Gaussian 09 GINC-KIMIK2159 CBGUSER 000005666 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,7,9,6,8,5,11,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s7;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13522.inp" -scrdir="/scratch/" chk=000005666.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005666 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 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 5 9 8 10 11 16 6 7 27 6 8 18 19 20 9 21 22 23 24 25 26 11 12 13 14 28 15 29 15 30 31 17 32 33 34 35 36 1.4326 1.4286 1.417 1.3727 1.3622 1.4262 1.4649 1.4638 1.0204 1.5313 1.5224 1.0984 1.0971 1.0954 1.5234 1.0948 1.0965 1.0983 1.0958 1.0946 1.0967 1.3896 1.3898 1.3949 1.3949 1.0862 1.3949 1.0863 1.3947 1.0861 1.0861 1.5139 1.0951 1.0964 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 8 11 6 6 7 1 1 1 6 6 8 4 4 4 5 5 19 4 4 4 9 9 21 2 2 2 5 5 23 1 1 1 7 7 25 2 2 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 17 17 32 16 16 16 34 34 35 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 16 7 27 27 6 8 18 8 18 18 5 19 20 19 20 20 9 21 22 21 22 22 5 23 24 23 24 24 7 25 26 25 26 26 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 17 32 33 32 33 33 34 35 36 35 36 36 111.0083 116.966 117.028 110.1721 108.8406 108.8651 109.7683 107.7884 108.0434 111.0996 111.1231 108.9084 110.2107 108.879 109.195 110.7801 110.4205 107.2866 110.2569 109.5511 109.136 110.172 110.2512 107.4199 108.6683 110.128 109.2421 109.4698 110.4123 108.9129 110.3602 107.6235 109.49 109.9084 111.7691 107.5628 120.1719 119.0874 120.7407 120.9236 119.4503 119.6261 119.6252 121.1129 119.26 120.0044 121.1363 118.8501 120.0061 120.0021 119.9916 119.9975 120.0145 119.9874 109.0051 110.8799 109.484 108.7593 109.7644 108.9333 110.9729 110.5912 110.6256 108.8055 108.8463 106.8845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 10 10 10 8 8 16 16 11 11 11 7 7 7 27 27 27 6 6 6 27 27 27 1 1 1 8 8 8 18 18 18 1 1 1 6 6 6 18 18 18 4 4 4 21 21 21 22 22 22 2 2 12 12 2 2 11 11 3 3 10 10 10 10 28 28 11 11 29 29 12 12 30 30 3 3 3 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 5 5 5 9 9 9 8 8 8 10 10 11 11 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 8 18 7 25 26 5 23 24 11 12 10 13 17 32 33 5 19 20 5 19 20 9 21 22 9 21 22 4 19 20 4 19 20 4 19 20 2 23 24 2 23 24 2 23 24 1 25 26 1 25 26 1 25 26 3 13 3 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 34 35 36 34 35 36 34 35 36 59.6593 -179.2061 -61.6611 -59.7162 -179.6491 63.7172 -150.1195 -30.2165 89.3591 119.9456 -60.0002 -120.0257 59.9938 179.4031 -60.899 59.3215 56.4453 -65.253 177.9017 -62.8511 175.4507 58.6053 -56.1811 -177.5888 65.0568 63.1003 -58.3074 -175.6618 -57.8504 62.7126 -178.5749 -176.9704 -56.4074 62.3051 61.6012 -177.8357 -59.1232 59.23 -61.0817 179.0252 179.5298 59.2181 -60.675 -57.7543 -178.066 62.0409 57.5812 176.1271 -64.5191 178.6189 -62.8352 56.5186 -62.9899 55.556 174.9098 0.0689 -179.9506 -179.9862 -0.0057 179.9404 -0.5732 -0.0052 179.4812 179.992 1.1118 0.0112 -178.869 0.0104 179.8239 -179.4855 0.3279 -0.006 -179.7208 178.8998 -0.8151 -0.0049 179.7101 -179.8184 -0.1034 -179.5828 -58.7322 59.4919 59.414 -179.7354 -61.5113 -59.6744 61.1762 179.4003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8949 LenP2D= 28891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00358 0.00551 0.00724 0.00785 0.01095 0.01315 0.01400 0.01932 0.02134 0.02156 0.02164 0.02169 0.02191 0.02213 0.02286 0.02490 0.02679 0.02961 0.03273 0.04176 0.04564 0.04773 0.05018 0.05590 0.05695 0.05734 0.05755 0.05791 0.05818 0.05876 0.05992 0.06294 0.08068 0.08335 0.09225 0.09455 0.09559 0.11135 0.11235 0.11476 0.11708 0.12273 0.13381 0.14022 0.14628 0.15689 0.15922 0.15994 0.16007 0.16024 0.16067 0.16278 0.16917 0.19190 0.21477 0.21930 0.22236 0.22694 0.23132 0.23713 0.25379 0.25504 0.28318 0.29497 0.29852 0.30669 0.30989 0.32301 0.33834 0.33873 0.33963 0.34053 0.34071 0.34156 0.34212 0.34221 0.34242 0.34257 0.34273 0.34304 0.34364 0.34625 0.34985 0.35265 0.35268 0.35282 0.35635 0.37062 0.38758 0.39676 0.41232 0.43401 0.43458 0.43921 0.44553 0.46581 0.47198 0.48712 0.48916 0.50771 0.55333 RFO step: Lambda=-1.85939448D-07. 1 2 3 0.00076408 0.00000134 0.00000000 0.00000045 0.00000032 0.00000032 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.79809 2.79091 2.77393 2.65616 2.65794 2.82320 2.80190 2.80613 1.94687 2.93351 2.87719 2.10559 2.09414 2.09017 2.91967 2.08965 2.09169 2.09461 2.09877 2.08557 2.10495 2.70329 2.67424 2.66606 2.67294 2.06787 2.67218 2.06886 2.66642 2.06992 2.06917 2.88434 2.09622 2.08543 2.08940 2.08579 2.08600 1.94502 2.05808 2.04884 1.95492 1.94790 1.95114 1.91544 1.86137 1.90336 1.96900 1.90967 1.90364 1.96480 1.88596 1.90095 1.90153 1.92474 1.88377 1.95957 1.90589 1.88425 1.93090 1.89997 1.88102 1.87274 1.92592 1.91534 1.91660 1.92361 1.90944 1.92576 1.83275 1.91315 1.95861 1.92582 1.90539 2.02541 2.16768 2.08979 2.14975 2.05119 2.08009 2.09916 2.10171 2.08221 2.11192 2.05147 2.11980 2.09733 2.08472 2.10112 2.08757 2.09303 2.10254 1.85412 1.88825 1.91201 1.94565 1.95749 1.90445 1.92089 1.92712 1.93572 1.89377 1.89542 1.88994 1.01474 -3.13034 -1.07695 -1.02125 -3.13531 1.10304 -3.11158 -1.02393 1.08150 3.09539 -0.07296 -1.00214 2.21060 -3.13817 -1.04717 