Gaussian 09 GINC-KIMIK2027 CBGUSER 000240754 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:12,18,19,14,15,16,10,17,11,6,8,9,4,5,13,7,20,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35OO1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s3;s9;s10;s11s14;s9;s13;s16;s17s18;s1s2s13;s6;s6;s8;s10;s11;s12;s12;s12;s14;s16;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23523.inp" -scrdir="/scratch/" chk=000240754.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000240754 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 35 20 7 8 12 5 6 8 7 10 9 21 22 11 23 13 16 14 24 15 25 26 27 28 17 20 15 29 31 18 30 19 32 19 33 34 1.3821 0.9948 1.2128 1.4022 1.4078 1.4653 1.4412 1.487 1.3911 1.4379 1.4094 1.5058 1.1123 1.1194 1.4125 1.0738 1.4091 1.4077 1.3821 1.0929 1.3814 1.0836 1.1061 1.1028 1.106 1.4086 1.4753 1.422 1.0876 1.089 1.3932 1.0889 1.3918 1.094 1.4017 1.0905 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 8 5 5 6 4 4 7 4 4 4 9 9 21 3 3 5 3 3 4 6 6 13 5 5 14 7 7 15 3 3 3 26 26 27 9 9 17 10 10 15 11 11 14 9 9 18 13 13 19 16 16 19 17 17 18 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 8 12 12 6 8 8 7 10 10 9 21 22 21 22 22 5 11 11 4 23 23 13 16 16 14 24 24 15 25 25 26 27 28 27 28 28 17 20 20 15 29 29 14 31 31 18 30 30 19 32 32 19 33 33 18 34 34 2 13 13 112.0365 108.8968 125.641 125.4578 125.994 107.6179 126.3828 107.1256 133.9005 118.9738 111.1368 109.9833 109.9121 110.5855 110.7377 104.2776 107.2962 130.8486 121.855 109.0632 122.0309 128.9053 122.3726 118.9471 118.6774 118.8974 119.5641 121.5369 117.2519 120.795 121.9531 110.7379 111.1759 110.6852 107.9722 108.1468 108.0034 120.157 121.3191 118.5226 121.3932 120.1189 118.4879 121.6286 119.9542 118.4172 120.8033 119.3718 119.8246 120.4369 119.1355 120.4274 120.3225 119.9399 119.7375 119.5934 120.2518 120.1547 118.1752 111.0157 130.787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 21 21 22 22 3 3 5 5 6 6 16 16 6 6 13 13 5 5 24 24 7 7 25 25 9 9 20 20 9 9 17 17 10 10 29 29 9 9 30 30 13 13 32 32 16 16 33 33 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 7 7 7 7 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 2 13 5 11 5 11 4 23 4 23 26 27 28 26 27 28 7 10 7 10 9 21 22 9 21 22 3 23 3 23 3 11 3 11 14 24 14 24 13 16 13 16 13 16 15 25 15 25 17 20 17 20 18 30 18 30 15 29 15 29 14 31 14 31 19 32 19 32 1 2 1 2 11 31 11 31 19 33 19 33 18 34 18 34 17 34 17 34 -1.9503 179.5773 -0.0295 -179.8654 -179.2918 0.8723 0.1371 -179.6093 179.4011 -0.3452 60.1106 -179.8563 -59.819 -119.0326 1.0005 121.0378 -179.0325 0.8496 0.1672 -179.9507 -112.2674 124.933 10.6762 68.6801 -54.1195 -168.3764 -0.1877 179.536 179.0081 -1.2683 -0.084 179.7698 -179.9869 -0.1331 -179.7155 0.7452 0.1557 -179.3836 90.7478 -88.621 -146.8003 33.831 -31.7195 148.9118 179.8236 -0.1763 0.008 -179.9918 -178.275 2.1435 1.0954 -178.4861 178.9494 -0.8603 -0.4429 179.7474 -0.0603 179.9449 179.4695 -0.5253 0.0924 -179.9499 -179.9078 0.05 -1.0929 178.7486 178.5002 -1.6583 -154.0584 27.7202 26.3535 -151.8679 -0.0688 179.9728 179.9262 -0.0322 -0.2292 179.8727 179.5796 -0.3185 0.411 -179.7314 -179.4284 0.4291 0.2484 -179.6093 -179.8533 0.289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10212 LenP2D= 33356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.71D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00340 0.00529 0.00781 0.01264 0.01416 0.01511 0.01535 0.01727 0.01852 0.01914 0.01936 0.01961 0.01998 0.02048 0.02072 0.02095 0.02100 0.02125 0.02130 0.02131 0.02168 0.02189 0.02208 0.02364 0.03502 0.04072 0.05902 0.06418 0.06720 0.07260 0.07486 0.09958 0.13510 0.15364 0.15798 0.15899 0.15967 0.15996 0.15998 0.16000 0.16003 0.16008 0.16032 0.16070 0.16143 0.16174 0.19230 0.21698 0.21998 0.22300 0.22625 0.22699 0.23817 0.24309 0.24523 0.24749 0.24944 0.24977 0.25288 0.27768 0.31535 0.31779 0.32381 0.33026 0.33038 0.33380 0.33819 0.34362 0.34580 0.34764 0.34922 0.34934 0.35033 0.35115 0.35346 0.35560 0.36246 0.36759 0.36868 0.37827 0.38298 0.41016 0.41217 0.41339 0.42834 0.43190 0.43453 0.43950 0.45154 0.45944 0.46258 0.47130 0.47352 0.48192 0.48856 0.49711 0.70946 0.93811 RFO step: Lambda=-2.84297271D-08. 