279 63.3723 -178.1229 62.1995 -54.6003 59.9664 -59.7112 -176.511 -0.3715 117.026 -123.7124 121.1252 -121.4773 -2.2156 -118.5578 -1.1604 118.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5132 LenP2D= 18152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.16D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00321 0.00429 0.00506 0.00767 0.01243 0.01632 0.01661 0.02144 0.02506 0.02880 0.03187 0.03364 0.03939 0.04085 0.04234 0.04389 0.04407 0.04530 0.04626 0.04723 0.04921 0.05158 0.05414 0.05542 0.05713 0.05729 0.05900 0.06132 0.06325 0.06793 0.06814 0.07310 0.07438 0.08881 0.09071 0.09298 0.09618 0.09961 0.11060 0.11413 0.12787 0.13018 0.14645 0.15987 0.16001 0.16026 0.16497 0.18058 0.21808 0.22614 0.23415 0.23937 0.25240 0.25477 0.26349 0.27910 0.28687 0.29109 0.29912 0.30395 0.33680 0.33848 0.34066 0.34136 0.34153 0.34195 0.34226 0.34258 0.34307 0.34331 0.34517 0.34561 0.34595 0.34711 0.40529 0.42091 0.44468 0.44515 0.44545 0.46072 RFO step: Lambda=-5.02803681D-07. 1 2 3 0.00125150 0.00000276 0.00000000 0.00000279 0.00000035 0.00000035 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79284 1.93589 1.93812 2.79201 1.93531 1.93673 2.95431 2.94499 2.94499 2.08712 2.95949 2.94177 2.94871 2.08489 2.97749 2.91933 2.10229 2.90956 2.09204 2.08808 2.08930 2.97712 2.08933 2.08988 2.08995 2.08794 2.09249 2.11461 2.08971 2.11662 2.00199 1.98125 1.95032 1.99894 1.98742 1.95293 1.78360 1.89139 1.98564 1.76477 2.03089 1.98420 1.75694 1.93137 1.97823 1.76511 2.01913 1.98968 1.79893 1.97401 1.90857 1.97887 1.92282 1.87967 1.79629 2.02878 1.89096 1.98728 1.90162 1.85542 1.64389 1.98617 1.97084 1.97488 1.97824 1.90143 1.79878 1.95170 1.93429 1.96439 1.93882 1.87668 1.79971 1.92561 1.96807 1.94007 1.96080 1.87066 1.93661 1.88096 1.98241 1.90589 1.89309 1.86237 1.94338 1.88792 1.98259 1.87323 1.90792 1.86383 -2.89807 -0.81222 1.24706 1.11336 -3.08398 -1.02469 -2.87416 -0.81991 1.24596 1.13037 -3.09856 -1.03269 0.56272 -1.58085 2.60781 -1.29140 2.84822 0.75370 2.76649 0.62292 -1.47160 -0.96135 1.09100 -3.01279 0.98954 3.04190 -1.06190 -3.13535 -1.08299 1.09640 1.24097 -0.87318 -2.96688 -0.62618 -2.74032 1.44916 -2.81610 1.35294 -0.74076 -0.67598 -2.86038 1.33617 1.17965 -1.00475 -3.09139 -2.84321 1.25558 -0.83106 0.99959 -1.06205 3.04492 -0.98596 -3.04759 1.05937 3.13847 1.07684 -1.09938 -1.23036 2.97960 0.88858 0.61984 -1.45337 2.73879 2.79862 0.72540 -1.36562 0.06865 2.27982 -1.93581 2.20897 -1.86304 0.20451 -1.96635 0.24482 2.31238 3.12706 1.05620 -0.96707 1.08692 -0.98394 -3.00722 -1.04514 -3.11600 1.14391 -1.00543 -3.06854 1.19936 -3.08903 1.13104 -0.88425 1.10034 -0.96278 -2.97806 0.00425 2.06738 -2.11962 2.10974 -2.11031 -0.01413 -2.06794 -0.00481 2.09138 0.00016 0.00002 0.00003 0.00021 0.00004 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00007 -0.00002 -0.00003 -0.00009 -0.00006 0.00007 -0.00012 -0.00008 0.00008 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00003 -0.00005 -0.00003 0.00005 0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00028 0.00031 0.00029 0.00054 0.00032 0.00032 0.00018 -0.00009 0.00021 0.00000 0.00016 0.00012 -0.00018 0.00000 -0.00027 -0.00008 0.00000 -0.00014 0.00002 0.00002 0.00004 -0.00004 0.00006 -0.00001 0.00008 0.00006 0.00001 0.00007 0.00000 0.00012 -0.00099 -0.00085 -0.00119 -0.00098 -0.00103 -0.00137 0.00008 -0.00012 -0.00005 0.00015 0.00002 -0.00007 0.00016 0.00011 -0.00012 -0.00002 -0.00010 0.00001 0.00001 -0.00010 0.00006 0.00010 -0.00026 0.00018 -0.00006 0.00011 -0.00017 -0.00004 -0.00004 0.00017 -0.00018 0.00015 0.00009 -0.00009 -0.00002 0.00003 -0.00014 -0.00022 0.00032 -0.00005 0.00004 0.00006 0.00003 -0.00019 0.00035 -0.00012 -0.00005 -0.00003 0.00015 -0.00026 0.00020 -0.00018 0.00002 0.00005 -0.00004 -0.00028 -0.00007 0.00029 0.00021 -0.00010 0.00025 -0.00003 -0.00003 0.00374 0.00345 0.00346 -0.00108 -0.00092 -0.00127 0.00286 0.00303 0.00268 0.00021 0.00013 -0.00006 0.00004 -0.00003 -0.00023 0.00026 0.00019 -0.00001 0.00000 -0.00015 0.00008 -0.00005 -0.00020 0.00003 -0.00002 -0.00017 0.00007 0.00037 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0.00279 0.00282 0.00272 0.00675 0.00678 0.00668 -0.00046 -0.00054 -0.00031 0.00469 0.00461 0.00484 0.00045 0.00036 0.00030 0.00050 0.00041 0.00035 0.00041 0.00032 0.00026 -0.00012 -0.00009 -0.00009 -0.00017 -0.00014 -0.00013 0.00001 0.00004 0.00004 -0.00024 0.00009 0.00004 -0.00006 0.00027 0.00023 -0.00023 0.00010 0.00005 0.00047 0.00054 0.00062 0.00057 0.00065 0.00073 0.00023 0.00031 0.00039 -0.00011 -0.00016 -0.00014 0.00016 0.00010 0.00013 -0.00022 -0.00028 -0.00025 -0.00030 -0.00019 -0.00026 -0.00026 -0.00015 -0.00022 0.00023 0.00033 0.00026 -0.00050 -0.00066 -0.00053 -0.00054 -0.00070 -0.00057 -0.00027 -0.00043 -0.00030 -0.00061 -0.00044 -0.00087 -0.00065 -0.00048 -0.00091 -0.00077 -0.00059 -0.00102 -0.00024 0.00007 -0.00074 -0.00020 0.00011 -0.00069 -0.00037 -0.00006 -0.00087 0.00015 -0.00005 -0.00009 -0.00035 -0.00055 -0.00059 -0.00032 -0.00052 -0.00056 2.79353 1.93619 1.93843 2.79297 1.93568 1.93711 2.95445 2.94477 2.94516 2.08714 2.95928 2.94192 2.94850 2.08485 2.97736 2.91928 2.10230 2.90931 2.09206 2.08809 2.08931 2.97716 2.08933 2.08985 2.08998 2.08801 2.09249 2.11446 2.08965 2.11657 2.00056 1.98023 1.94921 1.99712 1.98589 1.95164 1.78343 1.89139 1.98559 1.76479 2.03098 1.98429 1.75700 1.93105 1.97799 1.76527 2.01939 1.98978 1.79896 1.97392 1.90838 1.97897 1.92275 1.87986 1.79636 2.02863 1.89091 1.98725 1.90175 1.85548 1.64394 1.98619 1.97080 1.97488 1.97819 1.90144 1.79879 1.95133 1.93465 1.96426 1.93891 1.87672 1.79971 1.92545 1.96831 1.94005 1.96072 1.87069 1.93671 1.88072 1.98205 1.90599 1.89329 1.86259 1.94297 1.88775 1.98225 1.87344 1.90825 1.86427 -2.89528 -0.80940 1.24978 1.12011 -3.07720 -1.01802 -2.87461 -0.82045 1.24566 1.13507 -3.09395 -1.02785 0.56316 -1.58049 2.60811 -1.29090 2.84863 0.75405 2.76690 0.62325 -1.47134 -0.96148 1.09091 -3.01288 0.98937 3.04176 -1.06203 -3.13535 -1.08296 1.09644 1.24072 -0.87309 -2.96684 -0.62624 -2.74005 1.44939 -2.81634 1.35304 -0.74071 -0.67552 -2.85984 1.33678 1.18022 -1.00410 -3.09066 -2.84297 1.25590 -0.83067 0.99948 -1.06221 3.04478 -0.98580 -3.04749 1.05950 3.13825 1.07656 -1.09964 -1.23066 2.97941 0.88832 0.61959 -1.45353 2.73857 2.79885 0.72573 -1.36536 0.06814 2.27916 -1.93634 2.20842 -1.86374 0.20394 -1.96663 0.24439 2.31208 3.12645 1.05577 -0.96794 1.08627 -0.98442 -3.00813 -1.04591 -3.11659 1.14289 -1.00567 -3.06847 1.19862 -3.08923 1.13115 -0.88494 1.09997 -0.96284 -2.97893 0.00440 2.06732 -2.11971 2.10939 -2.11086 -0.01472 -2.06826 -0.00533 2.09082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000030 0.008404 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192036e-06 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 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 10 26 27 11 28 29 5 7 8 12 6 7 9 13 6 10 14 11 15 16 17 9 18 19 20 21 22 23 24 25 1.4779 1.0244 1.0256 1.4775 1.0241 1.0249 1.5634 1.5584 1.5584 1.1045 1.5661 1.5567 1.5604 1.1033 1.5756 1.5448 1.1125 1.5397 1.1071 1.105 1.1056 1.5754 1.1056 1.1059 1.106 1.1049 1.1073 1.119 1.1058 1.1201 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 26 11 11 28 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 16 3 3 3 9 9 18 4 4 4 8 8 20 1 1 1 5 5 22 2 2 2 6 6 24 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 26 27 27 28 29 29 7 8 12 8 12 12 7 9 13 9 13 13 6 10 14 10 14 14 5 11 15 11 15 15 4 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 114.7058 113.5171 111.7449 114.5308 113.8709 111.8948 102.193 108.3686 113.7685 101.1139 116.3615 113.6866 100.6654 110.6592 113.3441 101.1333 115.6876 114.0003 103.0711 113.1027 109.3529 113.3807 110.1695 107.697 102.9196 116.2408 108.3441 113.8625 108.955 106.3079 94.1879 113.7991 112.9209 113.1524 113.3448 108.9437 103.0623 111.8242 110.8268 112.5514 111.0862 107.5259 103.116 110.3292 112.7623 111.1578 112.3454 107.1812 110.9598 107.771 113.5837 109.1994 108.466 106.7059 111.3472 108.1701 113.5942 107.328 109.316 106.7895 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 26 26 26 27 27 27 28 28 28 29 29 29 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 5 5 5 15 15 15 3 3 3 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 5 22 23 5 22 23 6 24 25 6 24 25 6 10 14 6 10 14 6 10 14 4 16 17 4 16 17 4 16 17 9 18 19 9 18 19 9 18 19 5 11 15 5 11 15 5 11 15 3 16 17 3 16 17 3 16 17 8 20 21 8 20 21 8 20 21 4 11 15 4 11 15 4 11 15 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 4 20 21 4 20 21 4 20 -166.047 -46.5369 71.4515 63.791 -176.6989 -58.7105 -164.6772 -46.9774 71.3884 64.7657 -177.5346 -59.1688 32.2412 -90.5759 149.4167 -73.9919 163.191 43.1836 158.508 35.6908 -84.3166 -55.0815 62.5099 -172.6202 56.6965 174.2879 -60.8422 -179.6425 -62.051 62.8189 71.1021 -50.0296 -169.9898 -35.8773 -157.0089 83.0309 -161.3508 77.5175 -42.4427 -38.7311 -163.8877 76.5566 67.5888 -57.5679 -177.1235 -162.9036 71.9397 -47.616 57.2721 -60.8508 174.4608 -56.4912 -174.6141 60.6975 179.8213 61.6984 -62.99 -70.4946 170.7188 50.9121 35.5145 -83.2722 156.9212 160.3489 41.5622 -78.2444 3.9331 130.6242 -110.9138 126.5644 -106.7444 11.7176 -112.6637 14.0274 132.4894 179.1676 60.5161 -55.4092 62.2757 -56.3758 -172.301 -59.8822 -178.5337 65.541 -57.6067 -175.8144 68.7182 -176.9886 64.8037 -50.6637 63.0447 -55.163 -170.6305 0.2435 118.4521 -121.4452 120.8793 -120.9121 -0.8093 -118.4841 -0.2755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614467 0.000000 3.820042 4.691882 0.000000 4.411464 3.031279 2.229175 0.000000 2.439191 3.829821 1.549888 2.420922 0.000000 3.020142 2.439126 2.416447 1.548361 1.551367 0.000000 4.398629 4.435601 1.530785 1.531087 2.412700 2.370752 0.000000 4.926203 4.691203 1.540551 2.406551 2.502768 2.984904 2.373159 0.000000 5.258171 3.633772 2.406918 1.538348 2.942803 2.559752 2.369830 1.535322 0.000000 1.431849 4.735942 2.556251 3.590744 1.525951 2.552011 3.210243 3.863470 4.395279 0.000000 3.500379 1.433330 3.631770 2.593881 2.567325 1.521580 3.782392 3.735862 3.088381 3.555512 0.000000 4.100456 5.739550 1.092225 3.271343 2.234509 3.392934 2.230723 2.211831 3.381330 2.721492 4.616837 0.000000 5.114142 2.919385 3.265644 1.092430 3.409015 2.226777 2.216769 3.381210 2.213933 4.422103 3.008973 4.257182 0.000000 2.671786 4.008881 2.181152 3.118292 1.098337 2.205366 3.330798 2.600487 3.195324 2.146618 2.599678 2.733493 4.125963 0.000000 2.821855 2.675088 3.071035 2.150325 2.184566 1.100204 2.687025 3.931103 3.485822 2.538785 2.136758 3.904801 2.462067 3.002218 0.000000 4.115132 4.712875 2.211382 2.208027 2.699058 2.619095 1.094397 3.384645 3.379991 2.972514 4.126353 2.653030 2.630876 3.765699 2.478770 0.000000 5.464759 5.224554 2.205029 2.205981 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15936 0.83101 0.84368 0.77965 0.93072 1.14707 0.99974 0.15095 0.44905 0.21771 1.15938 0.83098 0.84498 0.78169 1.01261 0.92860 1.13268 0.23407 0.14868 0.43846 1.17433 0.81405 0.72460 0.57934 0.86417 0.91149 0.84772 0.03211 0.24471 0.00574 1.17432 0.81406 0.72340 0.58003 0.87025 0.87723 0.87885 0.00715 0.13419 0.14273 1.17430 0.81403 0.72340 0.57323 0.86861 0.86489 0.89918 0.03427 0.05048 0.10075 1.17430 0.81404 0.72518 0.56352 0.87414 0.86703 0.89249 0.01432 -0.02894 0.09283 1.17427 0.81411 0.72375 0.63185 0.91870 0.86619 0.89023 0.31534 0.09264 0.13125 1.17428 0.81417 0.72482 0.61249 0.89338 0.87424 0.90389 0.18647 0.14189 0.18444 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AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700711 0.000000 3.893699 4.779146 0.000000 4.479130 3.077051 2.281747 0.000000 2.490815 3.911639 1.563356 2.457365 0.000000 3.069627 2.491916 2.457814 1.566092 1.575622 0.000000 4.468850 4.512698 1.558420 1.556715 2.429384 2.403833 0.000000 5.005538 4.754329 1.558421 2.456109 2.531461 3.017127 2.407001 0.000000 5.330611 3.653204 2.453658 1.560390 2.979252 2.571341 2.407540 1.575426 0.000000 1.477908 4.846145 2.593438 3.655853 1.544841 2.607873 3.259799 3.912690 4.458656 0.000000 3.535997 1.477466 3.688756 2.637327 2.610741 1.539672 3.838348 3.784194 3.114718 3.612277 0.000000 4.172315 5.837264 1.104457 3.337517 2.248497 3.443356 2.275312 2.243085 3.446813 2.746678 4.678248 0.000000 5.173865 2.943910 3.333461 1.103275 3.450651 2.244811 2.264843 3.447276 2.247771 4.492926 3.044647 4.341852 0.000000 2.715933 4.073860 2.198726 3.159440 1.112482 2.220128 3.359729 2.626173 3.229270 2.160788 2.624332 2.750297 4.170370 0.000000 2.836194 2.720531 3.129255 2.183925 2.200308 1.107058 2.747472 3.981963 3.518078 2.587124 2.133873 3.972420 2.495125 3.006768 0.000000 4.181494 4.803191 2.244857 2.235382 2.716768 2.660939 1.104965 3.427674 3.424740 3.022088 4.187898 2.699493 2.675965 3.797827 2.549689 0.000000 5.545395 5.305546 2.234531 2.238252 3.440507 3.424728 1.105610 2.664474 2.669345 4.271539 4.766202 2.691313 2.686682 4.272385 3.785317 1.799032 0.000000 4.991923 4.925426 2.220852 3.237895 2.712981 3.393550 3.381395 1.105624 2.245082 4.079161 3.806236 2.729639 4.246397 2.331892 4.437321 4.318671 3.754968 0.000000 5.954427 5.733504 2.208457 3.207282 3.502130 4.027688 2.845158 1.105918 2.226810 4.741523 4.858602 2.507184 4.069138 3.635759 4.921964 3.878075 2.669890 1.783781 0.000000 6.363375 4.350741 3.205384 2.203868 3.996175 3.529621 2.842236 2.227751 1.105956 5.416807 4.080292 4.072499 2.501069 4.305199 4.354784 3.870184 2.673330 2.990297 2.372493 0.000000 5.496752 3.179335 3.237183 2.233764 3.348876 2.785029 3.386949 2.241945 1.104889 4.874664 2.731536 4.242855 2.751837 3.304350 3.799948 4.322159 3.761499 2.419556 2.980986 1.779280 0.000000 2.099827 5.070847 2.836138 3.621683 2.176632 2.816497 2.994970 4.312912 4.700904 1.107298 4.062496 2.959701 4.289583 3.079338 2.453511 2.401953 3.955268 4.723934 5.039085 5.534106 5.272440 0.000000 2.181673 5.850932 2.788383 4.410967 2.175728 3.554415 3.752490 4.098261 4.984833 1.119002 4.535203 