1.02712 0.90026 -1.20045 3.04063 -1.30254 2.87994 0.83782 -0.89800 -3.04621 1.19639 1.30304 -0.84517 -2.88575 -0.95167 1.14005 -3.07861 -3.02454 -0.93282 1.13170 1.13617 -3.05530 -0.99077 1.32786 -0.76574 -2.87050 -2.85123 1.33835 -0.76641 -0.72535 -2.81895 1.35947 0.95422 2.99151 -1.16255 3.08831 -1.15759 0.97153 -1.13102 0.90627 3.03539 0.01389 3.08321 -3.10222 -0.03290 -3.08802 0.03782 0.02589 -3.13146 3.08805 -0.05249 0.01466 -3.12587 -0.00024 3.13683 -3.12625 0.01081 0.01084 -3.14103 -3.13185 -0.00055 -0.01817 3.13376 3.12799 -0.00326 3.12852 -1.06438 1.03069 1.07530 -3.11760 -1.02253 -1.06618 1.02411 3.11917 0.00008 -0.00001 0.00002 0.00003 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00001 0.00003 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00012 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00001 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00012 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 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-0.00073 2.79838 2.79081 2.77385 2.65613 2.65820 2.82306 2.80175 2.80592 1.94677 2.93350 2.87718 2.10561 2.09417 2.09017 2.91984 2.08967 2.09172 2.09468 2.09876 2.08560 2.10496 2.70317 2.67422 2.66612 2.67299 2.06793 2.67221 2.06884 2.66649 2.06992 2.06918 2.88447 2.09615 2.08542 2.08944 2.08579 2.08600 1.94498 2.05806 2.04915 1.95524 1.94833 1.95157 1.91524 1.86148 1.90325 1.96909 1.90963 1.90378 1.96478 1.88612 1.90098 1.90142 1.92479 1.88368 1.95959 1.90591 1.88436 1.93086 1.89987 1.88103 1.87309 1.92604 1.91520 1.91644 1.92356 1.90934 1.92570 1.83291 1.91320 1.95852 1.92571 1.90545 2.02579 2.16737 2.08972 2.14969 2.05117 2.08019 2.09927 2.10146 2.08235 2.11183 2.05153 2.11982 2.09721 2.08474 2.10122 2.08763 2.09295 2.10256 1.85403 1.88842 1.91200 1.94545 1.95749 1.90459 1.92082 1.92722 1.93565 1.89386 1.89539 1.88993 1.01514 -3.12988 -1.07632 -1.02149 -3.13551 1.10266 -3.11069 -1.02296 1.08232 3.09351 -0.07463 -1.00194 2.21070 -3.13962 -1.04881 1.02574 0.90006 -1.20059 3.04048 -1.30392 2.87862 0.83651 -0.89759 -3.04577 1.19677 1.30463 -0.84356 -2.88420 -0.95171 1.14012 -3.07870 -3.02465 -0.93283 1.13155 1.13585 -3.05551 -0.99114 1.32863 -0.76523 -2.86973 -2.85058 1.33875 -0.76575 -0.72459 -2.81844 1.36024 0.95396 2.99136 -1.16277 3.08805 -1.15774 0.97132 -1.13135 0.90604 3.03510 0.01346 3.08289 -3.10284 -0.03341 -3.08778 0.03836 0.02635 -3.13070 3.08834 -0.05241 0.01486 -3.12589 -0.00032 3.13672 -3.12662 0.01041 0.01103 -3.14087 -3.13143 -0.00015 -0.01842 3.13354 3.12777 -0.00345 3.12774 -1.06503 1.03004 1.07447 -3.11830 -1.02323 -1.06704 1.02337 3.11845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.003264 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738438e-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 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 17 5 9 8 10 11 16 6 7 27 6 8 18 19 20 9 21 22 23 24 25 26 11 12 13 14 28 15 29 15 30 31 17 32 33 34 35 36 1.4807 1.4769 1.4679 1.4056 1.4065 1.494 1.4827 1.4849 1.0302 1.5523 1.5225 1.1142 1.1082 1.1061 1.545 1.1058 1.1069 1.1084 1.1106 1.1036 1.1139 1.4305 1.4151 1.4108 1.4145 1.0943 1.4141 1.0948 1.411 1.0954 1.095 1.5263 1.1093 1.1036 1.1057 1.1037 1.1039 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 8 11 6 6 7 1 1 1 6 6 8 4 4 4 5 5 19 4 4 4 9 9 21 2 2 2 5 5 23 1 1 1 7 7 25 2 2 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 17 17 32 16 16 16 34 34 35 1 2 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 16 7 27 27 6 8 18 8 18 18 5 19 20 19 20 20 9 21 22 21 22 22 5 23 24 23 24 24 7 25 26 25 26 26 11 12 12 10 13 13 14 28 28 15 29 29 15 30 30 14 31 31 17 32 33 32 33 33 34 35 36 35 36 36 111.4412 117.9194 117.3897 112.0085 111.6066 111.7918 109.7465 106.6485 109.0547 112.8155 109.4162 109.0705 112.575 108.0577 108.9165 108.9499 110.2797 107.932 112.2754 109.1997 107.9598 110.6322 108.8603 107.7748 107.2999 110.3472 109.7411 109.8133 110.2149 109.4027 110.3377 105.0089 109.6156 112.2198 110.3416 109.1709 116.0475 124.1989 119.7361 123.1718 117.5244 119.1805 120.273 120.4193 119.3016 121.0041 117.5404 121.4555 120.1684 119.4456 120.3855 119.6092 119.9218 120.4664 106.2335 108.1888 109.5502 111.4773 112.1558 109.1172 110.0586 110.4159 110.9083 108.5052 108.5996 108.2858 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 5 5 5 10 10 10 8 8 16 16 11 11 11 7 7 7 27 27 27 6 6 6 27 27 27 1 1 1 8 8 8 18 18 18 1 1 1 6 6 6 18 18 18 4 4 4 21 21 21 22 22 22 2 2 12 12 2 2 11 11 3 3 10 10 10 10 28 28 11 11 29 29 12 12 30 30 3 3 3 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 5 5 5 9 9 9 8 8 8 10 10 11 11 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 8 18 7 25 26 5 23 24 11 12 10 13 17 32 33 5 19 20 5 19 20 9 21 22 9 21 22 4 19 20 4 19 20 4 19 20 2 23 24 2 23 24 2 23 24 1 25 26 1 25 26 1 25 26 3 13 3 13 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 34 35 36 34 35 36 34 35 58.1406 -179.3553 -61.7045 -58.5136 -179.64 63.1995 -178.2802 -58.6666 61.9653 177.3531 -4.18 -57.4185 126.6582 -179.8039 -59.9984 58.8498 51.5811 -68.7806 174.215 -74.6301 165.0082 48.0038 -51.4519 -174.5352 68.5483 74.6585 -48.4249 -165.3413 -54.5266 65.3201 -176.3913 -173.2934 -53.4468 64.8419 65.0977 -175.0557 -56.767 76.0809 -43.8737 -164.4677 -163.3636 76.6817 -43.9122 -41.5594 -161.5141 77.892 54.673 171.4009 -66.6094 176.9472 -66.3249 55.6648 -64.8025 51.9254 173.9151 0.7959 176.6549 -177.7439 -1.8849 -176.9303 2.167 1.4834 -179.4193 176.9319 -3.0072 0.8401 -179.099 -0.0138 179.7268 -179.1211 0.6195 0.6213 -179.968 -179.442 -0.0313 -1.0411 179.5515 179.2207 -0.1867 179.251 -60.9844 59.054 61.6101 -178.6253 -58.5868 -61.0876 58.