Gaussian 09 GINC-KIMIK2019 CBGUSER 000198699 EM64L-G09RevD.01 3-Nov-2017 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 284.13759999999985 0 1 AuxInfo=1/0/N:18,19,16,17,14,20,15,13,11,10,12,21,9,8,4,3,2,6,7,5,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.2,19.1,20.1/rA:35OOOOO1OO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s2;s3s10;s1s8s10;s4s11;s1s13;s8;s15;s15;s16;s17;s18s19;s6s7s20;s10;s11;s12;s13;s14;s14;s2;s3;s4;s16;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31501.inp" -scrdir="/scratch/" chk=000198699.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 000198699 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 12 14 10 28 11 29 13 30 9 21 35 21 9 12 15 11 12 22 13 23 24 14 25 26 27 16 17 18 31 19 32 20 33 20 34 21 1.443 1.4363 1.4382 0.9857 1.4228 0.9988 1.4254 1.0 1.1951 1.3802 0.9961 1.2098 1.3469 1.4975 1.4581 1.549 1.55 1.1157 1.5453 1.1162 1.1222 1.5301 1.1163 1.1101 1.1032 1.404 1.4057 1.3948 1.0914 1.3933 1.0932 1.405 1.0957 1.4048 1.0952 1.477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 11 13 21 9 9 12 5 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 8 8 10 4 4 4 11 11 14 1 1 1 13 13 26 8 8 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 6 6 7 1 2 3 4 6 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 28 29 30 35 12 15 15 8 11 12 22 12 22 22 10 13 23 13 23 23 8 10 24 10 24 24 11 14 25 14 25 25 13 26 27 26 27 27 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 19 21 21 7 20 20 116.8737 109.826 109.9971 110.2959 112.0591 126.8642 116.0657 116.6735 119.4643 108.2352 101.1878 108.9709 115.4276 109.3266 113.1591 107.9435 109.3895 103.8616 112.9703 110.0571 112.1392 100.7658 115.5693 108.3593 111.9286 110.6474 109.2832 108.2359 111.8645 102.8502 110.177 110.9835 112.4667 110.0328 101.3286 109.8962 112.1747 112.7191 110.1037 119.4438 119.0777 121.4784 118.9393 120.6578 120.4026 119.08 120.3497 120.5577 120.0673 120.3336 119.5989 119.9624 120.452 119.5847 120.4674 118.2022 121.3299 119.223 111.4904 129.2866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 28 28 28 29 29 29 30 30 30 35 35 12 15 9 9 9 15 15 15 9 9 12 12 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 3 3 3 10 10 10 23 23 23 4 4 4 11 11 11 25 25 25 8 8 17 17 8 8 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 34 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 14 14 14 10 10 10 11 11 11 13 13 13 21 21 9 9 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 8 10 24 13 26 27 11 12 22 10 13 23 11 14 25 7 20 5 5 1 10 24 1 10 24 16 17 16 17 3 13 23 3 13 23 3 13 23 1 8 24 1 8 24 1 8 24 4 14 25 4 14 25 4 14 25 1 26 27 1 26 27 1 26 27 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 21 19 21 18 21 18 21 6 7 6 7 163.8219 42.9989 -79.9922 -58.8394 -177.7058 65.8511 67.1233 -171.1415 -51.6746 -86.8223 36.4653 156.3562 -76.6278 44.9409 165.8637 0.1948 -179.8799 -2.7385 -175.223 -72.4322 50.9448 173.0941 100.0124 -136.6106 -14.4613 -54.1145 125.9923 132.6106 -47.2826 -92.0363 146.8811 20.6892 155.4545 34.3719 -91.82 26.5359 -94.5467 139.2613 -146.4293 98.9983 -23.9278 -29.8635 -144.4359 92.638 97.1452 -17.4272 -140.3533 -47.0586 -169.6617 65.0994 73.2003 -49.4029 -174.6417 -161.7286 75.6682 -49.5706 -59.5992 52.3878 177.3508 60.8444 172.8314 -62.2056 -174.7667 -62.7797 62.1834 -179.3374 0.8729 0.5531 -179.2366 179.1336 -2.1482 -0.7573 177.9609 0.1076 179.9434 179.8978 -0.2664 0.2977 179.9605 -178.4178 1.245 -0.5571 179.6819 179.606 -0.1551 0.3502 -179.8963 -179.3155 0.438 -179.6633 0.2525 0.5778 -179.5064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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= 11935 NPrTT= 61908 LenC2= 10146 LenP2D= 32690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00525 0.00719 0.00839 0.01006 0.01070 0.01122 0.01197 0.01405 0.01567 0.01732 0.01770 0.01952 0.02029 0.02059 0.02074 0.02100 0.02106 0.02117 0.02135 0.02924 0.03101 0.04422 0.04617 0.04787 0.05144 0.05251 0.05597 0.05645 0.05973 0.06508 0.06651 0.06768 0.07126 0.07372 0.08503 0.10521 0.11427 0.11658 0.13445 0.15174 0.15901 0.15930 0.15986 0.16000 0.16002 0.16262 0.16494 0.17027 0.17765 0.18318 0.19643 0.22002 0.22377 0.22932 0.23253 0.24449 0.24993 0.25019 0.25373 0.26301 0.26681 0.27151 0.28401 0.29428 0.31043 0.31728 0.31867 0.32058 0.32228 0.32599 0.33150 0.33804 0.34162 0.34226 0.34473 0.34754 0.35033 0.36308 0.37787 0.38829 0.39342 0.40798 0.41364 0.41770 0.42302 0.44834 0.45071 0.45470 0.47091 0.47248 0.47994 0.48410 0.49292 0.49951 0.51587 0.56119 0.84065 1.00981 RFO step: Lambda=-9.65527224D-07. 