Gaussian 09 GINC-KIMIK2063 CBGUSER 000290345 EM64L-G09RevD.01 12-Apr-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 254.17609999999985 0 1 AuxInfo=1/0/N:19,20,14,13,12,15,16,6,5,9,7,10,11,8,17,18,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33OO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s7;s8s10;s5;s6;s12s13;s9;s4;s1s2s10;s1s3s11;s15;s16s19;s5;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15599.inp" -scrdir="/scratch/" chk=000290345.chk nprocshared=4 mem=3GB #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 000290345 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 19 19 20 17 18 17 18 8 9 16 6 8 12 21 7 13 22 9 10 23 11 24 15 25 11 17 18 14 26 27 14 28 29 19 30 20 31 20 32 33 1.4374 1.4399 1.1884 1.1889 1.5307 1.5242 1.4184 1.5677 1.549 1.5418 1.1348 1.5504 1.5105 1.1349 1.5867 1.5034 1.103 1.5072 1.1072 1.5003 1.1248 1.3593 1.4929 1.4869 1.5341 1.1026 1.1 1.3497 1.0724 1.0751 1.3436 1.0874 1.3531 1.0954 1.4522 1.0903 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 17 8 8 9 6 6 6 8 8 12 5 5 5 7 7 13 6 6 6 9 9 10 4 4 4 5 5 11 4 4 4 7 7 15 7 7 11 8 8 10 5 5 5 14 14 26 6 6 14 12 12 13 9 9 19 4 4 20 1 1 2 1 1 3 15 15 20 16 16 19 1 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 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 18 9 16 16 8 12 21 12 21 21 7 13 22 13 22 22 9 10 23 10 23 23 5 11 24 11 24 24 7 15 25 15 25 25 11 17 17 10 18 18 14 26 27 26 27 27 14 28 28 13 29 29 19 30 30 20 31 31 2 10 10 3 11 11 20 32 32 19 33 33 110.4905 111.5781 115.3408 118.5923 108.3029 100.4664 109.0465 130.9028 104.3424 102.5878 107.3883 99.7512 109.5797 132.3003 104.9464 101.7006 110.6693 100.0947 113.6843 104.4894 111.6021 115.4352 100.3549 102.9124 111.5038 112.0316 113.9228 114.6093 110.8671 114.1478 104.5646 110.2131 107.6604 109.039 115.3382 134.9742 109.6796 116.0567 133.7684 109.7297 98.7258 113.6466 113.1654 111.5761 112.7136 107.0436 107.5037 123.187 129.164 112.2057 119.9598 127.8118 122.6292 115.1971 122.1716 122.9467 114.4597 122.4058 119.3278 104.9598 135.7114 119.1494 105.1352 135.7152 120.7131 121.9962 117.2715 120.1512 121.6336 118.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 18 18 17 17 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 8 8 8 12 12 12 21 21 21 6 6 6 12 12 12 21 21 21 6 6 6 8 8 8 21 21 21 5 5 5 13 13 13 22 22 22 5 5 7 7 22 22 6 6 6 10 10 10 23 23 23 6 6 9 9 23 23 4 4 5 5 24 24 4 4 7 7 25 25 7 7 17 17 7 7 11 11 8 8 10 10 5 5 26 26 27 27 6 6 28 28 9 9 30 30 4 4 31 31 15 15 32 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 18 18 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 2 10 3 11 5 11 24 5 11 24 7 15 25 7 15 25 20 31 20 31 7 13 22 7 13 22 7 13 22 4 11 24 4 11 24 4 11 24 14 26 27 14 26 27 14 26 27 9 10 23 9 10 23 9 10 23 14 28 14 28 14 28 4 15 25 4 15 25 4 15 25 11 17 11 17 11 17 10 18 10 18 10 18 19 30 19 30 19 30 8 18 8 18 1 2 1 2 1 3 1 3 13 29 13 29 13 29 12 29 12 29 20 32 20 32 19 33 19 33 16 33 16 33 -179.5887 0.7016 179.4378 -0.7199 53.3502 -62.315 174.3509 -167.4737 76.8611 -46.473 12.0676 137.2464 -103.6855 -125.6416 -0.4628 118.6052 -143.7304 41.1466 -7.5472 177.3298 35.1628 175.4628 -78.3053 174.8428 -44.8572 61.3747 -77.8056 62.4944 168.7263 -82.2292 26.3732 158.515 155.1071 -96.2906 35.8513 33.8337 142.436 -85.4221 39.8952 -78.3567 159.2737 165.5261 47.2743 -75.0953 -72.518 169.2302 46.8606 33.0022 -76.8005 159.5261 -88.6601 161.5372 37.8638 149.5573 39.7547 -83.9188 32.4396 -151.5815 156.9355 -27.0856 -80.0699 95.909 -60.1598 172.4747 53.6562 46.7567 -80.6087 160.5727 172.1677 44.8022 -74.0163 54.8735 -123.9674 -59.7283 121.4309 177.3176 -1.5233 54.5047 -116.8902 -52.4557 136.1495 175.7466 4.3517 5.932 -174.5903 131.4562 -49.0661 -110.5711 68.9066 7.4326 -179.1589 -173.4383 -0.0297 178.4806 -1.157 -0.4068 179.9556 172.2441 -7.9532 0.454 -179.7433 -21.969 156.4289 97.8367 -83.7654 -141.6849 36.713 -6.9545 174.8025 177.3864 -0.8566 -3.7934 177.8426 176.765 -1.5991 10.2254 -170.9387 -175.0338 3.8021 -4.4083 176.7164 174.0309 -4.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9958 LenP2D= 33580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00506 0.00564 0.00669 0.01049 0.01078 0.01094 0.01169 0.01383 0.01439 0.01533 0.01644 0.01689 0.01754 0.01905 0.02110 0.02154 0.02380 0.02654 0.03304 0.03399 0.03537 0.03770 0.04100 0.04215 0.04615 0.04859 0.05008 0.05194 0.05684 0.05736 0.06095 0.06386 0.06562 0.07558 0.07643 0.07735 0.09090 0.09605 0.11415 0.12183 0.14775 0.15447 0.15608 0.15883 0.15989 0.15996 0.16010 0.16028 0.18771 0.20264 0.20414 0.20777 0.21682 0.21990 0.23851 0.24303 0.24726 0.25052 0.25677 0.26169 0.27078 0.27471 0.27726 0.28578 0.29204 0.30085 0.30262 0.30720 0.31123 0.31318 0.31633 0.31838 0.32684 0.32934 0.33355 0.33453 0.33723 0.34201 0.34789 0.35135 0.35291 0.36416 0.36490 0.36704 0.37235 0.38288 0.39925 0.45573 0.51318 0.51731 0.55344 0.96938 1.10019 RFO step: Lambda=-7.33196175D-07. 