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,13,12,7,9,6,8,5,11,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s7;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759502 0.000000 3.646682 2.779610 0.000000 2.845125 4.845797 6.457890 0.000000 1.432583 2.388848 4.329601 2.457757 0.000000 2.425060 3.750367 5.676448 1.464898 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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|35 H 1S|2S|36 H 1S|2S 1.13230 0.85942 0.94063 0.90476 1.11127 1.00191 1.33247 0.30953 0.18630 0.45801 1.13216 0.85955 0.93176 0.89427 0.99603 1.31615 1.17639 0.15861 0.41012 0.37529 1.13217 0.85953 0.93368 0.89286 1.29945 1.04756 1.13887 0.41229 0.18954 0.34771 1.15938 0.83091 0.84442 0.72590 1.05059 0.95257 1.04407 0.29016 0.10882 0.21776 1.17436 0.81397 0.74655 0.50447 0.91163 0.73570 0.93503 0.06723 -0.02057 0.13349 1.17425 0.81420 0.73155 0.61321 0.81929 0.91692 0.92928 0.09521 0.19895 0.18976 1.17426 0.81424 0.73386 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0.000000 1.480686 2.408753 4.954075 2.524949 0.000000 2.481003 3.796479 6.450967 1.482701 1.552347 0.000000 2.480810 5.177255 7.398942 1.484939 2.905380 2.460408 0.000000 2.408803 1.467902 4.285964 3.874931 1.522542 2.561424 4.288911 0.000000 1.476888 4.256857 6.134699 2.516241 2.443847 2.895051 1.545025 3.750142 0.000000 4.207756 1.405580 2.495290 6.234956 3.730291 4.992997 6.501285 2.462223 5.581996 0.000000 5.107579 2.405806 1.406521 7.316917 4.803719 6.194629 7.476110 3.750828 6.365536 1.430517 0.000000 4.971214 2.492852 3.769456 6.746126 4.388667 5.356580 7.125359 2.892470 6.419257 1.415146 2.461146 0.000000 6.429087 3.701501 2.408889 8.625018 6.107609 7.426398 8.815729 4.911882 7.731293 2.450466 1.410818 2.820592 0.000000 6.327473 3.767764 4.242293 8.157125 5.797121 6.756474 8.527967 4.306541 7.780165 2.453875 2.838004 1.414461 2.441747 0.000000 6.958871 4.239426 3.718015 9.001761 6.532484 7.675906 9.288966 5.144198 8.360877 2.836960 2.458694 2.449005 1.414054 1.411011 0.000000 4.352468 2.953389 1.493972 6.870647 4.616752 6.169029 6.633234 4.274240 5.221755 3.123628 2.478632 4.461901 3.584128 5.152797 4.804182 0.000000 5.188251 4.186119 2.415894 7.478072 5.497051 7.009218 7.177883 5.458174 5.714246 4.506577 3.736398 5.885381 4.707909 6.537328 6.046454 1.526326 0.000000 2.123954 2.502257 4.636948 2.824341 1.114231 2.191181 3.305556 2.160606 2.703953 3.875998 4.729597 4.754712 6.083972 6.111815 6.677552 4.362328 5.002659 0.000000 2.764229 4.155420 6.919329 2.108335 2.180621 1.108171 2.762715 2.753009 3.327350 5.190623 6.493128 5.320949 7.636882 6.683697 7.728454 6.620526 7.610135 3.099652 0.000000 3.440731 4.058470 6.686536 2.117811 2.196228 1.106072 3.406725 2.861680 3.884361 5.145387 6.363048 5.399500 7.526697 6.747328 7.700001 6.630418 7.454157 2.510750 1.790588 0.000000 3.441421 6.144326 8.202430 2.123166 3.897085 3.408597 1.105794 5.338899 2.194062 7.499358 8.401019 8.187961 9.767205 9.591141 10.308278 7.361723 7.728026 4.104159 3.766776 4.222502 0.000000 2.759978 5.507123 7.855121 2.108044 3.332860 2.759166 1.106876 4.478798 2.172079 6.724969 7.786391 7.183852 9.061854 8.558261 9.412690 7.075642 7.771247 4.007182 2.599646 3.763885 1.787527 0.000000 2.522086 2.124807 4.767750 4.235204 2.165820 2.949302 4.433354 1.108417 3.945219 2.754542 4.079123 2.860835 5.106742 4.212994 5.172152 4.631397 5.944137 3.065517 2.721148 3.433201 5.530006 4.354166 0.000000 3.373278 2.118853 4.796412 4.134845 2.172604 2.697466 4.869301 1.110620 4.585441 2.769603 4.111384 2.845158 5.118543 4.189426 5.159208 5.066496 6.220607 2.624746 2.883673 2.561570 5.896738 5.065500 1.811070 0.000000 2.059958 4.846407 6.461701 3.476382 3.358908 3.874998 2.212410 4.468751 1.103637 6.070936 6.748722 6.921276 8.076527 8.223719 8.741154 5.356191 5.797024 3.681706 4.113393 4.915250 2.607237 2.490853 4.469171 5.409199 0.000000 2.127554 4.344311 5.901160 2.839910 2.723682 3.321092 2.196437 4.090701 1.113889 5.714033 6.337237 6.712710 7.741081 8.054563 8.507978 5.003137 5.235880 2.505858 4.023284 4.117663 2.516670 3.099659 4.533927 4.863451 1.807251 0.000000 3.416139 5.153418 7.381161 1.030240 2.878554 2.093985 2.098167 4.286245 2.872804 6.499873 7.476142 7.129209 8.811315 8.528771 9.283608 6.942110 7.377401 2.768558 2.973506 2.366941 2.378530 2.975086 4.852663 4.473523 3.888833 2.788513 0.000000 4.763663 2.768186 4.671241 6.224529 4.081279 4.777649 6.692349 2.570474 6.202645 2.183623 3.457342 1.094271 3.914786 2.170978 3.434749 5.200050 6.625512 4.628203 4.588997 4.781520 7.780950 6.651117 2.365412 2.324001 6.758066 6.615948 6.698433 0.000000 7.194904 4.552838 2.582516 9.461185 6.951711 8.332308 9.594246 5.861770 8.418282 3.429629 2.148793 3.915036 1.094796 3.444451 2.194046 3.763606 4.616212 6.825989 8.603145 8.447151 10.497958 9.892576 6.096688 6.113871 8.707635 8.339420 9.587718 5.009287 0.000000 