2.503959 5.338946 2.514851 3.667411 3.582634 4.616895 4.160301 4.768074 5.902455 5.456588 1.786236 0.000000 2.930109 2.103506 4.235359 3.550561 2.859681 2.146546 4.536235 4.552224 4.124171 3.445342 1.105826 5.091431 3.978980 2.746033 2.390355 4.704865 5.554904 4.444528 5.654198 5.135459 3.760931 3.993818 4.373565 0.000000 4.063227 2.182245 3.679128 2.964150 2.784388 2.183121 4.135073 3.380759 2.849572 4.017013 1.120068 4.638120 3.539033 2.412316 3.065195 4.711032 4.958258 3.141301 4.437029 3.835571 2.197359 4.651688 4.749165 1.786886 0.000000 1.024427 5.461517 4.689255 5.281568 3.405636 3.922402 5.142081 5.919547 6.252611 2.121143 4.427928 4.842829 5.892484 3.711382 3.471962 4.668541 6.193026 5.956481 6.820691 7.252309 6.470547 2.379835 2.617422 3.752237 5.040195 0.000000 1.025611 4.869512 4.235752 4.932250 2.778424 3.475958 5.054796 5.127021 5.537383 2.108491 3.598476 4.503076 5.699299 2.572346 3.491819 4.945356 6.118285 4.888821 6.103845 6.620658 5.545432 2.987876 2.527027 2.865098 3.900405 1.697003 0.000000 5.200787 1.024124 5.685823 4.084234 4.707423 3.401276 5.520148 5.589391 4.517096 5.566303 2.118529 6.725841 3.939471 4.708757 3.583871 5.800013 6.318682 5.622226 6.582993 5.197900 3.878116 5.868972 6.560421 2.384839 2.615011 5.920926 5.237281 0.000000 5.444732 1.024872 4.795147 2.818764 4.244497 2.793655 4.356738 4.554286 3.214361 5.355808 2.111588 5.893976 2.475919 4.466508 3.154721 4.781860 4.972604 4.842020 5.417325 3.697467 2.738567 5.508966 6.317106 2.992367 2.534544 6.238169 5.657322 1.697642 0.000000 1.2255133 1.0830416 0.6948000 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= 145 145 146 146 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5127 LenP2D= 18041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.33D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.277794135228 -462.338426918051 -0.060632782822 -462.581479141125 -0.243052223074 -462.582065727248 -0.000586586124 -462.583565420731 -0.001499693482 -462.583577826928 -0.000012406197 -462.583580200126 -0.000002373199 -462.583804275380 -0.000224075253 -462.583804690837 -0.000000415457 -462.583804678982 0.000000011855 -462.583804718073 -0.000000039091 -462.583804718513 -0.000000000439 -462.583804718561 -0.000000000049 -462.583804718567 -0.000000000005 -462.583804719 14 4.609981908876e+02 -2.458970519403e+03 8.437563410260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19770151e-01 -5.28857530e-01 -7.54950200e-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 7 7 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 -0.026002560 0.018858866 -0.002237498 0.007814013 0.027369060 0.012792197 -0.002486856 -0.011658856 -0.008702051 0.004504741 0.010935309 0.010013877 0.000708110 -0.008330222 0.010862516 0.003026326 0.005319552 -0.005394784 0.000303932 -0.003240297 0.006105438 0.000873393 -0.009440357 -0.006848445 0.007090935 0.008419014 0.001760815 0.015525176 -0.015124699 -0.001713004 -0.012086833 -0.014865325 -0.005307111 -0.003126567 -0.007581975 -0.001802148 0.001281707 0.006402677 0.004575781 -0.001590840 0.001641727 -0.007490420 -0.004638698 0.002247438 0.000973852 -0.003559424 -0.000874374 0.005334846 0.005055859 -0.003068034 0.002110350 -0.002689888 -0.001736353 -0.006534592 0.003553976 -0.005606935 -0.001873234 0.005573288 0.003176457 0.002983479 -0.000737599 0.007160307 -0.003967268 0.003081636 0.000722537 0.007203455 0.006344871 -0.016929771 -0.003913057 -0.007578105 -0.002017841 0.000440527 0.006458603 -0.010904236 -0.014542711 -0.010813252 0.001708232 0.007862949 0.000787217 0.006900885 -0.010287018 -0.006522414 0.011776635 -0.000659564 0.009849253 -0.001259418 0.008252822 0.027369060 0.008265884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.598163368762 -462.598185014832 -0.000021646071 -462.598184797807 0.000000217025 -462.598185290509 -0.000000492701 -462.598185299077 -0.000000008568 -462.598185299403 -0.000000000326 -462.598185299463 -0.000000000060 -462.598185299471 -0.000000000008 -462.598185299 8 4.601101071406e+02 -2.437245402745e+03 8.335807426534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 4160749568 MDV= 4103082423 LenX= 4103082423 LenY= 4103060666 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= 10731 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 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 -13.965656 -13.956207 -9.909848 -9.898785 -9.888497 -9.884498 -9.884301 -9.881221 -9.879981 -9.878138 -9.875190 -0.796226 -0.782779 -0.768160 -0.668446 -0.646604 -0.621222 -0.590468 -0.544153 -0.509332 -0.480935 -0.461590 -0.443419 -0.427241 -0.423062 -0.407589 -0.390493 -0.378842 -0.374371 -0.347797 -0.340501 -0.316513 -0.308301 -0.298114 -0.292624 -0.283469 -0.271627 -0.270006 -0.256919 -0.249340 -0.236709 -0.168777 -0.158411 0.066269 0.068559 0.090283 0.104120 0.106811 0.112854 0.117014 0.120280 0.132882 0.140384 0.145717 0.157786 0.159102 0.169406 0.172320 0.177724 0.194157 0.196791 0.200820 0.206486 0.212347 0.218835 0.221622 0.226877 0.240319 0.251095 0.258090 0.271256 0.285814 0.293709 0.304014 0.323148 0.327302 0.338082 0.358128 0.368091 0.379937 0.395072 0.401398 0.408142 0.429884 0.440135 0.449548 0.456755 0.461162 0.473865 0.481772 0.499687 0.504541 0.512354 0.514705 0.544029 0.560355 0.564803 0.581070 0.597035 0.617163 0.649951 0.683652 0.692800 0.753706 0.785971 0.837985 0.888022 0.899792 0.927835 0.954878 0.961198 0.979379 0.982607 0.994203 1.018360 1.028887 1.036588 1.076175 1.097777 1.111859 1.126788 1.135858 1.168196 1.185427 1.195027 1.219941 1.240800 1.254765 1.278834 1.339084 1.392784 1.456404 1.476170 1.493089 1.545065 22.475710 22.575779 22.595850 22.642667 22.653270 22.688739 22.696127 22.710876 22.714988 31.479196 31.492030 22.050021 22.049937 15.959354 15.959068 15.958480 15.958553 15.957884 15.958189 15.958133 15.956954 15.957802 1.565999 1.732389 1.534666 1.451902 1.469635 1.398046 1.508589 1.448668 1.347740 1.290684 1.219032 1.039958 1.124336 1.157285 1.071128 1.280416 1.275917 1.135299 1.134441 1.203618 1.214605 1.136198 1.196073 1.198984 1.289456 1.300826 1.324140 1.372234 1.295720 1.384840 1.611569 1.616286 1.165800 1.168714 1.120578 1.168930 1.081490 1.110747 1.142660 1.016336 1.197427 1.212561 1.143128 1.277920 1.378235 1.211824 1.349118 1.344029 1.275414 1.423652 1.255836 1.279172 1.370056 1.365117 1.373707 1.436232 1.554548 1.515718 1.449786 1.434950 1.625789 1.384997 1.330551 1.286405 1.448035 1.379052 1.708957 1.846219 1.605480 1.806354 1.951120 1.866594 1.836535 1.856668 1.906190 2.778152 2.213214 2.495032 2.240407 2.574658 2.016901 2.190715 2.007621 2.301245 1.881408 2.115470 1.858800 1.987950 1.774726 1.721541 1.870037 1.795734 1.909232 2.331668 2.558079 2.574537 2.937059 3.035111 3.245326 2.987337 3.111535 2.973471 2.819129 2.781063 2.899165 2.994334 3.103611 3.012924 2.850221 2.768826 2.629567 2.731122 2.767774 2.729825 2.744343 2.801617 2.879635 2.737805 3.244752 2.981411 3.071406 3.019280 3.008260 3.090936 57.421469 57.409284 57.412099 57.409108 57.410422 57.380516 57.376485 57.388860 57.377504 80.073073 80.072712 4.601101071406D+02 PT913.300S 2017-06-19T23:56:22.000+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 N N 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 -0.508939 -0.512119 -0.198257 -0.202223 -0.103142 0.011089 -0.558346 -0.510073 -0.493463 -0.545784 -0.600745 0.240781 0.257900 0.206158 0.276309 0.235781 0.227611 0.213435 0.233565 0.225275 0.219767 0.229296 0.196053 0.248690 0.190574 0.263307 0.247031 0.256370 0.254101 0.00000 -9.88450 -9.88430 -9.88122 -9.87998 -9.87814 -9.87519 -0.79623 -0.78278 -0.76816 -0.66845 -0.64660 -0.62122 -0.59047 -0.54415 -0.50933 -0.48093 -0.46159 -0.44342 -0.42724 -0.42306 -0.40759 -0.39049 -0.37884 -0.37437 -0.34780 -0.34050 -0.31651 -0.30830 -0.29811 -0.29262 -0.28347 -0.27163 -0.27001 -0.25692 -0.24934 -0.23671 -0.16878 -0.15841 0.06627 0.06856 0.09028 0.10412 0.10681 0.11285 0.11701 0.12028 0.13288 0.14038 0.14572 0.15779 0.15910 0.16941 0.17232 0.17772 0.19416 0.19679 0.20082 0.20649 0.21235 0.21884 0.22162 0.22688 0.24032 0.25110 0.25809 0.27126 0.28581 0.29371 0.30401 0.32315 0.32730 0.33808 0.35813 0.36809 0.37994 0.39507 0.40140 0.40814 0.42988 0.44013 0.44955 0.45676 0.46116 0.47387 0.48177 0.49969 0.50454 0.51235 0.51471 0.54403 0.56036 0.56480 0.58107 0.59704 0.61716 0.64995 0.68365 0.69280 0.75371 0.78597 0.83798 0.88802 0.89979 0.92784 0.95488 0.96120 0.97938 0.98261 0.99420 1.01836 1.02889 1.03659 1.07617 1.09778 1.11186 1.12679 1.13586 1.16820 1.18543 1.19503 1.21994 1.24080 1.25477 1.27883 1.33908 1.39278 1.45640 1.47617 1.49309 1.54506 22.47571 22.57578 22.59585 22.64267 22.65327 22.68874 22.69613 22.71088 22.71499 31.47920 31.49203 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 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 -13.96566 -13.95621 -9.90985 -9.89878 -9.88850 -9.88450 -9.88430 -9.88122 -9.87998 -9.87814 -9.87519 -0.79623 -0.78278 -0.76816 -0.66845 -0.64660 -0.62122 -0.59047 -0.54415 -0.50933 -0.48093 -0.46159 -0.44342 -0.42724 -0.42306 -0.40759 -0.39049 -0.37884 -0.37437 -0.34780 -0.34050 -0.31651 -0.30830 -0.29811 -0.29262 -0.28347 -0.27163 -0.27001 -0.25692 -0.24934 -0.23671 -0.16878 -0.15841 0.06627 0.06856 0.09028 0.10412 0.10681 0.11285 0.11701 0.12028 