1 2 0.00115731 0.00000074 0.00000119 0.00000109 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 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.78355 2.75280 2.34088 2.34308 2.89489 2.85721 2.63340 2.93704 2.94130 2.92642 2.09514 2.97693 2.88840 2.10370 3.08137 2.82831 2.08066 2.85712 2.08122 2.85264 2.10154 2.60895 2.78373 2.79508 2.92210 2.09924 2.08587 2.58670 2.06615 2.06781 2.58822 2.07158 2.60331 2.06982 2.75367 2.07021 2.06333 1.88275 1.96772 2.08826 2.12523 1.89427 1.76932 1.86864 2.29931 1.80458 1.79494 1.88341 1.73850 1.87435 2.30127 1.81582 1.82043 1.87427 1.77611 2.01138 1.85703 1.92428 2.00762 1.78048 1.75849 1.91465 1.96804 2.01256 1.99683 1.89042 1.96007 1.89839 1.99802 1.79541 1.91265 2.00433 2.36378 1.91286 2.02011 2.32616 1.91093 1.71517 1.96557 1.99159 1.93055 1.97447 1.88408 1.87441 2.19520 2.20218 1.94863 2.14202 2.19165 2.14177 2.02617 2.11522 2.14330 2.00461 2.13522 2.11988 1.85610 2.30715 2.13100 1.86018 2.29201 2.11361 2.09102 2.07834 2.07231 2.09402 2.11630 -3.10266 0.04944 3.07992 -0.05992 0.82729 -1.20249 2.96911 -2.77571 1.47770 -0.63389 0.35666 2.58038 -1.58269 -2.31245 -0.08874 2.03138 -2.66381 0.48836 -0.02623 3.12595 0.57890 3.02214 -1.36917 3.05027 -0.78968 1.10220 -1.35856 1.08468 2.97656 -1.39535 0.47612 2.81419 2.70090 -1.71081 0.62726 0.58478 2.45626 -1.48885 0.71581 -1.31723 2.81013 2.94774 0.91471 -1.24112 -1.21564 3.03451 0.87868 0.62984 -1.31719 2.78143 -1.49371 2.84245 0.65788 2.61721 0.67018 -1.51439 0.55443 -2.74121 2.73224 -0.56340 -1.38037 1.60717 -1.16625 2.91517 0.84161 0.72486 -1.47690 2.73272 2.91274 0.71098 -1.36258 0.93688 -2.28556 -1.02316 2.03759 3.12395 -0.09849 0.96516 -1.90289 -0.92025 2.49488 3.01735 0.14930 0.12238 -3.02609 2.28746 -0.86101 -1.98955 1.14516 0.13166 3.06309 -2.94974 -0.01831 -3.08297 0.07072 -0.01925 3.13444 2.92956 -0.21005 0.04904 -3.09057 -0.39862 2.78598 1.66136 -1.43723 -2.50571 0.67888 -0.09939 2.99772 -3.08615 0.01097 -0.04423 3.11960 3.10459 -0.01477 0.11506 -3.06160 -3.03790 0.06863 -0.07993 3.09719 3.03958 -0.06648 0.00027 -0.00010 0.00018 0.00034 0.00009 0.00007 0.00008 -0.00002 0.00009 -0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00006 0.00001 -0.00007 -0.00001 0.00004 -0.00009 0.00004 -0.00014 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00011 0.00002 0.00004 0.00000 0.00000 -0.00012 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00005 -0.00006 0.00008 0.00009 -0.00016 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 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0.00021 0.00008 0.00035 -0.00024 -0.00037 -0.00010 0.00035 0.00052 0.00031 0.00016 0.00032 0.00011 0.00035 0.00052 0.00031 0.00031 0.00038 -0.00017 0.00076 0.00083 0.00028 0.00036 0.00043 -0.00012 0.00071 0.00036 0.00038 0.00003 0.00093 0.00057 -0.00051 -0.00040 -0.00077 -0.00020 -0.00009 -0.00046 -0.00045 -0.00033 -0.00071 -0.00066 -0.00161 -0.00043 -0.00138 0.00007 -0.00089 -0.00038 0.00169 -0.00006 0.00201 -0.00049 0.00157 -0.00131 -0.00033 -0.00146 -0.00048 -0.00112 -0.00014 0.00065 -0.00100 0.00136 -0.00030 0.00081 0.00045 -0.00010 -0.00047 -0.00134 -0.00141 0.00060 0.00053 0.00014 0.00019 0.00006 0.00012 0.00013 0.00018 -0.00053 -0.00058 -0.00019 -0.00024 0.00061 0.00063 -0.00041 -0.00039 -0.00022 0.00004 -0.00021 0.00004 0.00022 -0.00004 0.00020 -0.00006 0.00079 -0.00036 0.00014 0.00033 0.00040 0.00033 0.00023 -0.00010 0.00031 -0.00006 0.00001 -0.00019 0.00021 -0.00008 -0.00003 0.00017 0.00003 -0.00028 -0.00002 0.00017 -0.00029 0.00004 -0.00042 0.00008 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00009 -0.00010 0.00002 -0.00022 0.00005 0.00008 0.00001 0.00002 -0.00046 -0.00020 -0.00023 -0.00011 0.00006 -0.00011 -0.00005 -0.00014 -0.00022 0.00047 0.00001 -0.00018 -0.00010 -0.00023 0.00043 0.00005 -0.00039 0.00039 0.00037 -0.00006 -0.00031 0.00000 -0.00033 -0.00002 -0.00011 0.00001 0.00035 -0.00001 0.00002 0.00002 -0.00034 -0.00027 0.00023 0.00034 -0.00007 0.00003 -0.00001 0.00014 -0.00042 -0.00012 0.00000 -0.00006 0.00005 -0.00020 -0.00002 0.00020 -0.00003 0.00011 -0.00011 -0.00013 0.00016 -0.00005 0.00005 -0.00009 0.00004 0.00009 -0.00032 0.00023 0.00003 0.00021 -0.00023 0.00038 0.00036 -0.00074 0.00006 -0.00004 -0.00002 0.00006 -0.00011 0.00006 0.00055 0.00019 -0.00099 -0.00032 -0.00038 -0.00028 -0.00021 -0.00154 -0.00144 -0.00137 0.00059 0.00027 0.00049 0.00182 0.00150 0.00171 0.00060 0.00060 -0.00069 -0.00070 0.00019 -0.00021 -0.00026 -0.00003 -0.00043 -0.00048 0.00044 0.00003 -0.00002 -0.00016 -0.00034 0.00001 0.00008 -0.00010 0.00026 -0.00029 -0.00047 -0.00011 0.00038 0.00064 0.00037 0.00021 0.00047 0.00020 0.00032 0.00058 0.00031 0.00021 0.00025 -0.00024 0.00071 0.00075 0.00026 0.00030 0.00034 -0.00015 0.00041 0.00020 0.00002 -0.00019 0.00057 0.00036 -0.00068 -0.00053 -0.00095 -0.00043 -0.00028 -0.00070 -0.00067 -0.00051 -0.00094 -0.00071 -0.00159 -0.00042 -0.00130 0.00003 -0.00085 -0.00049 0.00158 -0.00011 0.00196 -0.00063 0.00144 -0.00153 -0.00048 -0.00170 -0.00065 -0.00135 -0.00030 0.00077 -0.00088 0.00143 -0.00022 0.00087 0.00046 0.00002 -0.00039 -0.00158 -0.00082 0.00036 0.00112 -0.00008 0.00019 -0.00022 0.00005 -0.00012 0.00015 -0.00021 -0.00049 -0.00003 -0.00030 0.00075 0.00068 -0.00035 -0.00042 -0.00024 0.00002 -0.00024 0.00002 0.00021 -0.00005 0.00028 0.00002 2.78434 2.75244 2.34103 2.34341 2.89529 2.85753 2.63363 2.93694 2.94161 2.92637 2.09515 2.97674 2.88861 2.10362 3.08134 2.82848 2.08069 2.85685 2.08120 2.85281 2.10124 2.60899 2.78331 2.79516 2.92211 2.09923 2.08581 2.58671 2.06616 2.06790 2.58812 2.07160 2.60309 2.06987 2.75376 2.07022 2.06335 1.88229 1.96752 2.08803 2.12512 1.89433 1.76921 1.86860 2.29916 1.80436 1.79542 1.88343 1.73831 1.87424 2.30104 1.81625 1.82047 1.87388 1.77650 2.01174 1.85697 1.92397 2.00762 1.78016 1.75847 1.91454 1.96805 2.01291 1.99682 1.89044 1.96010 1.89805 1.99775 1.79564 1.91300 2.00426 2.36381 1.91285 2.02025 2.32574 1.91081 1.71517 1.96551 1.99164 1.93034 1.97445 1.88428 1.87438 2.19530 2.20207 1.94850 2.14219 2.19160 2.14182 2.02608 2.11527 2.14339 2.00429 2.13546 2.11990 1.85631 2.30692 2.13138 1.86054 2.29127 2.11367 2.09099 2.07832 2.07237 2.09392 2.11636 -3.10212 0.04963 3.07892 -0.06024 0.82690 -1.20277 2.96889 -2.77725 1.47626 -0.63526 0.35726 2.58065 -1.58220 -2.31064 -0.08724 2.03308 -2.66322 0.48896 -0.02692 3.12525 0.57909 3.02192 -1.36943 3.05024 -0.79011 1.10172 -1.35812 1.08471 2.97654 -1.39551 0.47578 2.81421 2.70099 -1.71091 0.62752 0.58450 2.45579 -1.48897 0.71619 -1.31659 2.81050 2.94796 0.91518 -1.24092 -1.21531 3.03509 0.87899 0.63005 -1.31694 2.78119 -1.49300 2.84320 0.65814 2.61751 0.67051 -1.51454 0.55484 -2.74101 2.73226 -0.56359 -1.37980 1.60753 -1.16694 2.91464 0.84066 0.72442 -1.47718 2.73202 2.91207 0.71047 -1.36352 0.93618 -2.28714 -1.02357 2.03629 3.12397 -0.09935 0.96467 -1.90131 -0.92036 2.49684 3.01672 0.15074 0.12085 -3.02657 2.28575 -0.86167 -1.99090 1.14486 0.13244 3.06222 -2.94831 -0.01853 -3.08210 0.07118 -0.01923 3.13405 2.92798 -0.21088 0.04940 -3.08946 -0.39870 2.78617 1.66114 -1.43718 -2.50583 0.67903 -0.09960 2.99724 -3.08617 0.01067 -0.04348 3.12028 3.10424 -0.01519 0.11482 -3.06158 -3.03814 0.06865 -0.07972 3.09714 3.03986 -0.06646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000043 0.006088 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.010709e-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 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 19 19 20 17 18 17 18 8 9 16 6 8 12 21 7 13 22 9 10 23 11 24 15 25 11 17 18 14 26 27 14 28 29 19 30 20 31 20 32 33 1.473 1.4567 1.2387 1.2399 1.5319 1.512 1.3935 1.5542 1.5565 1.5486 1.1087 1.5753 1.5285 1.1132 1.6306 1.4967 1.101 1.5119 1.1013 1.5095 1.1121 1.3806 1.4731 1.4791 1.5463 1.1109 1.1038 1.3688 1.0934 1.0942 1.3696 1.0962 1.3776 1.0953 1.4572 1.0955 1.0919 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A67 A68 A69 A70 17 8 8 9 6 6 6 8 8 12 5 5 5 7 7 13 6 6 6 9 9 10 4 4 4 5 5 11 4 4 4 7 7 15 7 7 11 8 8 10 5 5 5 14 14 26 6 6 14 12 12 13 9 9 19 4 4 20 1 1 2 1 1 3 15 15 20 16 16 19 1 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 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 18 9 16 16 8 12 21 12 21 21 7 13 22 13 22 22 9 10 23 10 23 23 5 11 24 11 24 24 7 15 25 15 25 25 11 17 17 10 18 18 14 26 27 26 27 27 14 28 28 13 29 29 19 30 30 20 31 31 2 10 10 3 11 11 20 32 32 19 33 33 107.8734 112.7419 119.6484 121.7669 108.5335 101.3743 107.0654 131.7405 103.3948 102.8425 107.9117 99.6085 107.3922 131.8531 104.0386 104.3027 107.388 101.7637 115.2435 106.3999 110.253 115.0281 102.0142 100.7539 109.7013 112.7605 115.3114 114.41 108.313 112.304 108.7699 114.4779 102.8697 109.5869 114.8399 135.4349 109.5987 115.7438 133.2792 109.4881 98.2721 112.6186 114.1097 110.6121 113.1291 107.9497 107.3957 125.7754 126.1753 111.648 122.729 125.5721 122.7144 116.091 121.1934 122.8019 114.8559 122.3393 121.4601 106.3467 132.1897 122.097 106.5804 131.3224 121.1009 119.8067 119.0804 118.7348 119.9786 121.2553 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 18 18 17 17 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 8 8 8 12 12 12 21 21 21 6 6 6 12 12 12 21 21 21 6 6 6 8 8 8 21 21 21 5 5 5 13 13 13 22 22 22 5 5 7 7 22 22 6 6 6 10 10 10 23 23 23 6 6 9 9 23 23 4 4 5 5 24 24 4 4 7 7 25 25 7 7 17 17 7 7 11 11 8 8 10 10 5 5 26 26 27 27 6 6 28 28 9 9 30 30 4 4 31 31 15 15 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 17 17 18 18 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 2 10 3 11 5 11 24 5 11 24 7 15 25 7 15 25 20 31 20 31 7 13 22 7 13 22 7 13 22 4 11 24 4 11 24 4 11 24 14 26 27 14 26 27 14 26 27 9 10 23 9 10 23 9 10 23 14 28 14 28 14 28 4 15 25 4 15 25 4 15 25 11 17 11 17 11 17 10 18 10 18 10 18 19 30 19 30 19 30 8 18 8 18 1 2 1 2 1 3 1 3 13 29 13 29 13 29 12 29 12 29 20 32 20 32 19 33 19 33 16 33 16 -177.7695 2.8326 176.4663 -3.4332 47.3999 -68.8977 170.1173 -159.0364 84.666 -36.3191 20.4354 147.8449 -90.6815 -132.4939 -5.0844 116.3892 -152.6254 27.9812 -1.5027 179.1038 33.1684 173.1558 -78.4477 174.7674 -45.2452 63.1513 -77.8397 62.1478 170.5443 -79.9478 27.2797 161.2414 154.7503 -98.0222 35.9395 33.5057 140.7332 -85.305 41.013 -75.4716 161.0086 168.8933 52.4088 -71.111 -69.6508 173.8646 50.3448 