7.044961 4.659637 5.337578 8.703685 6.473331 7.257757 9.132363 4.952192 8.511604 3.441573 3.933316 2.173430 3.438421 1.095354 2.180432 6.221707 7.624532 6.883824 7.059965 7.190561 10.218554 9.070441 4.734067 4.697186 8.962727 8.866985 9.135227 2.488500 4.359332 0.000000 8.038072 5.333823 4.585610 10.080843 7.621458 8.738511 10.373392 6.217385 9.443616 3.931882 3.446415 3.443938 2.177875 2.180964 1.094955 5.701423 6.862405 7.764854 8.759456 8.733124 11.397161 10.473500 6.203903 6.184209 9.798357 9.592902 10.365542 4.340969 2.531586 2.520239 0.000000 4.740510 3.510199 2.120622 7.472108 5.207268 6.739990 7.099363 4.739973 5.666903 3.435631 2.746024 4.593082 3.581913 5.128971 4.717212 1.109273 2.190882 5.147660 7.040517 7.289193 7.854360 7.401049 4.852041 5.593256 5.626456 5.611658 7.662738 5.356674 3.702730 6.149962 5.530302 0.000000 3.255340 2.245327 2.133826 5.787272 3.565062 5.113824 5.542032 3.385613 4.156415 2.862328 2.756658 4.201743 4.067717 5.155389 5.107531 1.103562 2.194990 3.376428 5.570013 5.641997 6.300058 5.983841 3.768017 4.275523 4.362706 4.001879 5.902692 4.741890 4.489348 6.178040 6.106261 1.802819 0.000000 5.113889 4.739525 3.393038 7.442855 5.684619 7.150768 6.938805 5.853221 5.422778 5.225189 4.609617 6.588666 5.619984 7.322687 6.913060 2.170206 1.105663 5.247025 7.727298 7.723085 7.387139 7.517030 6.249163 6.727316 5.325988 4.943579 7.365086 7.242279 5.561188 8.389693 7.743796 2.543350 2.547022 0.000000 5.205912 4.180794 2.666898 7.145235 5.298318 6.739851 6.995549 5.399648 5.622306 4.662278 4.004214 6.070326 5.056728 6.804501 6.379852 2.173310 1.103750 4.607978 7.471186 7.072700 7.490793 7.712444 6.065489 6.049495 5.871721 4.978244 6.905281 6.756137 5.015258 7.891960 7.229662 3.105037 2.536299 1.793161 0.000000 6.237481 4.971216 2.658091 8.558285 6.510246 8.035540 8.276460 6.331442 6.808850 5.032399 3.997578 6.345494 4.677944 6.784406 6.073985 2.179621 1.103863 6.019266 8.616010 8.436369 8.830268 8.850525 6.787762 7.036170 6.858084 6.337679 8.449681 7.197741 4.331101 7.869743 6.753507 2.536031 3.110356 1.794316 1.789227 0.000000 0.7473702 0.2374689 0.1885055 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= 202 202 203 203 203 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8790 LenP2D= 28168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.826566462374 -785.912150899999 -0.085584437625 -786.088273783136 -0.176122883136 -786.099794588509 -0.011520805373 -786.106350027796 -0.006555439288 -786.106950705177 -0.000600677380 -786.106983914390 -0.000033209214 -786.106987958748 -0.000004044358 -786.106784279993 0.000203678755 -786.106784780955 -0.000000500962 -786.106784769704 0.000000011251 -786.106784901462 -0.000000131758 -786.106784908871 -0.000000007410 -786.106784909180 -0.000000000308 -786.106784909251 -0.000000000071 -786.106784909240 0.000000000010 -786.106784909 16 7.836022305158e+02 -4.347808018330e+03 1.521967573722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954434. IVT= 152158 IEndB= 152158 NGot= 2818572288 MDV= 2582182415 LenX= 2582182415 LenY= 2582138710 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58487950e-01 -5.90884384e-02 -5.62362746e-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 35 36 8 8 8 7 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 1 1 0.021710596 0.014157649 -0.011348486 -0.003893224 0.019475031 0.028301558 -0.017442774 0.008042727 0.030934714 -0.011674946 -0.007645748 -0.008928373 0.014082527 -0.016809440 -0.005769622 -0.000389844 -0.008796689 0.004970685 -0.007351086 0.005274751 0.003599455 -0.012923573 -0.003572227 -0.008610684 -0.008725519 0.018740525 -0.005035243 -0.006425552 -0.013386268 0.002272043 0.013901678 0.007667099 -0.006201075 0.010502892 -0.012042170 -0.003501964 0.013900776 -0.000702564 -0.003844041 0.005587394 -0.012051637 -0.003078875 0.011065423 0.002015780 -0.004002536 -0.006233602 0.016122822 -0.013815598 -0.003175060 0.000049665 0.007634541 -0.004552984 -0.005000059 0.010045383 0.002716917 0.002264047 -0.005107114 -0.000823059 -0.007471217 0.001417960 -0.007220121 0.003170952 0.000954676 0.002379090 0.000723930 -0.005411561 0.000390957 0.000183733 -0.007919771 -0.005014130 -0.010613332 -0.000749557 0.005068704 0.006734631 -0.000826884 -0.006106303 -0.002119856 0.010709014 -0.007542032 -0.004408151 0.008768953 -0.005105609 -0.004123888 0.002014331 -0.000149473 0.006789442 0.000282502 0.003199705 -0.005552399 -0.001337535 0.006086619 0.000579478 -0.002108517 0.009217246 0.001398969 -0.005853141 -0.003132587 -0.004353874 -0.007379202 -0.000588655 0.004430524 -0.005666793 -0.005409428 -0.002843511 0.000854091 0.004069037 0.003671276 0.003736665 0.030934714 0.008784706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.137325245873 -786.137344516609 -0.000019270736 -786.137344337124 0.000000179484 -786.137344644523 -0.000000307398 -786.137344655211 -0.000000010688 -786.137344659367 -0.000000004156 -786.137344659633 -0.000000000266 -786.137344659662 -0.000000000028 -786.137344659632 0.000000000030 -786.137344660 9 7.822969252332e+02 -4.263441832378e+03 1.480556330193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240954434. IVT= 152158 IEndB= 152158 NGot= 2818572288 MDV= 2582182415 LenX= 2582182415 LenY= 2582138710 