1 2 3 0.00203522 0.00000189 0.00000000 0.00000142 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.77163 2.79305 2.77165 1.87361 2.76994 1.88420 2.77358 1.89586 2.42941 2.65436 1.87935 2.37105 2.64831 2.80072 2.71319 2.92340 2.94727 2.08720 2.91242 2.08800 2.09152 2.89902 2.08527 2.08043 2.09888 2.68147 2.67987 2.65360 2.06446 2.65733 2.06760 2.68240 2.06847 2.67959 2.06551 2.80821 2.02080 1.87934 1.85098 1.90786 1.89841 2.14220 2.00685 2.13251 2.01538 1.93638 1.81270 1.92653 1.97661 1.87484 1.93739 1.89778 1.94240 1.84154 1.93880 1.90839 1.93208 1.82310 2.03952 1.93656 1.93615 1.87674 1.84749 1.91020 1.97159 1.83664 1.90408 1.91491 1.92525 1.93235 1.81606 1.92735 1.94492 1.92653 1.91403 2.08572 2.09500 2.10223 2.08517 2.08775 2.11023 2.08916 2.10288 2.09049 2.10279 2.10856 2.07176 2.09810 2.10279 2.08218 2.08881 2.06399 2.13039 2.12395 1.96352 2.19572 2.83585 0.68974 -1.43004 -0.92329 -3.01471 1.21581 1.03380 -3.12019 -1.04244 -1.47209 0.66900 2.76557 -1.30992 0.81525 2.91665 0.00276 -3.13777 -0.03957 -3.12106 -1.12057 1.09135 3.10392 1.95665 -2.11461 -0.10204 -0.61653 2.50194 2.58479 -0.57992 -1.32566 2.81426 0.67677 2.92706 0.78380 -1.35369 0.78143 -1.36183 2.78386 -2.71635 1.48019 -0.55050 -0.61410 -2.70076 1.55174 1.49654 -0.59011 -2.62080 -0.97676 3.14114 1.03023 1.14054 -1.02474 -3.13565 -3.01893 1.09898 -1.01193 -1.04183 0.97054 3.10178 1.08678 3.09915 -1.05280 -3.09182 -1.07945 1.05179 3.12575 -0.02542 0.00738 3.13939 -3.13398 -0.03130 -0.01573 3.08695 0.00526 3.13355 -3.12662 0.00167 0.01142 3.13685 -3.09154 0.03389 -0.00951 3.13331 -3.13808 0.00474 0.00108 3.14139 -3.12454 0.01577 -3.14054 0.00217 0.00231 -3.13816 0.00007 -0.00005 0.00007 0.00001 -0.00011 0.00006 0.00001 0.00006 0.00016 -0.00004 0.00001 -0.00004 0.00030 0.00005 0.00005 -0.00008 -0.00009 -0.00001 -0.00004 0.00002 0.00001 -0.00007 0.00002 -0.00001 0.00005 -0.00008 0.00007 0.00001 0.00000 -0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00015 0.00000 0.00015 -0.00011 -0.00003 0.00046 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00005 -0.00004 0.00002 0.00003 0.00005 -0.00007 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00005 -0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00005 0.00001 -0.00002 -0.00006 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00046 0.00057 -0.00016 0.00027 -0.00011 -0.00016 0.00030 -0.00014 0.00031 -0.00005 -0.00026 -0.00019 0.00007 0.00012 -0.00076 -0.00098 -0.00078 -0.00033 -0.00065 -0.00077 -0.00101 -0.00080 -0.00116 -0.00189 -0.00179 -0.00158 0.00120 0.00077 0.00072 0.00008 -0.00010 0.00127 0.00067 -0.00128 -0.00108 -0.00053 -0.00064 -0.00044 0.00012 -0.00138 -0.00211 -0.00200 -0.00274 -0.00047 -0.00070 -0.00068 -0.00042 -0.00066 -0.00064 -0.00084 -0.00108 -0.00106 0.00166 0.00137 0.00087 0.00142 0.00113 0.00063 0.00222 0.00193 0.00143 -0.00093 -0.00049 -0.00105 -0.00083 -0.00039 -0.00095 -0.00104 -0.00061 -0.00116 0.00111 0.00118 0.00131 0.00103 0.00111 0.00123 0.00168 0.00175 0.00188 -0.00031 -0.00053 0.00043 0.00021 0.00035 -0.00009 -0.00039 -0.00084 -0.00018 -0.00007 0.00005 0.00016 0.00010 -0.00008 0.00057 0.00039 -0.00011 0.00001 -0.00022 -0.00010 0.00014 0.00003 0.00032 0.00020 0.00002 -0.00017 0.00014 -0.00005 2.77202 2.79295 2.77197 1.87370 2.76975 1.88446 2.77373 1.89607 2.42956 2.65431 1.87939 2.37105 2.64893 2.80087 2.71352 2.92327 2.94713 2.08726 2.91232 2.08814 2.09162 2.89886 2.08533 2.08040 2.09902 2.68128 2.68004 2.65370 2.06445 2.65723 2.06755 2.68229 2.06844 2.67959 2.06548 2.80820 2.02071 1.87910 1.85098 1.90745 1.89838 2.14279 2.00655 2.13225 2.01648 1.93605 1.81267 1.92612 1.97695 1.87534 1.93727 1.89775 1.94261 1.84147 1.93879 1.90816 1.93219 1.82325 2.03958 1.93574 1.93621 1.87698 1.84781 1.91051 1.97126 1.83616 1.90374 1.91542 1.92562 1.93222 1.81602 1.92743 1.94526 1.92621 1.91412 2.08560 2.09488 2.10246 2.08506 2.08770 2.11038 2.08904 2.10242 2.09106 2.10263 2.10883 2.07166 2.09794 2.10309 2.08204 2.08912 2.06393 2.13013 2.12376 1.96359 2.19584 2.83509 0.68875 -1.43082 -0.92362 -3.01536 1.21504 1.03280 -3.12099 -1.04360 -1.47398 0.66722 2.76398 -1.30871 0.81602 2.91736 0.00284 -3.13787 -0.03829 -3.12039 -1.12185 1.09027 3.10340 1.95601 -2.11505 -0.10192 -0.61791 2.49983 2.58279 -0.58266 -1.32613 2.81356 0.67609 2.92664 0.78314 -1.35433 0.78059 -1.36291 2.78281 -2.71469 1.48156 -0.54963 -0.61268 -2.69962 1.55237 1.49876 -0.58818 -2.61937 -0.97769 3.14065 1.02919 1.13972 -1.02513 -3.13659 -3.01997 1.09837 -1.01309 -1.04072 0.97172 3.10309 1.08781 3.10026 -1.05156 -3.09014 -1.07770 1.05367 3.12544 -0.02596 0.00781 3.13960 -3.13363 -0.03139 -0.01613 3.08611 0.00508 3.13348 -3.12658 0.00182 0.01152 3.13677 -3.09098 0.03428 -0.00962 3.13332 -3.13829 0.00464 0.00122 3.14142 -3.12423 0.01597 -3.14052 0.00200 0.00245 -3.13822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000054 0.007391 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210449e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 12 14 10 28 11 29 13 30 9 21 35 21 9 12 15 11 12 22 13 23 24 14 25 26 27 16 17 18 31 19 32 20 33 20 34 21 1.4667 1.478 1.4667 0.9915 1.4658 0.9971 1.4677 1.0032 