36.0872 -75.4694 159.3643 -85.5831 162.8602 37.6939 149.9549 38.3982 -86.7681 31.7667 -157.0597 156.546 -32.2804 -79.0894 92.0843 -66.8214 167.027 48.2208 41.5312 -84.6203 156.5734 166.8878 40.7362 -78.07 53.6795 -130.9527 -58.6225 116.7453 178.9889 -5.6433 55.2995 -109.0278 -52.7267 142.946 172.8817 8.5544 7.0121 -173.3819 131.0616 -49.3325 -113.993 65.613 7.5438 175.5023 -169.0074 -1.049 -176.6413 4.0518 -1.1031 179.59 167.8515 -12.0351 2.8098 -177.0768 -22.8391 159.6248 95.1888 -82.3473 -143.5667 38.8972 -5.6948 171.7569 -176.8232 0.6284 -2.534 178.7401 177.8797 -0.8462 6.5927 -175.4166 -174.0587 3.932 -4.5799 177.456 174.1551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 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4.253195 1.393536 3.702168 4.412498 3.726154 2.529968 2.538995 3.610447 3.099271 5.115653 5.587432 5.939976 2.828773 0.000000 1.472991 1.238743 3.549764 3.967697 4.392999 3.709249 2.748012 3.728140 3.743016 1.473087 2.332463 5.509579 5.130204 5.947372 4.082342 4.534359 0.000000 1.456721 3.543124 1.239902 3.519564 3.933361 4.101146 3.718714 2.745874 4.200121 2.335863 1.479095 4.887443 5.581409 5.898598 4.891737 3.816748 2.368303 0.000000 5.293529 5.115980 5.870933 2.838578 5.024647 5.054196 3.786148 4.264066 2.527727 4.046257 4.359603 6.560160 6.110484 6.904057 1.369626 2.439542 4.655857 5.102060 0.000000 5.174123 5.639350 5.159069 2.433056 4.832091 5.271121 4.259009 3.774608 2.938780 4.231720 4.068342 6.315499 6.417214 6.959763 2.461929 1.377613 4.915771 4.654955 1.457181 0.000000 5.646632 6.054811 5.432256 2.293368 1.108699 2.157813 2.879192 2.109821 2.504032 3.645271 3.344686 2.095380 2.541452 2.535740 3.949842 3.541221 5.115955 4.757061 4.735015 4.572824 0.000000 4.089109 4.127849 4.741505 3.747565 2.165460 1.113232 2.138161 2.889812 3.455208 2.336152 2.644211 2.604450 2.101488 2.689358 4.729028 5.033888 3.384378 3.770585 5.778005 5.939909 3.060659 0.000000 4.353709 3.225928 5.738766 3.492804 3.507200 2.274497 1.101040 3.772054 2.261436 2.201513 3.395367 4.657007 3.144216 4.380723 2.785449 4.564057 3.013865 4.536052 4.059933 4.844917 3.749561 2.719513 0.000000 4.317598 5.730265 3.161756 2.167305 2.258604 3.506901 3.772259 1.101332 3.472292 3.408134 2.207968 3.133194 4.602511 4.441733 4.633775 2.690632 4.523704 2.986008 4.855364 4.055157 2.682560 3.773441 4.871552 0.000000 5.600123 5.339446 6.046670 2.145891 2.681237 2.604167 2.168722 3.033416 1.112085 3.374523 3.720893 3.985093 3.143626 3.913361 2.154305 3.224793 4.693193 5.121893 3.207103 3.643228 2.105148 3.664967 2.623821 3.903293 0.000000 5.523761 6.355015 5.052120 4.479271 2.226076 2.792553 4.193110 3.165419 4.857163 4.257140 3.689415 1.110871 2.983977 2.198760 6.341478 5.645535 5.374809 4.619117 7.165511 6.882174 3.059846 2.524756 5.018880 3.376271 4.819278 0.000000 6.607767 7.450501 5.853131 4.274197 2.238970 3.399625 4.713068 3.289655 4.808686 5.084745 4.415685 1.103794 3.301760 2.224931 6.295561 5.343448 6.415919 5.515360 7.007532 6.598151 2.416123 3.692684 5.595444 3.264284 4.496525 1.791134 0.000000 6.649708 5.992505 7.402790 4.971082 3.395523 2.342148 3.280874 4.731488 4.097126 4.474468 5.054192 3.472462 1.093361 2.199069 5.207487 6.341183 5.596447 6.400387 6.502347 7.014634 3.449657 2.826101 3.221665 5.629298 3.551230 3.989098 4.307858 0.000000 7.623053 7.715348 7.604751 5.613972 3.378421 3.398860 4.893517 4.912802 5.408531 5.727349 5.673329 2.327677 2.194011 1.094238 6.816242 6.935294 6.995219 6.936400 7.891653 7.954181 3.439742 3.671528 5.330172 5.377220 4.806663 2.840663 2.652531 2.650766 0.000000 5.486815 4.475595 6.652784 3.499122 4.847774 4.267524 2.895141 4.658094 2.221719 3.712044 4.591379 6.276550 5.058758 6.157643 1.096232 3.923230 4.345313 5.595647 2.152408 3.465731 4.597829 5.015482 2.600115 5.578997 2.608828 6.890449 6.943368 5.125718 7.079955 0.000000 4.886205 6.126186 3.935863 2.103518 4.008382 4.977689 4.523042 2.691544 3.495295 4.206593 3.360970 5.239508 6.146710 6.287572 3.921859 1.095302 5.070934 3.824535 3.455208 2.170673 3.930426 5.488840 5.456459 2.391488 4.105363 5.681432 5.306205 7.006497 7.246517 5.014915 0.000000 5.958077 5.560487 6.692978 3.932994 6.096184 6.022437 4.663274 5.342078 3.519063 4.902959 5.325765 7.631305 7.039271 7.906224 2.137210 3.421924 5.297707 5.939042 1.095507 2.208005 5.790179 6.724278 4.751701 5.919608 4.124111 8.232618 8.090997 7.331520 8.878935 2.482017 4.355818 0.000000 5.810461 6.421457 5.602487 3.412840 5.800233 6.330427 5.330713 4.646890 4.029311 5.186415 4.919559 7.240150 7.483048 7.967371 3.448630 2.143173 5.726210 5.286027 2.228586 1.091869 5.529502 6.965230 5.903799 4.741422 4.691916 7.784376 7.436845 8.097397 8.948249 4.369381 2.510009 2.557041 0.000000 0.4401058 0.3500211 0.2889966 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9927 LenP2D= 33407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.291806337420 -896.397665179508 -0.105858842088 -896.534471638699 -0.136806459191 -895.676623061461 0.857848577238 -896.571881709138 -0.895258647677 -896.650327296994 -0.078445587856 -896.653799078764 -0.003471781770 -896.654330812943 -0.000531734179 -896.654343087695 -0.000012274752 -896.654355669456 -0.000012581761 -896.654356947010 -0.000001277554 -896.654370950756 -0.000014003746 -896.654371360262 -0.000000409506 -896.654371159097 0.000000201165 -896.654371767027 -0.000000607930 -896.654371811834 -0.000000044807 -896.654371813984 -0.000000002149 -896.654371814462 -0.000000000478 -896.654371814551 -0.000000000089 -896.654371814583 -0.000000000032 -896.654371815 20 8.932288470299e+02 -5.226988713056e+03 1.868612380669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65634904e+00 -1.91817608e+00 4.02133345e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008239920 0.013743180 0.001794698 0.020174446 0.015878071 -0.078776017 0.008913461 0.023181170 0.077705161 0.018666499 0.009493106 0.005364582 -0.006924568 -0.001294782 -0.005572429 -0.004288445 0.006727503 0.009896733 0.000779568 0.007162426 -0.001837095 -0.006182147 -0.001355675 0.003269347 -0.014902618 -0.017024443 0.000640014 0.004454116 0.003377173 -0.020859927 -0.003318254 0.000865277 0.017783734 0.001604669 -0.000730345 0.003923194 0.009675293 -0.006140458 -0.004297691 -0.005270067 -0.001956055 0.013257069 -0.009477156 -0.001465158 -0.008195899 -0.017115193 0.000131754 0.008214504 -0.023477533 -0.024101295 0.067624765 -0.009683947 -0.026266738 -0.066529746 0.014985986 -0.005212929 0.006136132 0.014906035 -0.006801473 -0.003368466 0.004105235 0.014728885 -0.004220969 0.003989353 -0.011101688 0.004994729 0.003291933 -0.000541197 0.001213629 0.002980342 -0.002514273 -0.003621745 0.002635361 0.008454995 -0.004012253 0.000844660 0.005440396 -0.000412682 -0.002026412 -0.001389033 0.002051041 -0.008438370 -0.001494121 -0.013267733 -0.013651492 -0.001214477 -0.003892298 0.000662576 -0.000420385 -0.006228136 -0.000713309 0.000872081 0.000008879 0.001751266 -0.000001850 -0.004386344 0.002808792 0.000970357 0.005601219 0.078776017 0.017241335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.674266709981 -896.674307096491 -0.000040386510 -896.674306611588 0.000000484903 -896.674307345485 -0.000000733897 -896.674307435183 -0.000000089697 -896.674307451087 -0.000000015904 -896.674307454347 -0.000000003260 -896.674307454516 -0.000000000169 -896.674307454590 -0.000000000075 -896.674307454586 0.000000000005 -896.674307454598 -0.000000000013 -896.674307455 11 8.924067296646e+02 -5.196266956241e+03 1.853729750950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 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 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 -18.816231 -18.788792 -18.787855 -14.060018 -10.049034 -10.046912 -9.985848 -9.978254 -9.955948 -9.953421 -9.952975 -9.951590 -9.936061 -9.934227 -9.925793 -9.925082 -9.924323 -9.921473 -9.917311 -9.909703 -1.028295 -0.990338 -0.948056 -0.910617 -0.821524 -0.786219 -0.758445 -0.730298 -0.701538 -0.683269 -0.653579 -0.624845 -0.609513 -0.593943 -0.577371 -0.553481 -0.536707 -0.511289 -0.493957 -0.490400 -0.477092 -0.461377 -0.443002 -0.438703 -0.429557 -0.425505 -0.418552 -0.410452 -0.401135 -0.396098 -0.389303 -0.380046 -0.371691 -0.369228 -0.362840 -0.359076 -0.343155 -0.332079 -0.329665 -0.324950 -0.316851 -0.303124 -0.295936 -0.279521 -0.274005 -0.260074 -0.255091 -0.240536 -0.232491 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13255 0.85909 0.96579 0.90380 1.21131 1.18735 0.97542 0.43619 0.40826 0.15785 1.13257 0.85907 0.98441 0.85480 1.09658 1.17338 1.09096 0.35428 0.38187 0.23512 1.13257 0.85908 0.98363 0.85546 1.11440 1.16329 1.08424 0.37265 0.37799 0.23002 1.15934 0.83093 0.82995 0.73190 1.03646 1.02908 0.95880 0.19502 0.28446 0.10221 1.17435 0.81396 0.72501 0.56757 0.85219 0.91900 0.84456 -0.00622 0.11437 0.04327 1.17434 0.81399 0.72356 0.59773 0.84741 0.91392 0.85580 0.01127 0.16297 0.03832 1.17435 0.81389 0.71955 0.68478 0.84986 0.82968 0.93393 0.07608 0.03048 0.25175 1.17438 0.81391 0.72656 0.72020 0.85923 0.77892 0.94788 0.09080 0.06102 0.24900 1.17442 0.81401 0.73255 0.60601 0.93931 0.88048 0.74819 0.09941 0.11921 -0.01529 1.17433 0.81375 0.74894 0.45943 0.82743 0.85164 0.92543 0.14993 0.00727 -0.13109 1.17435 0.81375 0.75024 0.46590 0.83402 0.84213 0.92427 0.12973 0.02998 -0.16225 1.17428 0.81418 0.72258 0.68076 0.84481 0.92132 0.89880 0.10887 0.22989 0.15842 1.17447 0.81406 0.75546 0.53454 0.87293 0.76330 0.93913 0.07610 0.22436 0.14374 1.17451 0.81415 0.75779 0.51206 0.92929 0.75559 0.87468 0.13712 0.22468 0.00232 1.17435 0.81412 0.74658 0.52398 0.88237 0.79821 0.92809 0.01026 0.21975 0.16504 1.17440 0.81421 0.76491 0.44300 0.84127 0.81905 0.92726 0.04851 0.18691 0.13484 1.17462 0.81380 0.79893 0.28625 0.79820 0.82359 0.82278 0.16232 0.16754 0.07436 1.17461 0.81382 0.79990 0.28233 0.78859 0.82790 0.83134 0.16398 0.16650 0.06674 1.17443 0.81418 0.75591 0.52371 0.91708 0.77446 0.90907 0.11624 0.22947 -0.01229 1.17430 0.81427 0.74188 0.53544 0.90046 0.84395 0.89408 0.13084 0.23168 0.00806 0.51358 0.23756 0.51020 0.23830 0.51162 0.21638 0.51232 0.19476 0.51361 0.23674 0.50707 