1 2 0.00072819 0.00000018 0.00000009 0.00000002 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 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 2.66622 1.88016 2.37207 2.64748 2.65649 2.76280 2.74393 2.87216 2.63852 2.72432 2.68231 2.88321 2.09427 2.08309 2.67092 2.05823 2.70755 2.67914 2.66118 2.06965 2.66413 2.07057 2.09047 2.08195 2.09070 2.68710 2.81682 2.69729 2.07083 2.07117 2.66906 2.07225 2.66111 2.06551 2.67074 2.07097 2.06942 1.88262 1.89136 2.18659 2.20516 2.21168 1.85725 2.21355 1.87304 2.33434 2.07567 1.97105 1.91667 1.89043 1.88906 1.92104 1.87323 1.87864 2.26817 2.13633 1.92446 2.10232 2.25631 2.15645 2.07103 2.05469 2.07585 2.10407 2.10313 2.04870 2.12562 2.10887 1.93823 1.90970 1.94008 1.89014 1.89315 1.89124 2.09658 2.12021 2.06581 2.11536 2.08898 2.07882 2.11440 2.08536 2.08341 2.12878 2.06592 2.08849 2.11169 2.06850 2.10297 2.09156 2.09256 2.09907 2.08297 2.09695 2.10325 2.09498 1.95746 2.23053 -0.00165 -3.12284 0.00314 3.13560 -3.12583 0.00663 0.00039 -3.12825 3.12920 0.00056 1.03053 3.11615 -1.07891 -2.09619 -0.01058 2.07755 -3.09771 0.06213 0.00554 -3.11780 -2.47886 1.69413 -0.34652 0.70869 -1.40151 2.84103 -0.00372 3.12345 3.09948 -0.05653 -0.00537 -3.13867 3.12116 -0.01214 3.13333 0.00969 0.01164 -3.11199 1.31383 -1.77836 -2.84353 0.34746 -0.80125 2.38975 -3.12753 0.01227 0.00375 -3.13964 -3.07926 0.09965 0.01337 -3.09092 3.08994 -0.05176 -0.00515 3.13634 -0.00342 -3.13700 3.12023 -0.01335 0.00487 3.14129 -3.13494 0.00147 -0.01087 3.13770 3.09456 -0.04006 -2.90004 0.26391 0.27823 -2.84101 -0.00513 -3.14156 3.12849 -0.00793 -0.00588 3.13589 3.13581 -0.00560 -0.00035 -3.13562 3.13413 -0.00113 0.00865 -3.13929 -3.13312 0.00212 0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 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0.00009 0.00003 -0.00002 0.00007 0.00002 0.00003 -0.00012 -0.00002 -0.00017 0.00027 0.00020 0.00027 0.00020 0.00026 0.00019 -0.00008 -0.00008 -0.00002 -0.00001 0.00006 0.00014 0.00013 0.00021 -0.00004 -0.00001 -0.00011 -0.00007 0.00002 0.00000 0.00017 0.00016 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00008 -0.00013 -0.00016 0.00018 0.00023 0.00026 0.00031 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00006 -0.00003 0.00003 -0.00005 0.00018 -0.00003 0.00021 0.00007 -0.00016 0.00002 -0.00022 0.00005 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00006 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00001 0.00011 -0.00012 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00011 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0.00012 0.00001 0.00014 0.00003 -0.00006 0.00004 -0.00017 -0.00006 0.00004 -0.00001 -0.00007 -0.00001 0.00003 0.00000 -0.00009 0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 0.00008 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00013 -0.00015 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00012 -0.00007 -0.00006 0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00005 0.00003 0.00001 -0.00002 0.00003 -0.00006 0.00001 -0.00001 0.00007 -0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00005 0.00003 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00008 -0.00010 0.00002 0.00006 0.00006 -0.00021 0.00010 0.00001 0.00031 0.00030 0.00020 0.00008 -0.00002 0.00086 0.00091 0.00085 0.00111 0.00117 0.00111 -0.00006 -0.00045 0.00014 -0.00025 -0.00041 -0.00042 -0.00033 -0.00064 -0.00065 -0.00056 -0.00027 -0.00016 -0.00008 0.00003 0.00004 -0.00023 0.00037 0.00009 0.00028 0.00008 -0.00015 -0.00035 0.00047 0.00053 0.00038 0.00044 0.00039 0.00045 -0.00029 -0.00039 0.00006 -0.00004 0.00003 0.00027 -0.00003 0.00022 0.00006 0.00003 0.00010 0.00007 0.00007 0.00003 0.00027 0.00023 -0.00014 -0.00004 -0.00004 0.00006 -0.00006 -0.00011 -0.00029 -0.00034 0.00006 0.00005 0.00030 0.00029 0.00008 -0.00002 0.00012 0.00002 -0.00010 0.00006 -0.00007 0.00010 0.00006 0.00019 0.00011 0.00025 0.00001 -0.00012 -0.00015 -0.00028 2.66626 1.88015 2.37200 2.64746 2.65652 2.76280 2.74384 2.87217 2.63854 2.72431 2.68235 2.88316 2.09428 2.08311 2.67094 2.05823 2.70755 2.67922 2.66115 2.06968 2.66409 2.07057 2.09048 2.08195 2.09069 2.68710 2.81684 2.69733 2.07082 2.07116 2.66900 2.07225 2.66106 2.06552 2.67077 2.07096 2.06942 1.88265 1.89137 2.18659 2.20514 2.21166 1.85727 2.21356 1.87306 2.33433 2.07567 1.97118 1.91652 1.89042 1.88909 1.92104 1.87322 1.87863 2.26820 2.13631 1.92442 2.10236 2.25632 2.15658 2.07096 2.05463 2.07586 2.10405 2.10314 2.04872 2.12556 2.10890 1.93826 1.90971 1.94003 1.89017 1.89316 1.89122 2.09661 2.12015 2.06583 2.11534 2.08905 2.07877 2.11440 2.08540 2.08337 2.12880 