1.2856 1.4046 0.9945 1.2547 1.4014 1.4821 1.4358 1.547 1.5596 1.1045 1.5412 1.1049 1.1068 1.5341 1.1035 1.1009 1.1107 1.419 1.4181 1.4042 1.0925 1.4062 1.0941 1.4195 1.0946 1.418 1.093 1.486 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 10 11 13 21 9 9 12 5 2 2 2 11 11 12 3 3 3 10 10 13 1 1 1 8 8 10 4 4 4 11 11 14 1 1 1 13 13 26 8 8 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 6 6 7 1 2 3 4 6 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 28 29 30 35 12 15 15 8 11 12 22 12 22 22 10 13 23 13 23 23 8 10 24 10 24 24 11 14 25 14 25 25 13 26 27 26 27 27 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 19 21 21 7 20 20 115.7831 107.6785 106.0531 109.3126 108.7711 122.7388 114.9843 122.1837 115.4728 110.9464 103.8602 110.382 113.2515 107.4203 111.0043 108.7346 111.2913 105.5124 111.085 109.3425 110.7 104.4558 116.856 110.9567 110.9329 107.5293 105.8531 109.4466 112.9638 105.2316 109.0959 109.7164 110.3088 110.7155 104.0526 110.4288 111.4356 110.3822 109.6657 119.5032 120.0346 120.4488 119.4712 119.6192 120.9073 119.6999 120.4863 119.7764 120.4809 120.8115 118.7034 120.2125 120.481 119.3001 119.6802 118.2576 122.0621 121.6931 112.5013 125.8056 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 14 14 14 12 12 12 28 28 28 29 29 29 30 30 30 35 35 12 15 9 9 9 15 15 15 9 9 12 12 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 3 3 3 10 10 10 23 23 23 4 4 4 11 11 11 25 25 25 8 8 17 17 8 8 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 34 18 18 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 14 14 14 10 10 10 11 11 11 13 13 13 21 21 9 9 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 8 10 24 13 26 27 11 12 22 10 13 23 11 14 25 7 20 5 5 1 10 24 1 10 24 16 17 16 17 3 13 23 3 13 23 3 13 23 1 8 24 1 8 24 1 8 24 4 14 25 4 14 25 4 14 25 1 26 27 1 26 27 1 26 27 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 21 19 21 18 21 18 21 6 7 6 162.4821 39.519 -81.9355 -52.9004 -172.7304 69.6611 59.2324 -178.7737 -59.7273 -84.3445 38.3309 158.4552 -75.0528 46.7104 167.1116 0.1581 -179.781 -2.267 -178.8236 -64.2038 62.5299 177.8417 112.1079 -121.1583 -5.8466 -35.3245 143.3505 148.0977 -33.2272 -75.9548 161.2454 38.7762 167.7081 44.9083 -77.5609 44.7727 -78.0271 159.5037 -155.6352 84.8084 -31.5416 -35.1856 -154.742 88.908 85.7454 -33.811 -150.161 -55.9644 179.9743 59.028 65.3483 -58.713 -179.6593 -172.9719 62.9668 -57.9795 -59.6926 55.6078 177.7188 62.2678 177.5683 -60.3208 -177.1483 -61.8479 60.2631 179.0924 -1.4567 0.4229 179.8739 -179.5637 -1.7932 -0.9014 176.8692 0.3014 179.5392 -179.1423 0.0955 0.6541 179.7281 -177.1324 1.9415 -0.5449 179.5255 -179.7986 0.2718 0.0617 179.9885 -179.0232 0.9037 -179.9395 0.1244 0.1326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.13759999999985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94256 0.89484 1.13132 1.21617 1.09562 0.29671 0.39823 0.26701 1.13230 0.85950 0.94152 0.91256 1.21108 1.10560 1.14353 0.44960 0.34733 0.34967 1.13227 0.85954 0.93982 0.90035 1.17384 1.11716 1.17538 0.39831 0.31839 0.42136 1.13228 0.85952 0.94028 0.90769 1.14731 1.01660 1.29862 0.38536 0.25362 0.50495 1.13250 0.85906 0.97680 0.90118 1.01000 1.29517 1.07546 0.17628 0.42898 0.37357 1.13229 0.85946 0.94737 0.88118 1.09951 1.25619 1.11344 0.32345 0.50688 0.32993 1.13245 0.85922 0.97261 0.83587 1.16556 1.03707 1.20860 0.28102 0.36698 0.35870 1.15936 0.83070 0.84136 0.73337 0.97552 0.95112 1.10974 0.15775 0.09972 0.35480 1.16022 0.82970 0.94979 0.79646 1.02636 0.93843 0.81620 0.05036 0.18850 0.19255 1.17441 0.81396 0.74249 0.58180 0.87012 0.80087 0.89226 0.05539 0.00807 0.21342 1.17441 0.81404 0.74301 0.55116 0.81008 0.94616 0.80917 0.03706 0.28352 0.02758 1.17449 0.81390 0.74972 0.61347 0.87119 0.86283 0.78341 0.08951 0.15903 0.02668 1.17439 0.81411 0.74446 0.53696 0.93291 0.75074 0.88827 0.21856 0.01740 0.07677 1.17436 0.81416 0.74739 0.61800 0.77470 0.94017 0.89721 0.06018 0.22127 0.11723 1.17440 0.81399 0.76878 0.31888 0.80200 0.82465 0.94323 -0.11615 0.19018 -0.21925 1.17435 0.81402 0.75467 0.54053 0.92370 0.77368 0.93364 0.07488 0.22118 0.16515 1.17433 0.81401 0.75180 0.54992 0.94729 0.77887 0.91426 0.04761 0.23645 0.11874 1.17438 0.81399 0.75487 0.56608 0.94350 0.74523 0.92892 0.11083 0.20818 0.10917 1.17437 0.81397 0.75343 0.57464 0.92554 0.74547 0.94799 0.00188 0.21267 0.16537 1.17430 0.81395 0.75661 0.43055 0.89145 0.81315 0.92993 -0.07411 0.20806 -0.20313 1.17455 0.81385 0.80898 0.18242 0.94467 0.74448 0.79591 0.14439 0.16288 0.11107 0.50719 0.20558 0.50865 0.22632 0.50312 0.21305 0.50945 0.23810 0.50955 0.23831 0.51543 0.28042 0.48497 0.14800 0.46940 0.16491 0.46797 0.15667 0.51176 0.22355 0.51147 0.20619 0.50964 0.21575 0.50929 0.20779 0.46896 0.14358 -0.4412 -2.7810 -2.6008 3.8331 -134.9918 -127.9990 -111.0397 -3.5485 3.4761 2.6009 -10.3150 -3.3222 13.6371 -3.5485 3.4761 