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790985 -18.765948 -18.763818 -13.993268 -9.959947 -9.959538 -9.956803 -9.950292 -9.945083 -9.932496 -9.930269 -9.928398 -9.903322 -9.900401 -9.896873 -9.896526 -9.878230 -0.971660 -0.938505 -0.933549 -0.830224 -0.767497 -0.728221 -0.689499 -0.674587 -0.656733 -0.638742 -0.610799 -0.577976 -0.554258 -0.541835 -0.528982 -0.521015 -0.481714 -0.453720 -0.451449 -0.448223 -0.431193 -0.415444 -0.410652 -0.407552 -0.397550 -0.395028 -0.391664 -0.381543 -0.359409 -0.357717 -0.340298 -0.336526 -0.328471 -0.326060 -0.325385 -0.317907 -0.315164 -0.305751 -0.286909 -0.278035 -0.272030 -0.268631 -0.227355 -0.223944 -0.203130 -0.179531 -0.170963 -0.028355 -0.020959 0.033940 0.048191 0.064930 0.074409 0.085368 0.087430 0.099468 0.105356 0.110864 0.116026 0.120842 0.128859 0.133290 0.135960 0.141202 0.153235 0.155601 0.160556 0.163759 0.168677 0.173176 0.176626 0.182460 0.183299 0.193587 0.198860 0.200108 0.208673 0.213120 0.217291 0.222578 0.231770 0.242346 0.254493 0.257999 0.268867 0.273707 0.285546 0.286796 0.289855 0.299183 0.305351 0.310672 0.314218 0.320461 0.326539 0.341639 0.349937 0.351929 0.355188 0.364453 0.371852 0.374376 0.380346 0.384522 0.396434 0.399148 0.407561 0.414584 0.415264 0.425368 0.441161 0.449281 0.461855 0.468507 0.473692 0.493632 0.511750 0.515690 0.524569 0.538264 0.577500 0.606707 0.616488 0.626504 0.637884 0.653269 0.662683 0.711032 0.722922 0.771563 0.796647 0.804529 0.827990 0.845387 0.857868 0.875013 0.890065 0.907575 0.915698 0.925683 0.936090 0.941080 0.966540 0.970314 0.992795 0.997956 1.002547 1.011437 1.017930 1.040084 1.049238 1.086648 1.088736 1.092446 1.101886 1.121127 1.135686 1.146078 1.151399 1.154578 1.188350 1.192588 1.222398 1.247499 1.264114 1.299342 1.310030 1.370380 1.445496 1.465335 1.528354 1.754312 1.775515 1.818208 22.286099 22.445313 22.519932 22.523844 22.541852 22.583837 22.590719 22.616689 22.639328 22.649488 22.655080 22.673737 22.780550 31.493970 41.534942 41.570466 41.580363 29.115815 29.117983 29.117043 22.049263 15.956068 15.957402 15.958054 15.955967 15.958670 15.957819 15.959617 15.958290 15.954753 15.955907 15.955505 15.955353 15.956731 2.475807 2.405615 2.545971 1.867086 1.570512 1.558192 1.555839 1.684709 1.640799 1.733199 1.647914 1.603070 1.573511 1.455515 1.377416 1.554334 1.422971 1.286999 1.271993 1.506604 1.320962 1.210797 1.292948 1.303607 1.250053 1.317330 1.433165 1.277799 1.339286 1.381062 1.319637 1.377941 1.247548 1.304713 1.469315 1.377541 1.322917 1.310970 1.919875 1.787884 1.990832 1.650689 1.812459 2.127541 1.680768 1.834481 1.908046 1.488435 1.618655 2.053811 1.872894 1.414416 1.956141 1.328826 1.326144 1.349904 1.422991 1.629284 1.268882 1.342524 1.314564 1.370670 1.405745 1.189842 1.305002 1.535132 1.228788 1.345350 1.315486 1.299127 1.685800 1.432359 1.329993 1.558089 1.423552 1.473457 1.484545 1.548634 1.600026 1.524101 1.874201 1.254971 1.361750 1.470427 1.229740 1.610165 1.572078 1.400331 1.461405 1.336292 1.470055 1.516017 1.666287 1.958133 1.764020 1.689623 1.448159 1.966216 1.896316 1.972056 1.748981 1.716981 1.600032 2.009973 1.932599 2.272110 1.862693 1.914627 1.987643 1.836707 1.768919 2.366634 1.825940 2.089831 2.375414 2.144880 2.001404 2.000740 2.117634 1.717973 1.937758 2.142571 3.006273 2.215856 2.182018 1.997484 2.115034 3.012737 2.385842 2.301333 2.639466 2.664217 2.733680 2.744581 2.767107 2.784295 2.937506 2.915017 2.904427 2.952927 2.911963 2.924768 2.852742 2.898843 2.898213 2.930364 2.946177 2.815012 2.875178 2.869280 2.770033 2.598240 2.603536 2.601162 2.718485 2.733001 2.816116 2.711280 2.852912 2.630237 2.881181 2.700594 2.819436 2.734310 3.102509 2.668980 2.867399 3.194931 2.988917 2.979509 3.330650 5.207750 5.398236 5.396756 57.408416 57.408966 57.405579 57.411637 57.407530 57.396657 57.396030 57.389612 57.381469 57.386937 57.392184 57.395644 57.382137 80.072879 105.845944 105.841706 105.841553 7.822969252332D+02 PT5042S 2017-04-14T01:40:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 H H -0.236599 -0.250318 -0.253660 -0.224583 -0.001870 -0.482616 -0.448765 -0.341418 -0.300564 0.222381 0.252025 -0.339165 -0.359266 -0.244244 -0.238820 -0.227590 -0.696519 0.206448 0.223286 0.230783 0.224201 0.229384 0.205352 0.193823 0.213272 0.185656 0.245045 0.238939 0.243393 0.229634 0.229772 0.189285 0.207899 0.203315 0.246029 0.226077 0.00000 -9.95954 -9.95680 -9.95029 -9.94508 -9.93250 -9.93027 -9.92840 -9.90332 -9.90040 -9.89687 -9.89653 -9.87823 -0.97166 -0.93851 -0.93355 -0.83022 -0.76750 -0.72822 -0.68950 -0.67459 -0.65673 -0.63874 -0.61080 -0.57798 -0.55426 -0.54183 -0.52898 -0.52101 -0.48171 -0.45372 -0.45145 -0.44822 -0.43119 -0.41544 -0.41065 -0.40755 -0.39755 -0.39503 -0.39166 -0.38154 -0.35941 -0.35772 -0.34030 -0.33653 -0.32847 -0.32606 -0.32539 -0.31791 -0.31516 -0.30575 -0.28691 -0.27804 -0.27203 -0.26863 -0.22735 -0.22394 -0.20313 -0.17953 -0.17096 -0.02836 -0.02096 0.03394 0.04819 0.06493 0.07441 0.08537 0.08743 0.09947 0.10536 0.11086 0.11603 0.12084 0.12886 0.13329 0.13596 0.14120 0.15324 0.15560 0.16056 0.16376 0.16868 0.17318 0.17663 0.18246 0.18330 0.19359 0.19886 0.20011 0.20867 0.21312 0.21729 0.22258 0.23177 0.24235 0.25449 0.25800 0.26887 0.27371 0.28555 0.28680 0.28986 0.29918 