2.06587 2.08852 2.11169 2.06845 2.10302 2.09157 2.09258 2.09903 2.08297 2.09696 2.10324 2.09506 1.95737 2.23055 -0.00159 -3.12279 0.00293 3.13570 -3.12582 0.00694 0.00070 -3.12804 3.12928 0.00054 1.03139 3.11706 -1.07806 -2.09508 -0.00941 2.07866 -3.09776 0.06169 0.00568 -3.11805 -2.47926 1.69370 -0.34685 0.70805 -1.40217 2.84047 -0.00399 3.12330 3.09940 -0.05650 -0.00533 -3.13891 3.12152 -0.01206 3.13360 0.00977 0.01150 -3.11234 1.31430 -1.77784 -2.84315 0.34790 -0.80085 2.39019 -3.12782 0.01188 0.00381 -3.13968 -3.07923 0.09991 0.01334 -3.09070 3.09000 -0.05173 -0.00505 3.13642 -0.00335 -3.13697 3.12050 -0.01312 0.00474 3.14125 -3.13498 0.00153 -0.01093 3.13759 3.09427 -0.04040 -2.89997 0.26396 0.27853 -2.84072 -0.00506 -3.14158 3.12861 -0.00791 -0.00598 3.13595 3.13574 -0.00551 -0.00029 -3.13542 3.13425 -0.00089 0.00867 -3.13941 -3.13327 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.003464 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.695964e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 35 20 7 8 12 5 6 8 7 10 9 21 22 11 23 13 16 14 24 15 25 26 27 28 17 20 15 29 31 18 30 19 32 19 33 34 1.4109 0.9949 1.2552 1.401 1.4058 1.462 1.452 1.5199 1.3962 1.4416 1.4194 1.5257 1.1082 1.1023 1.4134 1.0892 1.4328 1.4177 1.4082 1.0952 1.4098 1.0957 1.1062 1.1017 1.1064 1.422 1.4906 1.4273 1.0958 1.096 1.4124 1.0966 1.4082 1.093 1.4133 1.0959 1.0951 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 7 7 8 5 5 6 4 4 7 4 4 4 9 9 21 3 3 5 3 3 4 6 6 13 5 5 14 7 7 15 3 3 3 26 26 27 9 9 17 10 10 15 11 11 14 9 9 18 13 13 19 16 16 19 17 17 18 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 8 12 12 6 8 8 7 10 10 9 21 22 21 22 22 5 11 11 4 23 23 13 16 16 14 24 24 15 25 25 26 27 28 27 28 28 17 20 20 15 29 29 14 31 31 18 30 30 19 32 32 19 33 33 18 34 34 2 13 13 107.8663 108.3672 125.2821 126.3463 126.7201 106.4123 126.8271 107.3176 133.7479 118.927 112.9331 109.8169 108.3137 108.2352 110.0676 107.3279 107.6384 129.9568 122.4027 110.2635 120.4543 129.2772 123.5557 118.6614 117.7251 118.9372 120.5546 120.5002 117.3818 121.7889 120.8292 111.0523 109.4179 111.1585 108.2973 108.4695 108.3602 120.1252 121.479 118.3624 121.201 119.6898 119.1077 121.1461 119.4824 119.3708 121.9701 118.3684 119.6614 120.9911 118.5162 120.4915 119.8378 119.8946 120.2676 119.3454 120.1462 120.5074 120.0335 112.1543 127.8001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 21 21 22 22 3 3 5 5 6 6 16 16 6 6 13 13 5 5 24 24 7 7 25 25 9 9 20 20 9 9 17 17 10 10 29 29 9 9 30 30 13 13 32 32 16 16 33 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 20 20 7 7 7 7 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 2 13 5 11 5 11 4 23 4 23 26 27 28 26 27 28 7 10 7 10 9 21 22 9 21 22 3 23 3 23 3 11 3 11 14 24 14 24 13 16 13 16 13 16 15 25 15 25 17 20 17 20 18 30 18 30 15 29 15 29 14 31 14 31 19 32 19 32 1 2 1 2 11 31 11 31 19 33 19 33 18 34 18 34 17 34 17 -0.0947 -178.9258 0.1801 179.6567 -179.097 0.3796 0.0226 -179.2354 179.2898 0.0319 59.0452 178.542 -61.8169 -120.1029 -0.6061 119.035 -177.4857 3.5601 0.3175 -178.6368 -142.028 97.0662 -19.854 40.605 -80.3008 162.779 -0.2129 178.9607 177.5872 -3.2392 -0.3079 -179.8327 178.829 -0.6958 179.5264 0.5553 0.6671 -178.304 75.2767 -101.8927 -162.9223 19.9083 -45.908 136.9226 -179.1942 0.7029 0.215 -179.8879 -176.4284 5.7093 0.7658 -177.0965 177.0403 -2.9654 -0.2951 179.6992 -0.1959 -179.7368 178.7758 -0.765 0.2791 179.9826 -179.619 0.0845 -0.6227 179.7768 177.3055 -2.295 -166.1598 15.1209 15.9413 -162.7779 -0.2942 -179.998 179.2493 -0.4545 -0.337 179.6733 179.6687 -0.321 -0.0201 -179.6576 179.5725 -0.065 0.4957 -179.8681 -179.5146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:12,18,19,14,15,16,10,17,11,6,8,9,4,5,13,7,20,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35OO1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s3;s9;s10;s11s14;s9;s13;s16;s17s18;s1s2s13;s6;s6;s8;s10;s11;s12;s12;s12;s14;s16;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228023 0.000000 6.216080 5.601152 0.000000 4.655451 3.608677 2.279543 0.000000 4.647079 3.598595 2.287526 1.441245 0.000000 4.266633 2.949345 3.722650 1.487015 2.609112 0.000000 5.691650 4.962006 1.402225 2.316312 1.437919 3.760548 0.000000 5.662944 4.926838 1.407802 1.391096 2.286039 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1.789632 0.000000 7.833415 7.107899 2.128181 4.322717 