2.6009 -94.0556 12.7083 6.3514 -16.8152 -19.8987 -103.1090 -22.6763 -0.9485 -7.1827 5.4457 -8760.8736 -811.5146 -953.8431 489.3928 191.3684 297.8291 -44.3577 -289.2307 -23.2472 -1557.4877 -1379.3543 -294.6266 117.7752 -121.5933 93.0123 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 0 284.13759999999985 AuxInfo=1/0/N:18,19,16,17,14,20,15,13,11,10,12,21,9,8,4,3,2,6,7,5,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.2,19.1,20.1/rA:35OOOOO1OO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s2;s3s10;s1s8s10;s4s11;s1s13;s8;s15;s15;s16;s17;s18s19;s6s7s20;s10;s11;s12;s13;s14;s14;s2;s3;s4;s16;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.709144 0.000000 4.296703 3.056575 0.000000 2.960805 4.422192 2.868626 0.000000 2.865420 4.088087 4.443237 2.937818 0.000000 7.797179 7.836614 10.666245 10.490729 8.536510 0.000000 8.398734 8.026122 10.877362 10.734372 8.346100 2.323591 0.000000 2.330876 3.089202 4.875053 4.201574 2.272983 6.444209 6.533002 0.000000 2.956585 3.947345 5.143599 4.012004 1.285587 7.308395 7.063859 1.401427 0.000000 2.578824 1.466695 2.449156 3.003616 2.934030 8.288235 8.505340 2.506124 3.122762 0.000000 2.952578 2.483281 1.465791 2.456752 3.831842 9.531981 9.941080 3.845045 4.360793 1.546997 0.000000 1.466684 2.383189 3.847405 3.445910 2.757609 7.156374 7.580535 1.482075 2.531223 1.559628 2.594337 0.000000 2.478323 3.816952 2.482817 1.467715 3.664519 9.997925 10.504684 4.118590 4.416619 2.546353 1.541189 2.930061 0.000000 1.478019 4.139280 3.815602 2.502910 3.793764 9.030573 9.771015 3.690788 4.227589 2.961350 2.505131 2.494299 1.534093 0.000000 3.408840 3.752925 6.087992 5.623496 3.552235 5.041194 5.124082 1.435758 2.392720 3.645929 5.036626 2.554357 5.423440 4.807897 0.000000 4.695628 4.498259 6.924216 6.565252 4.088274 4.855187 4.304857 2.466073 2.830655 4.568664 6.070017 3.778667 6.557380 6.103260 1.418974 0.000000 3.648383 4.313895 6.741370 6.317289 4.671393 4.184170 4.888252 2.471981 3.621757 4.329705 5.518754 3.019652 5.844664 4.937557 1.418124 2.462536 0.000000 5.833390 5.544119 8.185782 7.919099 5.470095 3.709273 2.901468 3.747778 4.196685 5.809129 7.295243 4.948091 7.819832 7.244054 2.438431 1.404222 2.828506 0.000000 5.036321 5.393467 8.031378 7.718419 5.921252 2.777976 3.709816 3.755247 4.768873 5.623701 6.844973 4.399944 7.236752 6.300229 2.442234 2.833990 1.406196 2.453330 0.000000 5.984078 5.935271 8.684266 8.433066 6.262024 2.403947 2.442182 4.258085 5.006639 6.262418 7.638670 5.207290 8.123548 7.338044 2.822396 2.451301 2.448428 1.419467 1.417978 0.000000 7.424693 7.262656 10.100058 9.917940 7.714398 1.404628 1.254704 5.743421 6.445786 7.699355 9.066956 6.667049 9.581983 8.757128 4.307846 3.792721 3.823273 2.494099 2.540890 1.486042 0.000000 3.070761 2.121204 2.544741 2.806966 2.290057 8.726639 8.673654 2.604395 2.705574 1.104499 2.153181 2.210713 2.909437 3.554787 3.851052 4.520966 4.820755 5.857924 6.091912 6.538430 7.985288 0.000000 3.379705 2.583985 2.058081 3.417818 4.782913 9.460373 10.068244 4.375568 5.141108 2.178610 1.104920 2.981741 2.190883 2.780356 5.374593 6.486326 5.611495 7.592573 6.861971 7.763431 9.130683 3.047888 0.000000 2.130098 2.340058 4.333754 4.370893 3.828635 6.549300 7.213222 2.099913 3.407625 2.144876 3.034838 1.106784 3.571525 2.954779 2.587687 3.883278 2.587832 4.827865 3.867727 4.829355 6.215275 3.033025 3.024617 0.000000 3.434115 4.629304 2.732330 2.054958 4.687307 10.945706 11.544947 5.212132 5.504868 3.501743 2.177250 3.970254 1.103478 2.178579 6.491742 7.648662 6.827565 8.895526 8.204525 9.149505 10.593549 3.872584 2.513432 4.484965 0.000000 2.046155 5.203305 4.656912 2.758132 4.155847 9.543755 10.327015 4.340057 4.675848 3.956294 3.479950 3.370905 2.190866 1.100914 5.432646 6.711078 5.522461 7.834839 6.852599 7.906679 9.305873 4.395279 3.802742 3.880707 2.549532 0.000000 2.136385 4.203533 4.116064 3.455405 4.733884 8.899325 9.855425 4.201637 4.999191 3.332853 2.754027 2.853109 2.184930 1.110682 5.115592 6.481256 4.981555 7.503177 6.260712 7.418455 8.773445 4.162897 2.567140 2.894946 2.528658 1.807934 0.000000 4.494339 0.991471 2.707400 4.643729 4.573462 8.670637 8.743228 3.933148 4.596272 2.004348 2.639996 3.260512 4.120401 4.739711 4.642669 5.241731 5.278064 6.286256 6.313164 6.765374 8.053206 2.368811 2.747795 3.305737 4.801259 5.799983 4.818145 0.000000 4.377898 3.671767 0.997073 2.326103 4.062099 11.072110 11.168650 4.962021 4.960568 2.792513 1.987709 4.103113 2.473196 3.930088 6.280368 7.051212 7.062590 8.381402 8.390987 8.985428 10.432375 2.534438 2.845850 4.793392 2.731883 4.609823 4.461240 3.377988 0.000000 2.528947 4.214041 3.343743 1.003244 1.959874 9.779258 9.915915 3.418429 3.061051 2.761307 2.765283 2.955139 2.033383 2.609248 4.844994 5.714311 5.646714 7.079073 7.028368 7.657645 9.141476 2.404057 3.773476 3.999193 2.891543 2.879711 3.652518 4.561177 