0.30535 0.31067 0.31422 0.32046 0.32654 0.34164 0.34994 0.35193 0.35519 0.36445 0.37185 0.37438 0.38035 0.38452 0.39643 0.39915 0.40756 0.41458 0.41526 0.42537 0.44116 0.44928 0.46185 0.46851 0.47369 0.49363 0.51175 0.51569 0.52457 0.53826 0.57750 0.60671 0.61649 0.62650 0.63788 0.65327 0.66268 0.71103 0.72292 0.77156 0.79665 0.80453 0.82799 0.84539 0.85787 0.87501 0.89006 0.90757 0.91570 0.92568 0.93609 0.94108 0.96654 0.97031 0.99280 0.99796 1.00255 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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|35 H 1S|2S|36 H 1S|2S 1.13243 0.85932 0.94774 0.91913 1.08027 1.16645 1.15131 0.30360 0.34334 0.36763 1.13232 0.85936 0.94244 0.91268 0.97510 1.17158 1.28714 0.18490 0.36155 0.44968 1.13234 0.85939 0.94180 0.91550 1.21723 1.04148 1.16660 0.36521 0.24661 0.40632 1.15939 0.83097 0.84013 0.73471 1.02454 1.07669 0.93215 0.26765 0.30239 0.09583 1.17444 0.81396 0.74301 0.54318 0.88700 0.83294 0.82864 0.03110 0.06001 0.08282 1.17431 0.81423 0.73001 0.62877 0.80096 0.88240 0.95465 0.07776 0.12837 0.27336 1.17432 0.81428 0.73324 0.61029 0.90711 0.85172 0.87801 0.15262 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3.4786 -5335.0277 -1749.6294 -329.0267 -448.9988 -126.2853 -183.6000 -110.4768 -104.6941 -124.7153 -1271.4212 -966.9270 -352.7637 -31.8700 -54.0866 -42.4566 0 -786.1373447 3.644E-9 2.969E-5 1.5934747,2.6839882,-4.2774629,-6.3418585,-4.3144088,-0.3528083 C01 [X(C13H19N1O3)] -1.0314229 -0.1798785 -0.1161486 @ -0.000062567 0.000034648 -0.000043948 -0.000001129 -0.000076917 0.000024158 -0.000054974 0.000043037 -0.000051650 0.000059131 0.000065458 -0.000000712 0.000045289 -0.000047293 0.000011032 -0.000050276 -0.000012934 0.000015839 -0.000033612 -0.000063503 0.000027467 -0.000006025 0.000016452 0.000023673 0.000062288 0.000030727 -0.000023412 0.000074532 0.000078096 0.000055692 -0.000032841 -0.000087840 -0.000025341 0.000009191 0.000016996 0.000027357 0.000066902 0.000017547 0.000014582 0.000004065 -0.000053371 -0.000027994 -0.000011608 0.000027771 0.000007773 0.000029128 -0.000029152 -0.000031968 0.000002808 0.000016004 0.000025610 -0.000017918 0.000001864 0.000000859 0.000015554 -0.000001184 0.000002624 -0.000000490 -0.000001321 0.000002156 -0.000003350 0.000005686 0.000004749 -0.000000897 0.000004038 -0.000002901 -0.000017851 -0.000008813 -0.000013539 0.000011308 0.000018385 0.000000540 -0.000010796 0.000004440 -0.000005875 -0.000008765 -0.000003679 0.000005517 -0.000022377 -0.000027441 -0.000011241 -0.000047457 0.000010212 -0.000013846 0.000002976 -0.000009277 -0.000011356 -0.000002105 -0.000000504 0.000003356 0.000008084 -0.000000274 0.000013249 -0.000016492 0.000024360 0.000018832 0.000010708 -0.000002225 0.000004411 -0.000001987 0.000007350 -0.000019051 0.000000778 0.000005112 -0.000000983 0.000000776 -0.000002456 -0.000005661 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,13,12,7,9,6,8,5,11,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s7;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000005666 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,7,9,6,8,5,11,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s7;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8985.inp" -scrdir="/scratch/" chk=000005666-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 000005666 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 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000056 0.087433 0.028872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.418932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.4512204223 208 484 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,13,12,7,9,6,8,5,11,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s7;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949597 0.000000 5.102531 2.818657 0.000000 2.911348 4.927037 7.357017 0.000000 1.480685 2.408753 4.954075 2.524949 0.000000 2.481003 3.796480 6.450967 1.482700 1.552348 0.000000 2.480809 5.177255 7.398941 1.484940 2.905380 2.460408 0.000000 2.408803 1.467903 4.285964 3.874931 1.522542 2.561424 4.288911 0.000000 1.476889 4.256858 6.134699 2.516242 2.443848 2.895051 1.545025 3.750142 0.000000 4.207756 1.405580 2.495290 6.234956 3.730291 4.992998 6.501285 2.462223 5.581997 0.000000 5.107578 2.405805 1.406521 7.316916 4.803718 6.194628 7.476109 3.750827 6.365536 1.430517 0.000000 4.971214 2.492852 3.769456 6.746126 4.388667 5.356580 7.125359 2.892471 6.419258 1.415146 2.461145 0.000000 6.429087 3.701501 2.408889 8.625018 6.107609 7.426399 8.815729 4.911882 7.731294 2.450466 1.410818 2.820592 0.000000 6.327473 3.767764 4.242294 8.157125 5.797121 6.756475 8.527968 4.306542 7.780166 2.453876 2.838004 1.414462 2.441747 0.000000 6.958870 4.239425 3.718015 9.001761 6.532483 7.675906 9.288965 5.144198 8.360877 2.836959 2.458693 2.449004 1.414054 1.411011 0.000000 4.352468 2.953388 1.493972 6.870647 4.616752 6.169029 6.633234 4.274241 5.221755 3.123629 2.478633 4.461901 3.584129 5.152797 4.804182 0.000000 5.188251 4.186118 2.415894 7.478072 5.497051 7.009218 7.177883 5.458174 5.714246 4.506578 3.736399 5.885381 4.707909 6.537329 6.046454 1.526326 0.000000 2.123954 2.502257 4.636948 2.824341 1.114231 2.191181 3.305555 2.160606 2.703953 3.875999 4.729597 