0.13288 0.14038 0.14572 0.15779 0.15910 0.16941 0.17232 0.17772 0.19416 0.19679 0.20082 0.20649 0.21235 0.21884 0.22162 0.22688 0.24032 0.25110 0.25809 0.27126 0.28581 0.29371 0.30401 0.32315 0.32730 0.33808 0.35813 0.36809 0.37994 0.39507 0.40140 0.40814 0.42988 0.44013 0.44955 0.45676 0.46116 0.47387 0.48177 0.49969 0.50454 0.51235 0.51471 0.54403 0.56036 0.56480 0.58107 0.59704 0.61716 0.64995 0.68365 0.69280 0.75371 0.78597 0.83798 0.88802 0.89979 0.92784 0.95488 0.96120 0.97938 0.98261 0.99420 1.01836 1.02889 1.03659 1.07617 1.09778 1.11186 1.12679 1.13586 1.16820 1.18543 1.19503 1.21994 1.24080 1.25477 1.27883 1.33908 1.39278 1.45640 1.47617 1.49309 1.54506 22.47571 22.57578 22.59585 22.64267 22.65327 22.68874 22.69613 22.71088 22.71499 31.47920 31.49203 0.59309 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08282 0.07205 -0.03909 0.03563 0.01748 -0.00933 0.03088 0.01887 0.00810 0.00214 0.00259 0.00060 0.00128 0.00103 -0.00297 -0.00392 -0.01611 0.00119 -0.00073 -0.00037 0.00033 0.00154 -0.00019 0.00571 -0.00559 0.00360 -0.00138 0.00986 0.00017 -0.00193 -0.03255 -0.00896 -0.06826 -0.00660 -0.00862 0.01973 -0.00020 -0.00445 0.00959 -0.00611 -0.00364 0.02196 0.01473 -0.00411 -0.00130 -0.00408 0.00444 -0.01015 0.00028 0.01332 0.00493 -0.00349 -0.00445 0.00357 -0.00643 -0.00167 -0.01203 0.00880 -0.00324 -0.01050 0.00849 0.00094 -0.01392 -0.00830 -0.00679 0.01259 -0.01156 0.00110 -0.00099 -0.01052 -0.00333 0.00317 0.00250 -0.00437 -0.00022 0.00333 -0.00295 0.00100 -0.00324 -0.01086 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15931 0.83120 0.83116 0.76904 0.94056 1.15550 0.97930 0.20347 0.49482 0.20573 1.15930 0.83120 0.83064 0.76922 0.99779 0.91644 1.16224 0.23023 0.16985 0.50284 1.17438 0.81408 0.72337 0.59743 0.85625 0.90199 0.83842 0.04197 0.22954 0.01766 1.17438 0.81409 0.72310 0.59444 0.86047 0.86731 0.86928 0.01909 0.13347 0.13814 1.17437 0.81404 0.72265 0.58288 0.85757 0.85437 0.89234 0.01628 0.04225 0.11003 1.17437 0.81405 0.72547 0.56583 0.86779 0.85535 0.88329 0.03759 -0.03906 0.10027 1.17434 0.81413 0.72295 0.64557 0.91112 0.85436 0.87928 0.29470 0.10039 0.13186 1.17434 0.81420 0.72379 0.63243 0.88446 0.86111 0.89484 0.17606 0.14513 0.18031 1.17432 0.81422 0.72130 0.64045 0.89786 0.87210 0.87558 0.19133 0.15322 0.13264 1.17436 0.81420 0.73088 0.64095 0.82089 0.86611 0.92784 0.09208 0.17133 0.25285 1.17435 0.81420 0.73017 0.66041 0.93107 0.81286 0.87725 0.26054 0.08683 0.19359 0.51858 0.25510 0.51899 0.23918 0.51744 0.29266 0.51521 0.22940 0.51593 0.26056 0.51525 0.26653 0.51612 0.27783 0.51651 0.26093 0.51618 0.26550 0.51733 0.26931 0.51731 0.26687 0.51532 0.29425 0.51471 0.24615 0.51564 0.30635 0.50342 0.22272 0.50331 0.23939 0.50440 0.22881 0.50366 0.23160 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 N N 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 -0.570077 -0.569764 -0.195088 -0.193776 -0.066785 0.015060 -0.528706 -0.486674 -0.473011 -0.491484 -0.541262 0.226319 0.241836 0.189896 0.255390 0.223504 0.218222 0.206051 0.222563 0.218316 0.213360 0.215818 0.190434 0.239145 0.178007 0.273862 0.257304 0.266796 0.264744 0.00000 -1.01734209e-01 -3.20680132e-01 -5.35421748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2586 -0.8151 -1.3609 1.6073 -62.9554 -67.0627 -69.0591 4.7592 2.8226 -4.1209 3.4036 -0.7036 -2.7000 4.7592 2.8226 -4.1209 -29.1604 21.0121 4.2397 5.8282 -8.5808 0.2342 -6.4214 -3.7429 -9.8704 5.8072 -982.0074 -882.6106 -310.3367 24.3245 11.9580 0.4402 -33.6733 -0.8008 5.8435 -347.2467 -229.1268 -233.6700 -4.5023 10.8445 3.3678 0 -462.5981853 4.325E-9 8.306E-5 2.5305073,-0.5231148,-2.0073925,3.5383771,2.0985431,-3.0637843 C01 [X(C9H18N2)] -0.1017342 -0.3206801 -0.5354217 @ -0.000119783 0.000257613 -0.000038562 0.000033565 0.000200593 0.000313014 0.000022690 0.000000886 0.000000543 -0.000001693 -0.000037893 0.000030722 -0.000058994 0.000046574 0.000085978 0.000097449 0.000025435 0.000020629 -0.000036175 -0.000008450 -0.000030724 0.000045384 -0.000013056 0.000045006 -0.000022561 0.000011075 -0.000013925 0.000191636 -0.000263005 0.000023607 -0.000091409 -0.000246416 -0.000337326 -0.000017253 0.000001745 0.000009076 -0.000025533 0.000003510 -0.000020101 0.000005298 0.000005676 -0.000021618 -0.000014427 0.000004416 -0.000001261 -0.000008652 -0.000000254 0.000001831 -0.000000459 -0.000003443 -0.000002195 -0.000013675 0.000001942 0.000010579 0.000000306 0.000008977 -0.000002300 -0.000008039 -0.000005118 0.000003128 -0.000019515 0.000001253 -0.000022576 -0.000040876 0.000026822 0.000013173 -0.000033075 0.000085684 -0.000007715 0.000018438 0.000025742 0.000054310 0.000039248 