2.842343 0.000000 4.991684 4.576178 6.752400 6.390072 3.718737 5.835442 4.977932 2.682930 2.560866 4.565650 6.086805 4.058910 6.591491 6.356100 2.176984 1.092463 3.447901 2.177443 3.926333 3.446648 4.670481 4.259395 6.647048 4.390897 7.689357 6.956444 6.867702 5.176998 6.766396 5.506057 0.000000 3.091272 4.301076 6.456277 5.949028 4.786748 4.820753 5.844716 2.708730 3.950057 4.172868 5.113801 2.745473 5.300561 4.220139 2.186906 3.455026 1.094129 3.921874 2.168560 3.438017 4.706126 4.836817 5.092338 2.164631 6.199922 4.770414 4.122324 5.291439 6.820351 5.394032 4.352501 0.000000 6.818063 6.313217 8.939134 8.724835 6.131167 4.051605 2.567471 4.640665 4.881523 6.634860 8.156660 5.903520 8.724764 8.235042 3.438623 2.178201 3.922873 1.094588 3.437023 2.169204 2.671598 6.566289 8.498908 5.840033 9.811290 8.821617 8.538441 6.963038 9.095581 7.857183 2.526034 5.016192 0.000000 5.573886 6.080431 8.685530 8.391445 6.820634 2.412379 4.012597 4.643641 5.724766 6.343240 7.431768 5.073598 7.777953 6.716643 3.437770 3.926885 2.175174 3.439928 1.093021 2.173092 2.758832 6.927583 7.318396 4.397651 8.675458 7.222885 6.527616 7.008783 9.106445 7.765779 5.019281 2.504214 4.331602 0.000000 8.789744 8.747446 11.616535 11.474407 9.466961 0.994510 2.387160 7.402142 8.223183 9.246549 10.502748 8.140670 10.989491 10.023687 5.986413 5.688620 5.174744 4.446158 3.768842 3.258300 1.964955 9.667483 10.418992 7.529192 11.936982 10.529530 9.881256 9.554117 12.028814 10.752963 6.614877 5.811112 4.595863 3.375062 0.000000 0.8006048 0.1301132 0.1287095 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= 227 228 228 228 228 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 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= 11935 NPrTT= 61908 LenC2= 10092 LenP2D= 32515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1099.91616891714 -1099.60495461032 0.311214306820 -1100.18404725771 -0.579092647386 -1100.26670099609 -0.082653738386 -1100.28943644984 -0.022735453749 -1100.31030316270 -0.020866712855 -1100.31289873437 -0.002595571668 -1100.31303794822 -0.000139213853 -1100.31312585358 -0.000087905362 -1100.31313273460 -0.000006881017 -1100.31310586959 0.000026865013 -1100.31310595107 -0.000000081479 -1100.31310613615 -0.000000185087 -1100.31310630434 -0.000000168184 -1100.31310639211 -0.000000087775 -1100.31310639633 -0.000000004215 -1100.31310639650 -0.000000000170 -1100.31310639656 -0.000000000066 -1100.31310639650 0.000000000061 -1100.31310640 19 1.096600055757e+03 -6.055535602292e+03 2.119872266883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73578054e-01 -1.09412455e+00 -1.02324300e+00 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 8 8 8 8 8 7 7 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 -0.006017517 0.017250449 -0.004371098 -0.014187820 -0.019395235 0.012627144 0.022266804 -0.000784797 0.023500987 0.002921474 0.030857082 0.008499871 0.126006796 0.015651430 0.012545724 0.001333823 -0.007290576 -0.029753446 -0.044337312 0.011573536 0.055093467 -0.026197886 -0.049059727 -0.017048954 -0.116901029 0.017413454 0.001790923 -0.004537131 -0.000808054 0.000560884 0.001638605 -0.000535915 -0.011649944 -0.001411724 0.011354074 -0.000990149 0.005127106 -0.021076888 -0.011869771 0.010450496 0.001131349 -0.016624340 0.016898644 0.003948295 0.007470824 0.003130679 0.004131982 0.006549603 0.007523838 -0.001694177 -0.004391412 -0.006667646 0.002278046 0.008442270 -0.003048304 -0.003884677 -0.011602889 -0.007054433 0.000602057 0.002286304 0.030370000 -0.007529676 -0.035544186 0.002073352 -0.001246951 -0.010333406 -0.006731545 0.008237502 -0.003862682 0.002507301 0.007214614 0.010764417 -0.009932436 -0.003622575 0.001750575 0.005635035 -0.007329046 0.001457088 0.003250825 -0.005606134 -0.001515047 0.002110443 -0.001159299 0.002794508 -0.003508275 -0.002152315 -0.004219661 0.001149168 -0.000143568 0.001415719 0.002286378 -0.000227516 0.000495324 0.001586096 0.000391991 0.000277092 -0.000688201 -0.000547090 -0.001357685 -0.000124848 0.000701630 0.002043319 0.003079242 0.001356727 0.004768627 0.126006796 0.021385248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.34624699527 -1100.34628755476 -0.000040559493 -1100.34627984650 0.000007708265 -1100.34628829502 -0.000008448523 -1100.34628866158 -0.000000366557 -1100.34628868621 -0.000000024630 -1100.34628869040 -0.000000004191 -1100.34628869103 -0.000000000635 -1100.34628869102 0.000000000015 -1100.34628869105 -0.000000000036 -1100.34628869 10 1.095534155268e+03 -6.020140237749e+03 2.102785800799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 -18.820212 -18.812621 -18.802963 -18.782374 -18.775494 -18.774909 -18.770208 -14.140924 -14.104418 -10.048482 -10.027163 -9.987937 -9.980953 -9.974949 -9.974215 -9.972630 -9.947246 -9.940794 -9.939066 -9.937015 -9.936395 -1.072214 -1.025120 -0.985633 -0.959608 -0.948548 -0.944601 -0.928602 -0.911500 -0.809953 -0.741383 -0.731244 -0.729253 -0.708974 -0.662042 -0.633058 -0.615853 -0.589513 -0.574459 -0.553629 -0.536980 -0.523957 -0.505373 -0.489558 -0.483016 -0.474904 -0.456196 -0.446309 -0.442964 -0.435382 -0.427363 -0.417476 -0.415629 -0.410336 -0.407745 -0.405146 -0.403318 -0.391568 -0.376476 -0.364940 -0.356279 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2.098509 2.752203 1.958897 2.271069 2.362261 2.521558 3.324849 2.321069 2.579364 2.416178 2.033023 2.494492 2.522088 2.444637 2.335991 2.415813 2.355133 2.426437 2.695555 2.565008 2.671826 2.728232 2.596529 2.914980 2.476261 2.657353 2.771316 2.751020 2.896351 2.842683 2.763551 2.770274 2.902156 2.852363 2.734640 2.867443 2.983728 2.833767 2.887556 2.883934 2.830983 3.038095 3.078229 2.754581 2.784362 2.977243 2.842589 2.923093 2.894432 3.080526 3.153696 2.878291 2.620810 2.925985 2.904835 2.969449 3.171896 2.875610 3.392705 3.191282 3.311773 3.893932 4.841156 5.014300 4.668924 5.170330 4.990616 5.130426 5.341307 57.411127 57.417833 57.406058 57.412009 57.396981 57.407128 57.401639 57.382705 57.382856 57.390104 57.399153 57.382391 80.070787 80.074590 105.853583 105.848389 105.852463 105.847706 105.842197 105.841456 105.840035 1.095534155268D+03 PT4383.300S Fri Nov 3 09:30:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O O N N 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 -0.234147 -0.452683 -0.436421 -0.446232 -0.229003 -0.449701 -0.218070 -0.213445 0.051429 -0.152793 -0.196187 -0.144237 -0.154579 -0.364672 0.499288 -0.375814 -0.333281 -0.355156 -0.315327 0.259235 0.116831 0.287238 0.265031 0.283837 0.252446 0.252148 0.204146 0.367028 0.365692 0.375360 0.264691 0.282345 0.274617 0.282920 0.387467 0.00000 -18.77491 -18.77021 -14.14092 -14.10442 -10.04848 -10.02716 -9.98794 -9.98095 -9.97495 -9.97422 -9.97263 -9.94725 -9.94079 -9.93907 -9.93701 -9.93640 -1.07221 -1.02512 -0.98563 -0.95961 -0.94855 -0.94460 -0.92860 -0.91150 -0.80995 -0.74138 -0.73124 -0.72925 -0.70897 -0.66204 -0.63306 -0.61585 -0.58951 -0.57446 -0.55363 -0.53698 -0.52396 -0.50537 -0.48956 -0.48302 -0.47490 -0.45620 -0.44631 -0.44296 -0.43538 -0.42736 -0.41748 -0.41563 -0.41034 -0.40775 -0.40515 -0.40332 -0.39157 -0.37648 -0.36494 -0.35628 -0.35162 -0.34910 -0.33227 -0.32391 -0.31512 -0.30268 -0.29095 -0.28970 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181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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|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 -18.82021 -18.81262 -18.80296 -18.78237 -18.77549 -18.77491 -18.77021 -14.14092 -14.10442 -10.04848 -10.02716 -9.98794 -9.98095 -9.97495 -9.97422 -9.97263 -9.94725 -9.94079 -9.93907 -9.93701 -9.93640 -1.07221 -1.02512 -0.98563 -0.95961 -0.94855 -0.94460 -0.92860 -0.91150 -0.80995 -0.74138 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-0.00093 0.00049 -0.00337 0.00150 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85929 0.94767 0.91284 1.06759 1.19369 1.14707 0.25667 0.39283 0.32211 1.13234 0.85947 0.94384 0.92121 1.16763 1.11375 1.16002 0.43267 0.35485 0.36428 1.13236 0.85945 0.94542 0.91935 1.18685 1.13229 1.11702 0.41746 0.35707 0.37744 1.13233 0.85948 0.94145 0.92131 1.15172 1.04608 1.24354 0.39063 0.29763 0.48069 1.13266 0.85898 0.98206 0.93364 0.94937 1.28077 1.08512 0.18894 0.45416 0.39882 1.13236 0.85939 0.95232 0.89264 1.07498 1.23133 1.13994 0.29778 0.47917 0.38119 1.13254 0.85915 0.97653 0.85716 1.18965 1.05406 1.12841 0.33035 0.37322 0.34340 1.15938 0.83070 0.84189 0.75031 0.97568 0.96025 1.08272 0.13800 0.12071 0.34189 1.16054 0.82947 0.96643 0.85978 0.96859 0.89496 0.80579 0.04701 0.18386 0.21088 1.17441 0.81399 0.73862 0.56658 0.84730 0.81633 0.89218 0.05204 0.04693 0.19516 1.17442 0.81403 0.73976 0.54802 0.82887 0.93743 0.79069 0.04844 0.22944 0.06141 1.17445 0.81393 0.74574 0.61128 0.84505 0.85965 0.82230 0.04915 0.13026 0.06362 1.17442 0.81409 0.74196 0.55084 0.93767 0.76996 0.85200 0.21136 0.04062 0.06551 1.17440 0.81415 0.74586 0.63079 0.74216 0.94232 0.90873 0.06907 0.20978 0.11493 1.17440 0.81406 0.77008 0.30809 0.80220 0.84626 0.92133 -0.11407 0.12753 -0.16808 1.17436 0.81405 0.75350 0.55424 0.92073 0.80080 0.90147 0.06898 0.20889 0.16278 1.17434 0.81407 0.75078 0.55057 0.93632 0.80744 0.88586 0.07018 0.21950 0.13037 1.17440 0.81400 0.75525 0.57817 0.93772 0.77023 0.89610 0.09608 0.19145 0.13180 1.17440 0.81398 0.75364 0.58420 0.91962 0.77637 0.90976 0.02156 0.20518 0.16248 1.17433 0.81398 0.75593 0.44414 0.88417 0.82863 0.90374 -0.07924 0.13986 -0.12944 1.17464 0.81387 0.80686 0.23183 0.92726 0.73921 0.77560 0.14119 0.16112 0.11450 0.51212 0.21036 0.51383 0.23097 0.51094 0.23600 0.51340 0.23270 0.51165 0.23042 0.51201 0.28750 0.48042 0.15131 0.47482 0.16241 0.46297 0.15722 0.51026 0.21947 0.51418 0.22735 