4.155849 5.742896 2.896511 3.277316 6.360635 5.301306 3.200811 1.106351 6.955146 5.454989 4.574402 6.734872 7.788173 7.599546 8.088461 7.146829 5.981141 6.444903 3.589635 6.272320 2.805403 1.795330 1.790439 0.000000 7.050985 5.109708 5.273978 4.786979 3.431084 5.477378 3.893883 5.686743 6.770448 2.170872 3.452053 6.372932 7.057368 1.095833 2.181722 7.979828 8.436105 9.217869 9.421594 6.207026 5.910036 4.938108 6.769868 2.506920 4.357138 6.459492 7.313057 6.506571 0.000000 5.826054 5.127547 5.105941 3.588468 4.988935 2.697246 5.741984 3.732192 2.165609 5.926225 7.135709 6.040796 3.431447 7.263767 7.783446 1.096588 3.902759 2.174935 3.437098 4.709370 2.302638 3.593040 3.284926 5.802483 7.833505 6.859192 5.678723 6.607764 8.066396 0.000000 7.964697 6.467509 4.696251 5.350760 3.930306 6.544170 3.411208 5.673500 7.729713 3.453131 2.170183 5.278163 8.018825 2.184741 1.096013 8.817233 9.289269 9.985472 10.198676 7.295842 7.001148 6.374270 6.712908 4.355080 2.510767 5.140115 6.361121 5.182269 2.497977 8.872083 0.000000 2.312385 3.908412 6.565356 5.340425 6.336885 4.771102 7.012063 5.533160 3.453893 7.012054 8.185803 7.377241 2.168097 8.166707 8.692171 3.899049 1.093023 3.431713 2.177091 2.675413 5.579649 4.941850 5.280393 6.834675 8.842238 7.499586 7.102684 8.412036 8.832969 4.995632 9.672827 0.000000 6.069685 6.280477 6.718881 5.525144 6.972150 4.708863 7.580301 5.377045 3.460438 7.978700 8.990651 7.374574 3.928852 9.312170 9.758490 2.176886 3.432128 1.095908 2.181689 5.417663 4.660804 5.482621 4.606145 7.853630 9.582135 8.030472 6.741492 8.103863 10.137300 2.501292 10.845901 4.344377 0.000000 4.742072 5.831874 7.331361 6.203910 7.510274 5.484637 8.104807 6.111664 3.961435 8.419346 9.434646 7.962254 3.453862 9.689842 10.143575 3.441285 2.175125 2.183574 1.095093 4.675760 5.903783 5.999635 5.461898 8.272043 10.016957 8.311727 7.387069 8.905605 10.463453 4.346296 11.191264 2.512779 2.521601 0.000000 0.994940 2.348566 6.183216 5.067342 5.314645 4.923818 6.016150 5.639091 4.483952 5.467909 6.777632 7.161693 3.256883 6.272096 6.877901 5.686966 3.704628 5.956333 5.111272 1.960074 5.994620 4.558758 5.983701 5.292872 7.508792 7.000797 7.361948 8.145538 6.702573 6.626595 7.676576 3.256337 7.031305 5.720847 0.000000 0.5943485 0.2228949 0.1928422 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10130 LenP2D= 32947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.542214689852 -860.661018247962 -0.118803558110 -860.761687296588 -0.100669048626 -860.018390534875 0.743296761713 -860.820657925259 -0.802267390384 -860.885634841910 -0.064976916650 -860.892018365679 -0.006383523770 -860.892399410391 -0.000381044711 -860.892440060674 -0.000040650284 -860.892454394276 -0.000014333602 -860.892498377296 -0.000043983020 -860.892498619453 -0.000000242157 -860.892498646771 -0.000000027318 -860.892498879540 -0.000000232769 -860.892498902224 -0.000000022684 -860.892498902564 -0.000000000340 -860.892498902649 -0.000000000085 -860.892498902648 0.000000000001 -860.892498903 18 8.574349922582e+02 -4.939184041958e+03 1.754325492212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26812239e-01 1.24671662e+00 5.94354943e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008063825 -0.006269118 0.028797991 -0.033919033 -0.022989020 -0.055956484 0.000446606 0.007725552 0.001783099 -0.007677450 0.002050259 -0.000428378 -0.002557441 0.009661790 0.003427720 0.001894495 -0.013461634 -0.023400382 0.004310248 0.003649189 -0.001008284 -0.011876265 -0.011985817 0.003489616 0.001836368 0.000962676 -0.012557983 0.015467419 -0.001790686 -0.009036036 0.008077082 0.020147087 -0.000295720 -0.003554101 -0.001807702 0.001389284 -0.001011067 -0.000913475 0.000825611 -0.013202530 -0.006926447 0.004791619 -0.006805470 -0.018039234 0.000157826 -0.003292563 0.001185683 -0.002148982 0.002809099 -0.009451506 0.008478433 0.007516402 0.010061565 0.001905199 0.007535503 0.002134065 0.005190993 0.025095110 0.011361437 0.037528046 0.002862476 0.001546248 0.004578302 0.001272530 0.010330580 0.005411085 0.003874038 0.009990530 -0.000159660 -0.000487719 -0.001796563 -0.000253939 -0.006465018 0.004098184 0.003803832 -0.000058563 0.000233366 0.000439095 0.001469686 -0.002617008 -0.001236033 -0.000375794 0.000375262 -0.000136168 -0.000950108 -0.005532859 -0.000646526 -0.001454238 0.002816746 -0.003735944 -0.004483742 -0.001083703 0.002005161 -0.000507951 0.000248487 -0.000624155 0.002127652 0.003317791 -0.000197616 0.003908229 0.000190558 0.002681236 0.000112282 0.002577713 -0.004861857 0.055956484 0.010584581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.904402321111 -860.904427059662 -0.000024738551 -860.904426543697 0.000000515965 -860.904427156562 -0.000000612865 -860.904427175979 -0.000000019417 -860.904427183230 -0.000000007251 -860.904427183705 -0.000000000474 -860.904427183708 -0.000000000004 -860.904427183739 -0.000000000030 -860.904427184 9 8.566156107130e+02 -4.895224281365e+03 1.732869010994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V -18.804598 -18.761671 -14.039944 -10.035100 -9.938550 -9.930816 -9.930237 -9.923259 -9.920283 -9.919500 -9.916554 -9.914848 -9.912728 -9.898563 -9.895106 -9.893013 -9.890939 -9.890328 -9.887936 -9.885141 -1.010994 -0.929179 -0.895730 -0.792829 -0.756915 -0.730910 -0.705809 -0.699931 -0.668383 -0.646123 -0.641651 -0.607138 -0.588574 -0.554306 -0.548322 -0.525387 -0.515170 -0.494221 -0.473775 -0.454242 -0.437363 -0.428317 -0.421460 -0.413160 -0.411669 -0.407810 -0.395985 -0.391260 -0.382915 -0.376821 -0.367666 -0.366338 -0.356048 -0.345633 -0.344120 -0.334974 -0.329861 -0.322125 -0.314617 -0.308815 -0.296673 -0.283498 -0.277359 -0.271217 -0.239093 -0.231408 -0.227933 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0.00620 0.01111 0.00495 -0.01681 0.00368 -0.00161 -0.01454 -0.00177 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85938 0.95249 0.89426 1.22619 1.12778 1.08972 0.46801 0.36081 0.33220 1.13253 0.85914 0.97388 0.86735 1.03796 1.14035 1.19803 0.28682 0.35321 0.39583 1.15914 0.83109 0.82165 0.69932 0.98872 1.00936 1.09760 0.11492 0.14097 0.30184 1.17429 0.81397 0.74221 0.39212 0.88214 0.87677 0.85300 -0.13204 -0.08617 0.10111 1.17431 0.81380 0.74921 0.48672 0.89014 0.90025 0.83456 -0.06446 -0.01790 0.12982 1.17418 0.81413 0.71480 0.75500 0.85073 0.95849 0.89638 0.09318 0.26694 0.18065 1.17432 0.81391 0.75830 0.32089 0.92505 0.82073 0.85326 -0.07803 0.02379 0.13793 1.17434 0.81407 0.74931 0.54558 0.81787 0.93243 0.85085 0.13129 0.20379 0.21534 1.17445 0.81382 0.75906 0.41540 0.87022 0.84854 0.83789 -0.04580 -0.00398 -0.11761 1.17437 0.81402 0.75114 0.55539 0.91372 0.88978 0.81073 0.11412 0.13089 0.23461 1.17433 0.81413 0.74617 0.52883 0.89820 0.89998 0.83509 0.09000 0.12168 0.23898 1.17423 0.81443 0.73467 0.70529 0.94680 0.84861 0.90284 0.19629 0.14136 0.17374 1.17431 0.81387 0.74890 0.49085 0.88339 0.85087 0.88201 -0.01386 0.07221 0.00501 1.17439 0.81415 0.75107 0.52637 0.89867 0.89701 0.81283 0.02116 0.17161 0.19724 1.17441 0.81417 0.75245 0.53215 0.91806 0.87622 0.80752 0.14042 0.03485 0.18003 1.17439 0.81405 0.75305 0.54748 0.87786 0.86118 0.87736 0.09902 0.17333 0.23798 1.17441 0.81397 0.75556 0.57042 0.86571 0.86272 0.87518 0.09100 0.13319 0.18596 1.17444 0.81412 0.75821 0.52960 0.87554 0.86387 0.85654 0.10671 0.17813 0.07725 1.17440 0.81415 0.75308 0.54200 0.89138 0.85658 0.86377 0.16668 0.08130 0.09457 1.17464 0.81374 0.80292 0.28286 0.80243 0.85618 0.77577 0.15422 0.16334 0.09302 0.51237 0.26631 0.50620 0.23175 0.51520 0.22093 0.51540 0.24945 0.51604 0.25429 0.51017 0.25208 0.51132 0.25843 0.51028 0.25281 0.51658 0.26532 0.51580 0.24148 0.51653 0.26623 0.51191 0.21067 0.51566 0.25310 0.51528 0.25074 0.47257 0.14491 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.443195 -0.245091 -0.164613 0.382608 0.103549 -0.704463 0.249859 -0.434868 0.448009 -0.388769 -0.347384 -0.638245 0.092443 -0.264498 -0.230279 -0.415694 -0.328131 -0.234398 -0.237912 0.080862 0.221314 0.262057 0.263875 0.235154 0.229674 0.237753 0.230255 0.236911 0.218106 0.242728 0.217237 0.277417 0.231234 0.233976 0.382521 0.00000 4.72389806e-01 1.21445128e+00 6.10824359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2007 3.0868 1.5526 3.6580 -106.2941 -103.4008 -112.5564 -0.3225 -4.2272 -0.2207 1.1230 4.0163 -5.1393 -0.3225 -4.2272 -0.2207 28.9597 -8.3862 -2.4625 0.6260 24.4323 29.2582 13.9966 -15.6847 17.7705 -27.1563 -5151.3565 -1527.2633 -786.4550 74.5362 -137.9359 -94.0909 -34.2147 -153.2853 -34.7200 -1073.8278 -1077.5172 -333.4938 36.3485 -45.6751 -34.0881 0 -860.9044272 7.442E-9 2.017E-5 0.8349203,2.9860437,-3.820964,-0.2398065,-3.1428312,-0.164109 C01 [X(C17H15N1O2)] 0.4723898 1.2144513 0.6108244 @ 0.000007142 -0.000012945 0.000028212 0.000040021 0.000032856 