0.000041488 0.000046231 0.000015896 -0.000046554 0.000047317 0.000009724 -0.000062471 -0.000041548 -0.000025257 -0.000014944 -0.000103133 0.000057741 -0.000047829 -0.000062158 136.1097 AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000092464 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22316.inp" -scrdir="/scratch/" chk=000092464-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092464 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 14 14 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 14.0030740 14.0030740 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 2 2 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 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| 0.000650 0.000173 0.042178 0.013247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.518425e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.9563560556 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700711 0.000000 3.893698 4.779147 0.000000 4.479130 3.077051 2.281747 0.000000 2.490815 3.911639 1.563356 2.457365 0.000000 3.069626 2.491916 2.457815 1.566092 1.575622 0.000000 4.468849 4.512698 1.558420 1.556716 2.429384 2.403833 0.000000 5.005538 4.754329 1.558422 2.456109 2.531461 3.017127 2.407002 0.000000 5.330610 3.653204 2.453659 1.560389 2.979252 2.571340 2.407541 1.575426 0.000000 1.477907 4.846145 2.593438 3.655854 1.544841 2.607873 3.259800 3.912691 4.458656 0.000000 3.535996 1.477466 3.688757 2.637327 2.610742 1.539672 3.838349 3.784195 3.114718 3.612277 0.000000 4.172315 5.837264 1.104456 3.337517 2.248497 3.443356 2.275312 2.243086 3.446813 2.746678 4.678249 0.000000 5.173865 2.943910 3.333462 1.103275 3.450651 2.244811 2.264843 3.447276 2.247770 4.492927 3.044647 4.341852 0.000000 2.715932 4.073860 2.198726 3.159440 1.112482 2.220127 3.359729 2.626173 3.229270 2.160788 2.624333 2.750296 4.170370 0.000000 2.836193 2.720531 3.129255 2.183925 2.200309 1.107059 2.747472 3.981964 3.518078 2.587124 2.133873 3.972420 2.495125 3.006768 0.000000 4.181493 4.803191 2.244857 2.235382 2.716768 2.660938 1.104964 3.427674 3.424739 3.022087 4.187898 2.699493 2.675966 3.797826 2.549688 0.000000 5.545395 5.305546 2.234531 2.238252 3.440507 3.424727 1.105610 2.664474 2.669345 4.271539 4.766202 2.691313 2.686682 4.272384 3.785316 1.799032 0.000000 4.991923 4.925426 2.220853 3.237895 2.712981 3.393550 3.381396 1.105624 2.245083 4.079162 3.806237 2.729639 4.246397 2.331893 4.437321 4.318671 3.754969 0.000000 5.954427 5.733505 2.208458 3.207282 3.502130 4.027688 2.845158 1.105919 2.226810 4.741524 4.858603 2.507184 4.069138 3.635759 4.921964 3.878075 2.669890 1.783782 0.000000 6.363374 4.350740 3.205384 2.203868 3.996174 3.529620 2.842237 2.227751 1.105956 5.416807 4.080291 4.072499 2.501068 4.305199 4.354784 3.870184 2.673331 2.990297 2.372493 0.000000 5.496751 3.179335 3.237183 2.233763 3.348876 2.785028 3.386949 2.241945 1.104889 4.874664 2.731536 4.242854 2.751836 3.304350 3.799948 4.322158 3.761498 2.419556 2.980986 1.779280 0.000000 2.099827 5.070847 2.836137 3.621682 2.176631 2.816496 2.994969 4.312912 4.700903 1.107298 4.062496 2.959701 4.289583 3.079338 2.453511 2.401952 3.955268 4.723934 5.039085 5.534106 5.272439 0.000000 2.181673 5.850932 2.788382 4.410967 2.175728 3.554415 3.752489 4.098262 4.984833 1.119003 4.535204 2.503959 5.338946 2.514851 3.667411 3.582633 4.616895 4.160301 4.768074 5.902455 5.456588 1.786236 0.000000 2.930109 2.103505 4.235359 3.550560 2.859682 2.146546 4.536235 4.552224 4.124171 3.445342 1.105826 5.091431 3.978979 2.746033 2.390355 4.704864 5.554903 4.444529 5.654198 5.135459 3.760931 3.993818 4.373566 0.000000 4.063226 2.182246 3.679128 2.964150 2.784388 2.183121 4.135073 3.380759 2.849572 4.017013 1.120069 4.638119 3.539034 2.412316 3.065195 4.711032 4.958258 3.141301 4.437029 3.835571 2.197360 4.651687 4.749165 1.786886 0.000000 1.024428 5.461517 4.689254 5.281568 3.405637 3.922402 5.142080 5.919548 6.252611 2.121143 4.427929 4.842829 5.892485 3.711382 3.471962 4.668541 6.193025 5.956482 6.820692 7.252309 6.470547 2.379835 2.617422 3.752237 5.040194 0.000000 1.025611 4.869512 4.235751 4.932251 2.778424 3.475958 5.054796 5.127021 5.537383 2.108490 3.598476 4.503076 5.699300 2.572346 3.491819 4.945356 6.118284 4.888822 6.103845 6.620658 5.545431 2.987876 2.527027 2.865099 3.900404 1.697003 0.000000 5.200787 1.024124 5.685824 4.084234 4.707423 3.401276 5.520149 5.589391 4.517096 5.566304 2.118529 6.725841 3.939471 4.708758 3.583871 5.800012 6.318682 5.622226 6.582993 5.197899 3.878116 5.868972 6.560421 2.384839 2.615011 5.920926 5.237282 0.000000 5.444731 1.024872 4.795148 2.818764 