4.754712 6.083972 6.111815 6.677551 4.362328 5.002658 0.000000 2.764230 4.155421 6.919329 2.108335 2.180622 1.108172 2.762715 2.753010 3.327351 5.190624 6.493128 5.320950 7.636883 6.683697 7.728454 6.620526 7.610135 3.099653 0.000000 3.440731 4.058471 6.686536 2.117810 2.196229 1.106072 3.406725 2.861680 3.884362 5.145388 6.363048 5.399500 7.526698 6.747329 7.700001 6.630419 7.454157 2.510751 1.790589 0.000000 3.441422 6.144326 8.202430 2.123166 3.897085 3.408597 1.105794 5.338900 2.194062 7.499359 8.401019 8.187962 9.767206 9.591142 10.308278 7.361723 7.728026 4.104159 3.766776 4.222502 0.000000 2.759978 5.507124 7.855121 2.108045 3.332860 2.759167 1.106876 4.478799 2.172080 6.724970 7.786391 7.183853 9.061855 8.558262 9.412690 7.075643 7.771247 4.007182 2.599647 3.763885 1.787528 0.000000 2.522086 2.124808 4.767750 4.235203 2.165819 2.949303 4.433353 1.108418 3.945219 2.754543 4.079123 2.860836 5.106743 4.212995 5.172153 4.631398 5.944137 3.065517 2.721148 3.433201 5.530006 4.354166 0.000000 3.373278 2.118854 4.796412 4.134844 2.172604 2.697466 4.869301 1.110620 4.585441 2.769604 4.111384 2.845159 5.118544 4.189426 5.159208 5.066497 6.220607 2.624746 2.883674 2.561570 5.896739 5.065501 1.811071 0.000000 2.059958 4.846408 6.461701 3.476383 3.358908 3.874999 2.212410 4.468752 1.103638 6.070937 6.748722 6.921277 8.076527 8.223720 8.741154 5.356191 5.797024 3.681706 4.113394 4.915250 2.607237 2.490853 4.469171 5.409199 0.000000 2.127554 4.344312 5.901160 2.839911 2.723682 3.321092 2.196437 4.090702 1.113889 5.714033 6.337236 6.712710 7.741082 8.054564 8.507978 5.003137 5.235880 2.505858 4.023285 4.117664 2.516670 3.099659 4.533927 4.863451 1.807250 0.000000 3.416139 5.153418 7.381161 1.030240 2.878555 2.093984 2.098167 4.286245 2.872803 6.499874 7.476142 7.129209 8.811315 8.528772 9.283607 6.942110 7.377401 2.768558 2.973506 2.366941 2.378530 2.975086 4.852663 4.473523 3.888833 2.788513 0.000000 4.763662 2.768186 4.671240 6.224529 4.081279 4.777649 6.692349 2.570474 6.202645 2.183623 3.457342 1.094272 3.914786 2.170978 3.434748 5.200050 6.625511 4.628203 4.588998 4.781520 7.780950 6.651118 2.365412 2.324002 6.758066 6.615948 6.698434 0.000000 7.194905 4.552838 2.582517 9.461185 6.951711 8.332308 9.594246 5.861770 8.418282 3.429629 2.148794 3.915036 1.094796 3.444451 2.194046 3.763607 4.616212 6.825989 8.603146 8.447151 10.497958 9.892577 6.096689 6.113872 8.707635 8.339420 9.587718 5.009288 0.000000 7.044961 4.659637 5.337578 8.703685 6.473331 7.257757 9.132362 4.952192 8.511605 3.441573 3.933316 2.173430 3.438421 1.095354 2.180432 6.221708 7.624532 6.883824 7.059966 7.190561 10.218555 9.070442 4.734067 4.697186 8.962727 8.866985 9.135227 2.488500 4.359333 0.000000 8.038072 5.333823 4.585610 10.080843 7.621458 8.738512 10.373392 6.217385 9.443616 3.931882 3.446416 3.443938 2.177875 2.180964 1.094956 5.701424 6.862405 7.764855 8.759457 8.733125 11.397162 10.473500 6.203904 6.184209 9.798358 9.592903 10.365542 4.340969 2.531586 2.520239 0.000000 4.740510 3.510199 2.120622 7.472108 5.207268 6.739990 7.099363 4.739973 5.666902 3.435631 2.746025 4.593082 3.581913 5.128972 4.717212 1.109273 2.190882 5.147660 7.040518 7.289193 7.854360 7.401049 4.852041 5.593256 5.626456 5.611657 7.662738 5.356674 3.702731 6.149962 5.530303 0.000000 3.255341 2.245327 2.133826 5.787272 3.565062 5.113824 5.542032 3.385614 4.156415 2.862329 2.756658 4.201743 4.067717 5.155390 5.107530 1.103562 2.194989 3.376428 5.570014 5.641998 6.300058 5.983842 3.768018 4.275523 4.362706 4.001879 5.902692 4.741890 4.489348 6.178040 6.106262 1.802819 0.000000 5.113890 4.739525 3.393038 7.442856 5.684618 7.150768 6.938804 5.853221 5.422778 5.225190 4.609618 6.588667 5.619985 7.322688 6.913060 2.170206 1.105663 5.247025 7.727299 7.723085 7.387139 7.517030 6.249164 6.727316 5.325988 4.943579 7.365086 7.242279 5.561189 8.389693 7.743797 2.543350 2.547022 0.000000 5.205912 4.180794 2.666899 7.145236 5.298318 6.739851 6.995550 5.399648 5.622306 4.662278 4.004214 6.070326 5.056728 6.804502 6.379852 2.173310 1.103750 4.607978 7.471187 7.072700 7.490793 7.712445 6.065490 6.049496 5.871721 4.978245 6.905282 6.756137 5.015258 7.891961 7.229663 3.105037 2.536299 1.793161 0.000000 6.237481 4.971215 2.658091 8.558285 6.510245 8.035540 8.276459 6.331441 6.808850 5.032399 3.997578 6.345494 4.677943 6.784406 6.073985 2.179621 1.103863 6.019266 8.616010 8.436368 8.830267 8.850525 6.787763 7.036170 6.858083 6.337679 8.449681 7.197741 4.331101 7.869743 6.753507 2.536031 3.110355 1.794316 1.789227 0.000000 C13H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,15,14,13,12,7,9,6,8,5,11,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s2s5;s1s7;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s12;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7473701 0.2374689 0.1885055 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= 9870 NPrTT= 49869 LenC2= 8790 LenP2D= 28168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.877775513128 -785.944157530612 -0.066382017484 -786.104175783764 -0.160018253153 -786.122229299146 -0.018053515382 -786.135845776900 -0.013616477754 -786.137187999950 -0.001342223050 -786.137233515601 -0.000045515651 -786.137242122250 -0.000008606649 -786.137303701087 -0.000061578837 -786.137303648958 0.000000052129 -786.137304022959 -0.000000374001 -786.137304112216 -0.000000089258 -786.137304123040 -0.000000010824 -786.137304123296 -0.000000000257 -786.137304123329 -0.000000000032 -786.137304123306 0.000000000023 -786.137304123 16 7.822971909488e+02 -4.263442403010e+03 1.480556687515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.75D+02 8.