0.000021777 -0.000025332 0.000003667 -0.000022557 -0.000042395 0.000004531 -0.000029895 0.000029544 0.000021827 0.000019233 0.000019051 0.000018236 0.000017526 0.000016222 0.000002742 0.000017187 0.000029820 -0.000004158 0.000020469 -0.000037918 -0.000046313 -0.000009747 -0.000026502 -0.000005933 -0.000003387 -0.000013176 -0.000017054 -0.000019323 0.000002959 0.000001262 0.000009011 0.000019703 0.000014035 0.000026530 0.000028471 -0.000002310 -0.000027214 -0.000006496 0.000033822 0.000012256 0.000045053 0.000023590 0.000010805 0.000019367 0.000013640 -0.000008319 -0.000017718 -0.000007351 -0.000024792 -0.000011298 -0.000024528 0.000024878 -0.000061625 -0.000047126 -0.000082322 -0.000007374 0.000010216 0.000004302 -0.000002479 -0.000006245 -0.000001857 0.000002276 -0.000000849 0.000010989 0.000002026 0.000007465 -0.000015001 0.000002705 0.000006745 0.000003006 0.000006215 -0.000002234 0.000005280 0.000001563 0.000003133 0.000001194 0.000002043 -0.000000488 0.000007597 -0.000009927 0.000009788 -0.000004158 -0.000002517 -0.000001136 0.000006218 -0.000001708 0.000003660 -0.000010524 -0.000012290 -0.000011201 0.000004957 0.000003320 -0.000002061 0.000014904 0.000004645 -0.000012894 -0.000000019 -0.000003393 -0.000006388 -0.000007215 250.18739999999985 AuxInfo=1/0/N:12,18,19,14,15,16,10,17,11,6,8,9,4,5,13,7,20,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35OO1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s3;s9;s10;s11s14;s9;s13;s16;s17s18;s1s2s13;s6;s6;s8;s10;s11;s12;s12;s12;s14;s16;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240754 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:12,18,19,14,15,16,10,17,11,6,8,9,4,5,13,7,20,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35OO1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s3;s9;s10;s11s14;s9;s13;s16;s17s18;s1s2s13;s6;s6;s8;s10;s11;s12;s12;s12;s14;s16;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25206.inp" -scrdir="/scratch/" chk=000240754-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 000240754 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000088 0.000030 0.069929 0.029167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.438204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.8352547560 230 540 230 70 70 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 35 35 35 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 0 250.18739999999985 AuxInfo=1/0/N:12,18,19,14,15,16,10,17,11,6,8,9,4,5,13,7,20,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35OO1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s3;s9;s10;s11s14;s9;s13;s16;s17s18;s1s2s13;s6;s6;s8;s10;s11;s12;s12;s12;s14;s16;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310649 0.000000 5.858571 4.994510 0.000000 4.673566 3.278327 2.298956 0.000000 5.183174 3.528651 2.294577 1.452024 0.000000 4.422957 2.909778 3.772563 1.519880 2.656586 0.000000 5.891212 4.630064 1.400984 2.330867 1.441647 3.809485 0.000000 5.147031 4.288973 1.405752 1.396244 2.281126 2.608360 2.275975 0.000000 3.738829 3.030785 4.419715 2.538709 3.847491 1.525728 4.787339 3.090162 0.000000 5.551077 3.555660 3.627522 2.640732 1.419417 3.348560 2.464276 3.686317 4.655040 0.000000 6.821785 5.543422 2.550246 3.684765 2.501959 5.102235 1.413390 3.662783 6.141504 2.886055 0.000000 6.819060 6.283112 1.462011 3.712332 3.712872 5.125821 2.542909 2.559243 5.575519 4.969116 3.155069 0.000000 2.408046 2.468017 4.953055 3.317084 4.394679 2.607168 5.265089 3.794392 1.432773 5.085770 6.522847 6.029161 0.000000 6.507154 4.650692 4.179121 3.852862 2.435609 4.736581 2.798302 4.644308 6.013696 1.408238 2.471116 5.288474 6.354929 0.000000 7.081832 5.531148 3.765545 4.256337 2.834530 5.456287 2.412066 4.635885 6.641983 2.470427 1.409798 4.548181 6.975572 1.427343 0.000000 4.837615 4.429108 5.055186 3.471761 4.898025 2.532351 5.681366 3.651261 1.417738 5.827490 7.085829 6.014337 2.439848 7.182166 7.722236 0.000000 2.721917 3.679271 5.933304 4.574521 5.717345 3.897370 6.441656 4.771506 2.473829 6.481339 7.706756 6.805216 1.421953 7.719855 8.259828 2.806173 0.000000 5.005095 5.201626 6.025344 4.691844 6.113889 3.850532 6.789149 4.666634 2.474944 7.076451 8.190470 6.800494 2.833017 8.411637 8.898712 1.412406 2.435387 0.000000 4.125122 4.901560 6.414840 5.147016 6.462924 4.389738 7.122427 5.150196 2.866348 7.358670 8.467587 7.163986 2.463139 8.649139 9.138697 