0.50903 0.21360 0.51042 0.21064 0.47151 0.14013 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 O O O O O N N 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 -0.232169 -0.450053 -0.444684 -0.464862 -0.264520 -0.441096 -0.244466 -0.201532 0.072689 -0.143548 -0.172523 -0.115440 -0.158412 -0.352189 0.518208 -0.359797 -0.339405 -0.345203 -0.321184 0.263902 0.113929 0.277514 0.255194 0.253062 0.253893 0.257935 0.200490 0.368266 0.362765 0.379812 0.270277 0.258474 0.277367 0.278948 0.388357 0.00000 -1.05479904e-01 -1.17352866e+00 -1.11416410e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2681 -2.9828 -2.8319 4.1218 -131.1518 -130.5000 -112.8713 -1.6444 1.8431 4.5861 -6.3108 -5.6589 11.9697 -1.6444 1.8431 4.5861 -87.6006 19.3190 11.5190 -30.4287 -43.8542 -108.6338 -0.9685 0.7057 -7.8891 4.5574 -8716.4650 -935.5577 -852.1582 573.1563 202.6905 304.2789 -35.2566 -230.3682 -19.9534 -1690.2964 -1433.2680 -288.2890 95.0213 -126.1476 90.7478 0 -1100.3462887 5.674E-9 6.278E-5 -4.6919254,-4.207271,8.8991964,-1.2225542,1.3703266,3.4096731 C01 [X(C12H14N2O7)] -0.1054799 -1.1735287 -1.1141641 @ 0.000077487 -0.000004932 -0.000133434 -0.000058451 -0.000065059 0.000017977 -0.000141716 -0.000044617 -0.000061322 0.000081228 0.000064170 -0.000011556 0.000128756 0.000184622 0.000107985 -0.000003464 0.000016605 0.000047474 0.000009090 -0.000020320 -0.000048505 -0.000071048 -0.000123614 -0.000105005 0.000028257 0.000045269 0.000025570 0.000152156 0.000108573 -0.000083041 -0.000012136 0.000039297 0.000048027 -0.000048588 -0.000113337 0.000197460 -0.000092796 -0.000109808 0.000005529 -0.000009877 0.000058040 0.000087910 -0.000104722 0.000008529 0.000095660 0.000086515 0.000006974 -0.000044508 -0.000110394 -0.000070017 -0.000106304 -0.000041816 -0.000007650 -0.000012687 0.000051455 -0.000021379 -0.000030769 0.000050101 0.000036157 0.000063124 0.000017778 -0.000018460 0.000001264 -0.000044415 0.000002156 0.000006833 0.000006808 -0.000016423 -0.000003576 0.000020702 0.000003816 -0.000054466 0.000048149 0.000035509 0.000015673 -0.000020295 -0.000012043 -0.000002137 0.000010107 -0.000065606 0.000000543 0.000023630 0.000022429 0.000011420 0.000066803 0.000058195 -0.000021207 -0.000088088 -0.000019997 -0.000043821 0.000008687 0.000006936 -0.000005654 0.000021952 0.000029157 0.000030898 -0.000011439 0.000003643 -0.000020025 -0.000023551 -0.000005532 0.000019336 -0.000006863 -0.000011284 0.000005333 284.13759999999985 AuxInfo=1/0/N:18,19,16,17,14,20,15,13,11,10,12,21,9,8,4,3,2,6,7,5,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.2,19.1,20.1/rA:35OOOOO1OO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s2;s3s10;s1s8s10;s4s11;s1s13;s8;s15;s15;s16;s17;s18s19;s6s7s20;s10;s11;s12;s13;s14;s14;s2;s3;s4;s16;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000198699 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H14N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.13759999999985 0 1 AuxInfo=1/0/N:18,19,16,17,14,20,15,13,11,10,12,21,9,8,4,3,2,6,7,5,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.2,19.1,20.1/rA:35OOOOO1OO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s2;s3s10;s1s8s10;s4s11;s1s13;s8;s15;s15;s16;s17;s18s19;s6s7s20;s10;s11;s12;s13;s14;s14;s2;s3;s4;s16;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7482.inp" -scrdir="/scratch/" chk=000198699-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 000198699 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 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| 0.000326 0.000085 0.024753 0.010121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.566527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.4739811980 238 560 238 78 78 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 0 284.13759999999985 AuxInfo=1/0/N:18,19,16,17,14,20,15,13,11,10,12,21,9,8,4,3,2,6,7,5,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.2,19.1,20.1/rA:35OOOOO1OO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s2;s3s10;s1s8s10;s4s11;s1s13;s8;s15;s15;s16;s17;s18s19;s6s7s20;s10;s11;s12;s13;s14;s14;s2;s3;s4;s16;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.709144 0.000000 4.296703 3.056575 0.000000 2.960805 4.422192 2.868625 0.000000 2.865420 4.088087 4.443237 2.937818 0.000000 7.797179 7.836615 10.666246 10.490729 8.536511 0.000000 8.398734 8.026122 10.877363 10.734372 8.346100 2.323591 0.000000 2.330876 3.089202 4.875053 4.201574 2.272982 6.444210 6.533002 0.000000 2.956585 3.947345 5.143600 4.012005 1.285587 7.308395 7.063859 1.401426 0.000000 2.578824 1.466696 2.449156 3.003616 2.934030 8.288235 8.505339 2.506123 3.122762 0.000000 2.952578 2.483281 1.465791 2.456752 3.831842 9.531982 9.941081 3.845046 4.360794 1.546998 0.000000 1.466683 2.383189 3.847405 3.445909 2.757608 7.156375 7.580535 1.482075 2.531223 1.559627 2.594337 0.000000 2.478323 3.816952 2.482817 