0.25875 0.51297 0.25776 0.51254 0.23806 0.51304 0.24962 0.51318 0.25886 0.51456 0.24465 0.51449 0.25154 0.51251 0.25551 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.237605 -0.163060 -0.173312 -0.158136 -0.048045 -0.139315 -0.364337 -0.421895 -0.098296 0.172935 0.197884 -0.553923 -0.298094 -0.182178 -0.262753 -0.154365 0.077607 0.084282 -0.202251 -0.274966 0.248854 0.251504 0.272003 0.292914 0.249655 0.234174 0.229269 0.249404 0.237341 0.227956 0.240797 0.233971 0.231980 0.00000 -1.84158629e+00 -2.19926545e+00 9.42614890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6808 -5.5900 0.2396 7.2949 -110.6268 -132.1839 -116.9320 -13.8341 0.6563 0.7199 9.2874 -12.2697 2.9822 -13.8341 0.6563 0.7199 -20.0990 -9.4584 -4.6001 -23.5601 -34.8416 6.6585 -21.1224 -39.7824 -8.4298 -0.2251 -2588.3813 -2150.2547 -1189.8700 -107.3339 -8.5505 -141.7462 -22.6823 17.0668 -26.6219 -821.4808 -650.7204 -595.5436 1.6730 -8.5217 -78.2803 0 -896.6743075 3.675E-9 1.063E-4 6.9049672,-9.1221857,2.2172185,-10.2853459,0.4879339,0.5352397 C01 [X(C16H13N1O3)] -1.8415863 -2.1992654 0.0942615 @ 0.000092815 0.000152479 0.000289792 0.000051594 0.000018212 -0.000182298 0.000019099 0.000022093 0.000351952 -0.000030063 -0.000094701 0.000036782 -0.000149915 -0.000017617 -0.000101357 0.000075285 0.000059274 0.000038007 -0.000051255 -0.000022767 -0.000009637 0.000072637 0.000193850 0.000131943 -0.000170338 -0.000018955 -0.000156579 0.000155347 0.000145374 -0.000108993 -0.000161076 -0.000076963 0.000095608 0.000044102 0.000007984 0.000052777 0.000010473 -0.000077130 -0.000005747 -0.000002148 0.000028443 0.000009914 0.000092999 -0.000072933 0.000023014 0.000215066 -0.000105457 -0.000025295 -0.000210842 -0.000301286 0.000096117 0.000058238 -0.000000780 -0.000543715 -0.000049066 0.000037102 -0.000045404 -0.000093735 0.000052296 0.000058292 0.000039276 -0.000002104 -0.000013107 -0.000024199 -0.000020433 0.000017336 0.000043991 -0.000018580 -0.000006286 0.000023180 0.000000711 -0.000006841 0.000053135 0.000062821 0.000053558 -0.000002910 0.000007242 -0.000042869 0.000009687 0.000011897 -0.000025144 -0.000016688 0.000002842 0.000006912 -0.000029673 0.000019359 -0.000029841 -0.000012993 -0.000002788 -0.000001158 -0.000041516 0.000017887 0.000017320 -0.000004282 -0.000008423 0.000004544 -0.000006227 0.000001051 0.000020405 254.17609999999985 AuxInfo=1/0/N:19,20,14,13,12,15,16,6,5,9,7,10,11,8,17,18,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33OO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s7;s8s10;s5;s6;s12s13;s9;s4;s1s2s10;s1s3s11;s15;s16s19;s5;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290345 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:19,20,14,13,12,15,16,6,5,9,7,10,11,8,17,18,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33OO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s7;s8s10;s5;s6;s12s13;s9;s4;s1s2s10;s1s3s11;s15;s16s19;s5;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3193.inp" -scrdir="/scratch/" chk=000290345-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 000290345 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000561 0.000138 0.023383 0.007735 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.713693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.4562186372 226 532 226 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 33 33 33 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,14,13,12,15,16,6,5,9,7,10,11,8,17,18,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33OO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s7;s8s10;s5;s6;s12s13;s9;s4;s1s2s10;s1s3s11;s15;s16s19;s5;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368287 0.000000 2.361959 4.662253 0.000000 4.345013 4.951964 4.210798 0.000000 4.825693 5.394388 4.632520 2.400414 0.000000 4.535638 4.462174 5.085963 3.042976 1.554213 0.000000 3.845860 3.374639 4.862978 2.548365 2.530460 1.575323 0.000000 3.841612 4.879903 3.345353 1.531911 1.556470 2.525081 2.672026 0.000000 4.603886 4.440992 5.164916 1.511968 2.709941 2.583746 1.630591 2.534481 0.000000 2.358196 2.481022 3.548287 2.725475 2.967998 2.383918 1.496677 2.450558 2.505385 0.000000 2.353604 3.547360 2.479305 2.344570 2.555265 2.721906 2.425310 1.511925 2.900382 1.380595 0.000000 5.824935 6.484511 5.408296 3.893451 1.548596 2.400642 3.818261 2.833754 4.207795 4.201855 3.713855 0.000000 6.014461 5.733424 6.503747 4.196016 2.354753 1.528478 2.833907 3.764847 3.598078 3.878532 4.215460 2.413798 0.000000 6.579577 6.709889 6.618531 4.595016 2.340571 2.336867 3.850736 3.880611 4.402803 4.649208 4.600804 1.546311 1.368824 0.000000 5.012722 4.496041 5.854453 2.509425 4.212312 3.950760 2.641465 3.801881 1.509549 3.279359 3.879027 5.717290 4.912373 5.841578 0.000000 4.652059 5.487345 4.253194 1.393537 3.702168 4.412498 3.726153 2.529968 2.538995 3.610447 3.099271 5.115652 5.587432 5.939977 2.828773 0.000000 1.472991 1.238744 3.549764 3.967697 4.392998 3.709249 2.748013 3.728139 3.743016 1.473088 2.332463 5.509579 5.130204 5.947372 4.082341 4.534358 0.000000 1.456721 3.543124 