2.445125 1.408198 1.413294 0.000000 1.410901 1.255245 5.063196 3.492294 4.113642 3.057110 5.036206 4.197222 2.550525 4.495517 6.091635 6.213202 1.490599 5.625807 6.327069 3.823427 2.501523 4.321960 3.806957 0.000000 5.469465 3.927165 4.228114 2.163401 3.221590 1.108242 4.313553 3.067581 2.148083 3.853459 5.582110 5.520913 3.469261 5.205712 5.930159 2.590072 4.614090 3.997594 4.832205 4.097046 0.000000 4.229620 2.297535 4.413807 2.139634 2.763270 1.102322 4.125017 3.447550 2.167288 2.971658 5.253009 5.839110 2.836423 4.370452 5.327970 3.343376 4.212405 4.568318 4.920240 2.826972 1.780736 0.000000 5.344080 4.845135 2.171292 2.249726 3.351027 3.020510 3.301873 1.089168 3.036126 4.738306 4.643881 2.834346 3.760777 5.732328 5.694835 3.205713 4.462135 4.018197 4.581306 4.488838 3.355744 4.013432 0.000000 5.393725 3.174105 4.483937 2.982125 2.189700 3.167229 3.465286 4.254131 4.473574 1.095213 3.981049 5.891883 4.889003 2.179038 3.463209 5.682127 6.306664 6.936225 7.205150 4.254387 3.627091 2.473682 5.220787 0.000000 7.541754 6.478051 2.893859 4.525846 3.500144 6.005448 2.197692 4.214159 6.944577 3.981732 1.095697 2.960096 7.299684 3.466700 2.184342 7.798492 8.391050 8.831173 9.099446 6.921299 6.462998 6.253826 5.064854 5.076671 0.000000 6.755693 6.428552 2.126775 4.317234 4.137272 5.755390 2.877604 3.281790 6.129547 5.268167 3.169175 1.106230 6.352428 5.414206 4.535010 6.694339 7.074787 7.391377 7.565414 6.348505 6.299017 6.360082 3.598436 6.233226 2.776790 0.000000 6.888645 6.593107 2.102915 4.013685 4.374520 5.252599 3.423419 2.663078 5.446043 5.729179 4.217078 1.101719 5.912658 6.218843 5.589725 5.655261 6.499362 6.277239 6.673588 6.326702 5.594727 6.102379 2.486200 6.556384 4.060980 1.789632 0.000000 7.833415 7.107899 2.128181 4.322717 4.155849 5.742896 2.896510 3.277316 6.360635 5.301306 3.200811 1.106352 6.955146 5.454989 4.574402 6.734872 7.788173 7.599546 8.088460 7.146829 5.981141 6.444903 3.589635 6.272320 2.805403 1.795330 1.790439 0.000000 7.050985 5.109708 5.273978 4.786979 3.431085 5.477378 3.893883 5.686745 6.770448 2.170873 3.452053 6.372932 7.057368 1.095834 2.181722 7.979828 8.436105 9.217870 9.421594 6.207027 5.910036 4.938109 6.769868 2.506921 4.357138 6.459492 7.313057 6.506571 0.000000 5.826053 5.127547 5.105941 3.588468 4.988934 2.697246 5.741985 3.732192 2.165608 5.926225 7.135709 6.040797 3.431447 7.263767 7.783446 1.096588 3.902758 2.174936 3.437097 4.709370 2.302639 3.593040 3.284927 5.802483 7.833506 6.859193 5.678723 6.607764 8.066397 0.000000 7.964697 6.467510 4.696251 5.350760 3.930307 6.544170 3.411208 5.673501 7.729713 3.453132 2.170184 5.278163 8.018825 2.184741 1.096014 8.817232 9.289269 9.985473 10.198675 7.295842 7.001148 6.374271 6.712908 4.355080 2.510767 5.140115 6.361121 5.182269 2.497977 8.872083 0.000000 2.312385 3.908412 6.565357 5.340424 6.336885 4.771102 7.012064 5.533159 3.453893 7.012054 8.185802 7.377241 2.168097 8.166706 8.692171 3.899048 1.093022 3.431713 2.177091 2.675412 5.579649 4.941849 5.280393 6.834675 8.842239 7.499585 7.102684 8.412036 8.832969 4.995632 9.672827 0.000000 6.069685 6.280477 6.718881 5.525144 6.972150 4.708864 7.580301 5.377044 3.460438 7.978700 8.990651 7.374574 3.928852 9.312170 9.758490 2.176887 3.432129 1.095908 2.181690 5.417663 4.660804 5.482621 4.606146 7.853630 9.582135 8.030472 6.741492 8.103863 10.137300 2.501292 10.845901 4.344377 0.000000 4.742071 5.831874 7.331361 6.203909 7.510274 5.484637 8.104808 6.111664 3.961435 8.419346 9.434645 7.962253 3.453861 9.689841 10.143574 3.441285 2.175124 2.183573 1.095093 4.675759 5.903784 5.999634 5.461898 8.272043 10.016957 8.311727 7.387069 8.905605 10.463453 4.346295 11.191264 2.512778 2.521602 0.000000 0.994940 2.348565 6.183216 5.067342 5.314644 4.923818 6.016150 5.639091 4.483952 5.467909 6.777631 7.161692 3.256883 6.272096 6.877901 5.686965 3.704628 5.956333 5.111272 1.960073 5.994619 4.558758 5.983701 5.292872 7.508791 7.000797 7.361947 8.145537 6.702573 6.626595 7.676576 3.256337 7.031306 5.720847 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:12,18,19,14,15,16,10,17,11,6,8,9,4,5,13,7,20,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:35OO1NC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s3;s9;s10;s11s14;s9;s13;s16;s17s18;s1s2s13;s6;s6;s8;s10;s11;s12;s12;s12;s14;s16;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5943485 0.2228949 