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 8.24D+01 1.99D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 3.82D-01 4.69D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 9.74D-05 8.60D-04. 60 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.31D-08 7.61D-06. 3 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.39D-12 8.68D-08. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 5.51D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.515 15.881 173.301 -2.187 -4.064 102.976 313.773 22.718 303.248 -7.266 -20.160 175.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2267.700S 2017-04-14T01:50:24.000+02:00 -18.79099 -18.76596 -18.76381 -13.99328 -9.95994 -9.95954 -9.95680 -9.95028 -9.94507 -9.93249 -9.93027 -9.92840 -9.90331 -9.90039 -9.89686 -9.89651 -9.87823 -0.97166 -0.93851 -0.93355 -0.83023 -0.76749 -0.72822 -0.68950 -0.67458 -0.65673 -0.63874 -0.61080 -0.57797 -0.55425 -0.54183 -0.52898 -0.52101 -0.48171 -0.45372 -0.45145 -0.44822 -0.43119 -0.41544 -0.41065 -0.40755 -0.39755 -0.39502 -0.39166 -0.38153 -0.35940 -0.35771 -0.34029 -0.33653 -0.32847 -0.32606 -0.32538 -0.31790 -0.31516 -0.30575 -0.28691 -0.27803 -0.27203 -0.26862 -0.22735 -0.22395 -0.20312 -0.17953 -0.17097 -0.02834 -0.02096 0.03395 0.04819 0.06493 0.07442 0.08538 0.08742 0.09948 0.10537 0.11087 0.11604 0.12086 0.12886 0.13330 0.13597 0.14122 0.15324 0.15561 0.16056 0.16376 0.16868 0.17318 0.17663 0.18247 0.18331 0.19360 0.19886 0.20012 0.20868 0.21313 0.21731 0.22259 0.23178 0.24236 0.25452 0.25803 0.26890 0.27372 0.28555 0.28681 0.28991 0.29921 0.30536 0.31071 0.31424 0.32046 0.32654 0.34160 0.34997 0.35194 0.35521 0.36444 0.37186 0.37440 0.38036 0.38451 0.39645 0.39919 0.40763 0.41461 0.41534 0.42540 0.44120 0.44927 0.46186 0.46853 0.47371 0.49363 0.51176 0.51568 0.52457 0.53820 0.57749 0.60670 0.61647 0.62643 0.63789 0.65327 0.66267 0.71103 0.72293 0.77157 0.79666 0.80455 0.82798 0.84540 0.85787 0.87502 0.89007 0.90758 0.91569 0.92569 0.93610 0.94109 0.96655 0.97032 0.99280 0.99796 1.00258 1.01144 1.01793 1.04010 1.04926 1.08665 1.08874 1.09245 1.10189 1.12116 1.13571 1.14610 1.15142 1.15459 1.18837 1.19261 1.22241 1.24750 1.26411 1.29934 1.31003 1.37035 1.44549 1.46533 1.52835 1.75431 1.77551 1.81817 22.28611 22.44532 22.51994 22.52385 22.54186 22.58385 22.59073 22.61669 22.63933 22.64949 22.65509 22.67375 22.78056 31.49396 41.53493 41.57046 41.58037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 H H -0.271285 -0.276765 -0.292495 -0.264552 0.002922 -0.464824 -0.420961 -0.332891 -0.279211 0.273143 0.183061 -0.332560 -0.342081 -0.255277 -0.228624 -0.247578 -0.676156 0.203574 0.217008 0.226675 0.217552 0.227351 0.228584 0.198339 0.216483 0.179839 0.256269 0.245071 0.249174 0.223128 0.226295 0.194382 0.260286 0.203154 0.227632 0.225334 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 O O O N C C C C C C C C C C C C C -0.271285 -0.276765 -0.292495 -0.008282 0.206495 -0.021141 0.023942 0.094033 0.117111 0.273143 0.183061 -0.087489 -0.092907 -0.032148 -0.002329 0.207090 -0.020035 0.00000 1.04782425e+00 -9.43726719e-02 5.46282060e-02 2.00514831e+02 1.58807345e+01 1.73300748e+02 -2.18664273e+00 -4.06377438e+00 1.02975731e+02 -14.0550 -0.0003 0.0005 0.0007 1.5428 7.6090 19.9607 30.5737 40.5459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6414 30.3980 40.3942 58.7720 77.6706 109.2328 117.6154 149.7058 195.7986 208.8397 232.7758 239.9237 247.4934 301.9682 316.9383 329.1922 364.5312 435.7563 448.7421 462.7363 469.6255 511.0515 547.0102 564.0414 589.6590 606.5426 657.1486 718.3622 738.2504 752.9367 766.6816 796.6449 816.1013 840.8525 846.6656 866.7621 882.9486 921.3659 944.4717 957.0765 964.0346 991.6541 1019.5408 1023.1073 1035.4280 1039.0970 1066.5991 1096.7238 1105.3272 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1.3036 3.5701 1.3290 1.8612 1.3198 1.6305 1.1013 1.1144 1.1463 1.1583 1.0436 1.2165 1.8399 1.0941 7.1260 6.4275 1.0691 1.0819 1.0568 1.0638 1.0604 1.0601 1.0369 1.1048 1.1033 1.1009 1.0993 1.0987 1.0984 1.1017 1.0848 1.0896 1.0941 1.1002 1.0745 0.0007 0.0022 0.0029 0.0058 0.0112 0.0282 0.0255 0.0512 0.1181 0.0854 0.0556 0.0597 0.0813 0.2068 0.2165 0.1212 0.3561 0.7447 0.4164 0.3683 0.3617 0.4463 0.8495 0.6266 0.5490 0.5816 0.5586 1.2131 0.8872 0.5071 1.1373 1.6070 0.4330 0.6441 0.7656 0.9894 1.9225 0.6931 0.9984 1.9202 0.7137 2.6307 1.2920 1.5816 1.7391 1.2809 2.4151 1.5907 1.6711 1.5715 1.6411 1.0779 3.3604 0.9322 1.3825 1.1788 0.9987 2.6592 1.0878 1.1008 1.1921 1.4190 1.3439 1.2512 1.3228 1.3485 1.3940 1.4286 3.9545 1.5188 2.1338 1.6010 1.9794 1.3478 1.3684 1.4303 1.4486 1.3073 1.5735 2.3840 1.4439 10.5604 9.6937 5.3998 5.4986 5.4350 5.5451 5.5535 5.5904 5.4692 5.9529 6.0525 6.0667 6.0794 6.0903 6.1775 6.2449 6.2702 6.3557 6.4337 6.5220 7.4507 1.2040 0.2685 0.5371 0.3756 5.1927 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