4.244498 2.793655 4.356739 4.554286 3.214361 5.355808 2.111588 5.893976 2.475919 4.466508 3.154722 4.781859 4.972604 4.842021 5.417326 3.697467 2.738568 5.508965 6.317106 2.992367 2.534545 6.238169 5.657322 1.697642 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:8,9,7,10,11,3,4,5,6,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2255133 1.0830416 0.6948000 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= 5253 NPrTT= 25936 LenC2= 5127 LenP2D= 18041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.33D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.319484423272 -462.375077721698 -0.055593298426 -462.596016468598 -0.220938746900 -462.596409836560 -0.000393367962 -462.597994515089 -0.001584678529 -462.598007959262 -0.000013444173 -462.598011408676 -0.000003449414 -462.598211887742 -0.000200479065 -462.598212414220 -0.000000526479 -462.598212403202 0.000000011018 -462.598212436392 -0.000000033190 -462.598212436781 -0.000000000389 -462.598212436828 -0.000000000047 -462.598212436822 0.000000000006 -462.598212437 14 4.601101166220e+02 -2.437245222864e+03 8.335805377498e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179131. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.31D+01 1.66D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 5.39D+00 3.42D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 7.83D-03 7.45D-03. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.43D-06 1.13D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 5.69D-11 6.51D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 2.66D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.687 -1.769 109.521 0.186 -0.719 91.546 164.922 -3.518 167.733 1.231 -0.244 159.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.300S 2017-06-20T00:02:23.000+02:00 -13.96565 -13.95621 -9.90985 -9.89878 -9.88851 -9.88449 -9.88431 -9.88123 -9.87997 -9.87815 -9.87518 -0.79623 -0.78278 -0.76817 -0.66845 -0.64661 -0.62122 -0.59047 -0.54416 -0.50933 -0.48094 -0.46159 -0.44342 -0.42724 -0.42307 -0.40759 -0.39049 -0.37884 -0.37437 -0.34780 -0.34050 -0.31652 -0.30830 -0.29812 -0.29263 -0.28347 -0.27163 -0.27001 -0.25692 -0.24934 -0.23671 -0.16878 -0.15841 0.06627 0.06857 0.09029 0.10412 0.10680 0.11285 0.11701 0.12029 0.13288 0.14038 0.14572 0.15779 0.15911 0.16940 0.17232 0.17772 0.19416 0.19679 0.20082 0.20649 0.21234 0.21884 0.22162 0.22687 0.24031 0.25109 0.25809 0.27126 0.28582 0.29370 0.30401 0.32315 0.32730 0.33808 0.35814 0.36809 0.37995 0.39506 0.40139 0.40815 0.42989 0.44015 0.44954 0.45675 0.46116 0.47389 0.48176 0.49971 0.50455 0.51236 0.51473 0.54403 0.56037 0.56480 0.58109 0.59705 0.61716 0.64994 0.68366 0.69279 0.75371 0.78596 0.83798 0.88802 0.89979 0.92784 0.95488 0.96120 0.97938 0.98261 0.99422 1.01836 1.02888 1.03659 1.07616 1.09778 1.11185 1.12678 1.13585 1.16820 1.18542 1.19503 1.21995 1.24080 1.25478 1.27882 1.33906 1.39277 1.45640 1.47617 1.49308 1.54509 22.47571 22.57578 22.59585 22.64267 22.65327 22.68874 22.69612 22.71087 22.71499 31.47920 31.49203 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 N N 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 -0.570088 -0.569786 -0.195336 -0.194036 -0.066945 0.015567 -0.528663 -0.486526 -0.472848 -0.491435 -0.541307 0.226336 0.241853 0.189926 0.255299 0.223503 0.218219 0.206032 0.222558 0.218301 0.213313 0.215819 0.190433 0.239137 0.177959 0.273861 0.257307 0.266801 0.264747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.038919 -0.038238 0.031000 0.047817 0.122980 0.270866 -0.086941 -0.057936 -0.041234 -0.085182 -0.124212 0.00000 -1.58190415e-01 -2.85877567e-01 -5.41465191e-01 1.10687091e+02 -1.76899566e+00 1.09521221e+02 1.85733741e-01 -7.19066346e-01 9.15464757e+01 -13.1934 -0.0007 0.0002 0.0005 6.0058 18.5206 64.5228 94.8019 122.8387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.4761 94.7777 122.7820 153.8998 201.2006 217.4622 240.4991 273.6355 298.1975 335.9026 402.8440 451.7670 460.6649 520.8963 563.5016 603.5087 608.8293 737.8008 742.7815 788.4307 808.3790 868.1275 887.3310 899.6703 925.9550 934.5797 951.2277 968.0847 977.8511 1006.8871 1021.3344 1039.2257 1049.8338 1054.0793 1090.9241 1100.3516 1120.6567 1139.5579 1148.1456 1155.2315 1173.0260 1194.3900 1213.0188 1234.5906 1247.5584 1262.7119 1272.9074 1275.9507 1285.8602 1294.9226 1305.6065 1310.7048 1329.5295 1345.0791 1375.3926 1377.1617 1467.8455 1468.9468 1481.0172 1484.8963 1500.2332 1636.9574 1637.8735 2846.0922 2860.3150 2941.4006 2989.1167 3000.5121 3002.4883 3004.7261 3013.8158 3030.8251 3036.2362 3042.6340 3055.8892 3064.8385 3070.9673 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