0.1928422 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= 11325 NPrTT= 58435 LenC2= 10130 LenP2D= 32947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.565520374491 -860.672601970965 -0.107081596474 -860.723957510729 -0.051355539764 -860.188512675774 0.535444834955 -860.860990464812 -0.672477789039 -860.898559617358 -0.037569152546 -860.904059903295 -0.005500285936 -860.904279660551 -0.000219757257 -860.904329559193 -0.000049898642 -860.904335260543 -0.000005701349 -860.904425590100 -0.000090329558 -860.904426113992 -0.000000523892 -860.904425873420 0.000000240572 -860.904426412392 -0.000000538972 -860.904426456737 -0.000000044345 -860.904426457186 -0.000000000449 -860.904426457330 -0.000000000144 -860.904426457377 -0.000000000047 -860.904426457 18 8.566156436477e+02 -4.895224233799e+03 1.732868908938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036398. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.94D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.26D+02 2.18D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.51D-01 9.54D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.46D-04 1.52D-03. 80 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.10D-08 1.80D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 6.41D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.58D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.629 44.326 191.101 -0.526 3.423 142.884 445.046 117.329 399.590 10.385 22.674 286.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3032.100S 2018-01-22T07:34:48.000+01:00 -18.80460 -18.76167 -14.03995 -10.03510 -9.93855 -9.93081 -9.93024 -9.92326 -9.92028 -9.91951 -9.91655 -9.91485 -9.91273 -9.89856 -9.89511 -9.89301 -9.89094 -9.89033 -9.88794 -9.88514 -1.01100 -0.92918 -0.89573 -0.79282 -0.75692 -0.73091 -0.70581 -0.69993 -0.66839 -0.64612 -0.64165 -0.60714 -0.58857 -0.55431 -0.54832 -0.52539 -0.51517 -0.49422 -0.47377 -0.45424 -0.43736 -0.42832 -0.42146 -0.41316 -0.41167 -0.40781 -0.39599 -0.39126 -0.38291 -0.37682 -0.36767 -0.36634 -0.35605 -0.34563 -0.34412 -0.33498 -0.32986 -0.32213 -0.31462 -0.30882 -0.29667 -0.28350 -0.27736 -0.27122 -0.23909 -0.23141 -0.22793 -0.22627 -0.18861 -0.16542 -0.08779 -0.04480 -0.03431 -0.00159 -0.00010 0.03241 0.04447 0.07988 0.08364 0.09581 0.09754 0.10876 0.11397 0.12284 0.12633 0.12994 0.13404 0.13787 0.13967 0.14879 0.15345 0.15392 0.16255 0.16954 0.17075 0.17729 0.19467 0.19682 0.20920 0.21562 0.22086 0.23019 0.23370 0.24215 0.25240 0.25903 0.26408 0.26672 0.27028 0.27890 0.28733 0.29081 0.29485 0.30374 0.30615 0.31025 0.32727 0.33627 0.34222 0.34756 0.35422 0.35892 0.36124 0.36279 0.36870 0.37012 0.37668 0.38356 0.38490 0.38925 0.39447 0.40725 0.41122 0.41626 0.41787 0.42159 0.42935 0.43152 0.44773 0.45093 0.45574 0.46141 0.47731 0.48244 0.49657 0.50872 0.52773 0.53037 0.53726 0.54540 0.55358 0.57046 0.58697 0.60114 0.60972 0.61611 0.62335 0.62834 0.63564 0.64928 0.66624 0.68074 0.68390 0.71198 0.72435 0.74003 0.75119 0.76489 0.77599 0.79983 0.82077 0.85050 0.85952 0.86254 0.89105 0.90825 0.91983 0.92619 0.93430 0.95051 0.95559 0.97541 0.98418 0.99475 1.00714 1.02708 1.04162 1.04875 1.05778 1.05886 1.10275 1.12360 1.12781 1.14274 1.16295 1.17150 1.18762 1.20683 1.22760 1.25159 1.26424 1.31254 1.31814 1.36262 1.40406 1.47911 1.48857 1.53162 1.62535 1.75591 22.27172 22.36484 22.49197 22.51923 22.54731 22.56945 22.57233 22.59525 22.62112 22.66572 22.67181 22.69426 22.69902 22.70391 22.76474 22.77682 22.81379 31.53627 41.46767 41.56294 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.443190 -0.245072 -0.164493 0.382637 0.103590 -0.704432 0.249775 -0.435098 0.447978 -0.388764 -0.347427 -0.638210 0.092520 -0.264463 -0.230288 -0.415628 -0.328225 -0.234399 -0.237924 0.080863 0.221314 0.262057 0.263903 0.235172 0.229672 0.237746 0.230259 0.236892 0.218104 0.242705 0.217245 0.277444 0.231232 0.233985 0.382520 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 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.060670 -0.245072 -0.164493 0.382637 0.103590 -0.221061 0.249775 -0.171195 0.447978 -0.153592 -0.117755 0.066687 0.092520 -0.046359 -0.013043 -0.172923 -0.050781 -0.003167 -0.003940 0.080863 0.00000 5.24622179e-01 1.18578612e+00 6.24127315e-01 2.50629379e+02 4.43261832e+01 1.91100872e+02 -5.25937663e-01 3.42292941e+00 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