1.239902 3.519564 3.933361 4.101147 3.718714 2.745874 4.200121 2.335863 1.479095 4.887443 5.581410 5.898599 4.891737 3.816748 2.368302 0.000000 5.293529 5.115981 5.870932 2.838578 5.024646 5.054196 3.786148 4.264065 2.527726 4.046257 4.359603 6.560159 6.110484 6.904057 1.369626 2.439542 4.655857 5.102059 0.000000 5.174123 5.639351 5.159069 2.433056 4.832091 5.271121 4.259009 3.774607 2.938780 4.231720 4.068342 6.315498 6.417214 6.959763 2.461929 1.377613 4.915771 4.654955 1.457181 0.000000 5.646632 6.054811 5.432256 2.293368 1.108699 2.157813 2.879192 2.109821 2.504032 3.645271 3.344687 2.095379 2.541452 2.535741 3.949842 3.541222 5.115955 4.757062 4.735014 4.572824 0.000000 4.089108 4.127849 4.741505 3.747564 2.165460 1.113232 2.138162 2.889811 3.455208 2.336151 2.644211 2.604450 2.101488 2.689358 4.729028 5.033888 3.384379 3.770585 5.778005 5.939908 3.060659 0.000000 4.353709 3.225928 5.738766 3.492804 3.507199 2.274497 1.101040 3.772053 2.261436 2.201513 3.395367 4.657007 3.144216 4.380723 2.785449 4.564057 3.013866 4.536052 4.059933 4.844918 3.749561 2.719513 0.000000 4.317598 5.730265 3.161756 2.167304 2.258604 3.506901 3.772258 1.101332 3.472292 3.408134 2.207968 3.133193 4.602511 4.441734 4.633774 2.690632 4.523704 2.986008 4.855363 4.055156 2.682560 3.773441 4.871552 0.000000 5.600123 5.339446 6.046670 2.145891 2.681237 2.604167 2.168721 3.033415 1.112085 3.374523 3.720894 3.985092 3.143626 3.913361 2.154305 3.224794 4.693193 5.121894 3.207103 3.643228 2.105148 3.664967 2.623821 3.903293 0.000000 5.523762 6.355015 5.052120 4.479271 2.226076 2.792553 4.193110 3.165420 4.857163 4.257139 3.689415 1.110871 2.983977 2.198760 6.341478 5.645535 5.374809 4.619118 7.165510 6.882174 3.059845 2.524756 5.018880 3.376271 4.819278 0.000000 6.607767 7.450501 5.853132 4.274197 2.238970 3.399625 4.713068 3.289656 4.808686 5.084744 4.415685 1.103794 3.301760 2.224931 6.295561 5.343449 6.415919 5.515361 7.007532 6.598151 2.416124 3.692684 5.595444 3.264285 4.496525 1.791134 0.000000 6.649708 5.992505 7.402790 4.971082 3.395523 2.342149 3.280875 4.731488 4.097127 4.474468 5.054193 3.472462 1.093362 2.199069 5.207486 6.341183 5.596448 6.400387 6.502347 7.014634 3.449657 2.826102 3.221665 5.629298 3.551230 3.989099 4.307858 0.000000 7.623053 7.715349 7.604751 5.613972 3.378422 3.398860 4.893517 4.912803 5.408532 5.727349 5.673330 2.327678 2.194011 1.094239 6.816242 6.935294 6.995220 6.936400 7.891653 7.954181 3.439742 3.671528 5.330172 5.377221 4.806663 2.840663 2.652530 2.650767 0.000000 5.486815 4.475596 6.652784 3.499122 4.847774 4.267524 2.895140 4.658093 2.221719 3.712044 4.591380 6.276550 5.058758 6.157643 1.096232 3.923230 4.345313 5.595648 2.152409 3.465732 4.597829 5.015482 2.600115 5.578997 2.608828 6.890449 6.943368 5.125718 7.079955 0.000000 4.886204 6.126185 3.935862 2.103518 4.008382 4.977688 4.523041 2.691543 3.495294 4.206592 3.360969 5.239507 6.146710 6.287572 3.921858 1.095302 5.070933 3.824535 3.455207 2.170673 3.930426 5.488839 5.456458 2.391487 4.105363 5.681431 5.306205 7.006497 7.246516 5.014915 0.000000 5.958076 5.560487 6.692978 3.932995 6.096184 6.022437 4.663274 5.342078 3.519063 4.902959 5.325765 7.631305 7.039272 7.906225 2.137211 3.421924 5.297706 5.939042 1.095508 2.208005 5.790180 6.724278 4.751701 5.919608 4.124111 8.232618 8.090997 7.331520 8.878936 2.482017 4.355818 0.000000 5.810461 6.421458 5.602487 3.412840 5.800233 6.330427 5.330713 4.646890 4.029311 5.186415 4.919560 7.240150 7.483048 7.967372 3.448630 2.143174 5.726210 5.286027 2.228586 1.091869 5.529502 6.965230 5.903800 4.741422 4.691917 7.784376 7.436845 8.097397 8.948249 4.369381 2.510009 2.557041 0.000000 C16H13NO3 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,14,13,12,15,16,6,5,9,7,10,11,8,17,18,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:33OO1O1NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s4s7;s7;s8s10;s5;s6;s12s13;s9;s4;s1s2s10;s1s3s11;s15;s16s19;s5;s6;s7;s8;s9;s12;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4401058 0.3500211 0.2889966 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= 10731 NPrTT= 55737 LenC2= 9927 LenP2D= 33407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -896.311013453110 -896.398834446501 -0.087820993391 -896.534028277302 -0.135193830801 -895.598219816586 0.935808460716 -896.595951236815 -0.997731420229 -896.663157921203 -0.067206684388 -896.672651814246 -0.009493893042 -896.674473329058 -0.001821514812 -896.674676955401 -0.000203626343 -896.674729626412 -0.000052671011 -896.674733432738 -0.000003806326 -896.674394058832 0.000339373906 -896.674394134622 -0.000000075790 -896.674394172420 -0.000000037799 -896.674394888830 -0.000000716410 -896.674395026496 -0.000000137666 -896.674395036130 -0.000000009634 -896.674395037357 -0.000000001227 -896.674395038011 -0.000000000654 -896.674395038036 -0.000000000025 -896.674395038039 -0.000000000003 -896.674395038 21 8.924063169700e+02 -5.196266358828e+03 1.853729428183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857994. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.00D+03 5.31D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.28D+02 4.45D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.39D+00 2.34D-01. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.06D-03 3.59D-03. 79 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.98D-07 5.39D-05. 12 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.11D-10 6.94D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.77D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.115 12.577 207.634 1.676 2.311 184.149 316.196 13.167 587.991 20.388 -19.812 508.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3219.700S 2018-04-12T12:38:29.000+02:00 -18.81624 -18.78880 -18.78786 -14.06001 -10.04904 -10.04692 -9.98584 -9.97825 -9.95595 -9.95342 -9.95298 -9.95159 -9.93609 -9.93424 -9.92580 -9.92510 -9.92433 -9.92147 -9.91730 -9.90971 -1.02830 -0.99034 -0.94806 -0.91062 -0.82153 -0.78622 -0.75844 -0.73030 -0.70154 -0.68327 -0.65358 -0.62485 -0.60952 -0.59394 -0.57737 -0.55349 -0.53671 -0.51129 -0.49396 -0.49040 -0.47710 -0.46138 -0.44300 -0.43871 -0.42956 -0.42551 -0.41855 -0.41045 -0.40113 -0.39610 -0.38931 -0.38005 -0.37169 -0.36923 -0.36284 -0.35908 -0.34316 -0.33208 -0.32967 -0.32495 -0.31685 -0.30313 -0.29594 -0.27953 -0.27400 -0.26008 -0.25509 -0.24054 -0.23250 -0.17511 -0.14388 -0.07202 -0.04876 -0.02327 0.00052 0.02832 0.04762 0.05629 0.05955 0.06725 0.07481 0.08625 0.09173 0.09658 0.09755 0.10900 0.11218 0.11558 0.12251 0.13255 0.13853 0.13894 0.14204 0.15354 0.15854 0.16185 0.16792 0.17478 0.19268 0.19425 0.20516 0.20760 0.22038 0.22239 0.22954 0.23224 0.25098 0.25438 0.26335 0.26727 0.27128 0.28026 0.28610 0.28789 0.29334 0.30039 0.30579 0.31599 0.31811 0.31947 0.32704 0.33831 0.33972 0.34938 0.36199 0.36693 0.37437 0.37637 0.38902 0.39133 0.39394 0.40310 0.41282 0.42327 0.43359 0.43817 0.44458 0.45088 0.46576 0.46994 0.49157 0.49418 0.49849 0.50735 0.51873 0.53252 0.53893 0.55225 0.56826 0.57190 0.58509 0.59148 0.59937 0.61211 0.62454 0.63818 0.64582 0.66584 0.67335 0.69217 0.70189 0.72169 0.73537 0.74362 0.75584 0.78379 0.82116 0.82818 0.84977 0.85770 0.86540 0.88011 0.88828 0.89478 0.90531 0.91341 0.92466 0.94044 0.95458 0.96273 0.97701 0.99713 1.00676 1.03719 1.04709 1.07126 1.08386 1.11078 1.11793 1.13669 1.14315 1.15388 1.17561 1.21293 1.24326 1.25902 1.30350 1.34397 1.36398 1.40915 1.45666 1.52089 1.61313 1.62775 1.70230 1.72740 22.29896 22.37790 22.44312 22.47732 22.49511 22.51173 22.55198 22.59775 22.60660 22.61869 22.63566 22.65464 22.69159 22.69509 22.73354 22.75635 31.49284 41.48801 41.52184 41.53650 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.237616 -0.163086 -0.173312 -0.158126 -0.048428 -0.139401 -0.364511 -0.421960 -0.098154 0.173075 0.198204 -0.553642 -0.297987 -0.182377 -0.262727 -0.154556 0.077655 0.084204 -0.202297 -0.274961 0.248983 0.251605 0.271997 0.292865 0.249662 0.234141 0.229263 0.249404 0.237390 0.227890 0.240877 0.233987 0.231937 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 O N C C C C C C C C C C C C C C C C -0.237616 -0.163086 -0.173312 -0.158126 0.200554 0.112205 -0.092514 -0.129095 0.151507 0.173075 0.198204 -0.090238 -0.048583 0.055012 -0.034836 0.086321 0.077655 0.084204 0.031690 -0.043023 0.00000 -2.14762507e+00 1.89001607e+00 -2.25719492e-01 1.87114868e+02 1.25772707e+01 2.07633837e+02 1.67562958e+00 2.31124679e+00 1.84149249e+02 -3.5499 -0.0010 -0.0009 -0.0007 6.3041 14.4754 48.3107 69.8737 82.2737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.2919 69.8719 82.2640 101.6646 159.8529 167.7226 173.2923 221.2933 272.5240 293.9336 337.9049 350.2135 372.8642 398.9340 424.4549 445.6651 454.5947 498.9737 521.0942 574.4313 585.3725 598.5021 617.5825 623.3281 632.7331 682.0868 696.4716 701.4096 712.9031 725.5099 729.6046 747.6341 755.4415 769.3001 781.2451 830.9612 847.7909 911.4593 912.0948 915.3433 932.1907 939.5798 967.4634 980.4261 983.6230 997.8080 1016.7546 1030.2376 1056.8961 1068.2762 1092.2854 1113.0373 1122.4754 1137.9207 1145.2637 1164.9560 1188.1541 1192.3362 1204.7782 1220.0303 1231.4871 1235.8217 1252.3347 1289.6492 1302.6131 1311.3555 1335.0692 1340.1958 1354.1494 1378.5461 1388.8919 1411.8203 1433.2573 1461.1676 1564.2788 1567.8159 1584.7287 1639.4531 1673.5792 1714.5866 2913.2245 2921.1262 2964.2679 2985.2321 3060.0945 3078.5833 3081.5396 3128.4677 3144.3606 3153.3533 3154.8666 3183.9343 3191.5270 7.3021 7.2760 5.1746 4.3786 6.6074 2.8779 12.6524 6.2083 4.5726 6.9704 3.7012 3.8394 4.0724 3.2974 6.6246 4.4127 4.9971 4.1472 4.1497 5.1595 9.3328 5.5942 5.2839 3.9970 4.3865 4.7849 5.3743 1.6166 1.9486 4.6094 5.6518 5.9409 4.5539 1.8453 4.1835 3.6350 2.6209 2.0709 2.1715 2.2160 1.4185 3.3797 1.2940 3.3321 2.9796 3.5746 3.3789 3.0207 1.9292 1.7142 1.4721 1.5234 1.6800 1.8606 2.3984 1.2497 1.2197 1.3176 1.4958 1.5869 1.4685 1.7774 1.5833 2.1539 1.7425 1.7396 1.8806 1.3437 1.6191 1.7896 1.7411 1.1895 2.0778 1.1086 6.5871 5.9753 8.4449 5.9226 13.0647 12.9446 1.0840 1.0804 1.0679 1.0807 1.0967 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