1.467714 3.664518 9.997926 10.504684 4.118590 4.416619 2.546353 1.541189 2.930060 0.000000 1.478019 4.139280 3.815602 2.502910 3.793764 9.030573 9.771015 3.690788 4.227589 2.961350 2.505131 2.494299 1.534093 0.000000 3.408840 3.752925 6.087992 5.623495 3.552235 5.041194 5.124082 1.435758 2.392719 3.645929 5.036626 2.554357 5.423440 4.807897 0.000000 4.695628 4.498259 6.924216 6.565252 4.088274 4.855187 4.304857 2.466073 2.830655 4.568664 6.070017 3.778667 6.557380 6.103259 1.418974 0.000000 3.648382 4.313894 6.741370 6.317289 4.671393 4.184171 4.888253 2.471981 3.621757 4.329704 5.518753 3.019652 5.844663 4.937556 1.418124 2.462536 0.000000 5.833391 5.544119 8.185782 7.919099 5.470095 3.709274 2.901468 3.747778 4.196685 5.809129 7.295244 4.948091 7.819832 7.244054 2.438431 1.404222 2.828507 0.000000 5.036320 5.393466 8.031378 7.718419 5.921251 2.777977 3.709816 3.755247 4.768872 5.623700 6.844973 4.399944 7.236752 6.300229 2.442234 2.833989 1.406197 2.453330 0.000000 5.984078 5.935271 8.684266 8.433066 6.262025 2.403948 2.442182 4.258085 5.006638 6.262417 7.638670 5.207290 8.123548 7.338044 2.822396 2.451301 2.448428 1.419467 1.417978 0.000000 7.424693 7.262656 10.100058 9.917939 7.714397 1.404629 1.254704 5.743421 6.445786 7.699355 9.066956 6.667049 9.581983 8.757128 4.307846 3.792721 3.823273 2.494098 2.540890 1.486041 0.000000 3.070762 2.121205 2.544740 2.806965 2.290057 8.726640 8.673655 2.604395 2.705575 1.104500 2.153181 2.210713 2.909437 3.554787 3.851053 4.520967 4.820756 5.857925 6.091913 6.538431 7.985288 0.000000 3.379704 2.583985 2.058081 3.417817 4.782913 9.460374 10.068245 4.375568 5.141109 2.178611 1.104919 2.981741 2.190883 2.780355 5.374593 6.486327 5.611495 7.592573 6.861971 7.763431 9.130683 3.047888 0.000000 2.130098 2.340059 4.333755 4.370893 3.828635 6.549300 7.213222 2.099913 3.407625 2.144876 3.034839 1.106785 3.571525 2.954779 2.587687 3.883278 2.587830 4.827865 3.867726 4.829354 6.215274 3.033026 3.024618 0.000000 3.434115 4.629304 2.732329 2.054958 4.687307 10.945706 11.544947 5.212132 5.504868 3.501742 2.177250 3.970254 1.103478 2.178579 6.491742 7.648662 6.827564 8.895526 8.204525 9.149505 10.593548 3.872584 2.513431 4.484965 0.000000 2.046155 5.203305 4.656912 2.758132 4.155847 9.543756 10.327016 4.340058 4.675848 3.956294 3.479950 3.370905 2.190866 1.100915 5.432646 6.711078 5.522460 7.834839 6.852599 7.906679 9.305872 4.395279 3.802742 3.880707 2.549533 0.000000 2.136385 4.203533 4.116065 3.455405 4.733883 8.899325 9.855425 4.201637 4.999191 3.332853 2.754027 2.853109 2.184930 1.110682 5.115592 6.481256 4.981554 7.503177 6.260711 7.418455 8.773444 4.162897 2.567140 2.894946 2.528658 1.807935 0.000000 4.494339 0.991471 2.707400 4.643729 4.573462 8.670638 8.743228 3.933148 4.596273 2.004348 2.639996 3.260512 4.120401 4.739711 4.642669 5.241731 5.278064 6.286256 6.313164 6.765374 8.053206 2.368811 2.747796 3.305737 4.801259 5.799983 4.818145 0.000000 4.377899 3.671768 0.997073 2.326103 4.062099 11.072111 11.168651 4.962021 4.960569 2.792513 1.987710 4.103113 2.473197 3.930088 6.280368 7.051212 7.062591 8.381403 8.390988 8.985428 10.432376 2.534438 2.845851 4.793393 2.731882 4.609823 4.461241 3.377988 0.000000 2.528948 4.214041 3.343742 1.003244 1.959874 9.779259 9.915915 3.418429 3.061051 2.761307 2.765283 2.955139 2.033383 2.609248 4.844994 5.714312 5.646714 7.079073 7.028368 7.657645 9.141476 2.404057 3.773476 3.999193 2.891543 2.879711 3.652518 4.561177 2.842343 0.000000 4.991684 4.576178 6.752400 6.390072 3.718737 5.835442 4.977932 2.682929 2.560866 4.565649 6.086805 4.058909 6.591491 6.356099 2.176983 1.092463 3.447900 2.177443 3.926332 3.446648 4.670481 4.259395 6.647048 4.390896 7.689357 6.956443 6.867701 5.176997 6.766396 5.506057 0.000000 3.091272 4.301076 6.456277 5.949028 4.786748 4.820754 5.844717 2.708731 3.950057 4.172867 5.113800 2.745473 5.300560 4.220138 2.186907 3.455026 1.094129 3.921875 2.168561 3.438018 4.706126 4.836817 5.092337 2.164630 6.199921 4.770414 4.122323 5.291439 6.820352 5.394031 4.352501 0.000000 6.818063 6.313217 8.939134 8.724835 6.131167 4.051606 2.567471 4.640665 4.881523 6.634859 8.156660 5.903520 8.724764 8.235042 3.438623 2.178201 3.922873 1.094588 3.437023 2.169204 2.671598 6.566290 8.498908 5.840032 9.811290 8.821617 8.538441 6.963038 9.095581 7.857184 2.526034 5.016193 0.000000 5.573886 6.080431 8.685530 8.391445 6.820634 2.412379 4.012597 4.643642 5.724766 6.343240 7.431769 5.073598 7.777953 6.716643 3.437770 3.926884 2.175174 3.439927 1.093021 2.173092 2.758831 6.927584 7.318397 4.397650 8.675458 7.222886 6.527616 7.008783 9.106446 7.765779 5.019280 2.504215 4.331602 0.000000 8.789744 8.747445 11.616535 11.474406 9.466961 0.994509 2.387160 7.402142 8.223182 9.246548 10.502748 8.140670 10.989490 10.023686 5.986413 5.688619 5.174744 4.446158 3.768842 3.258299 1.964955 9.667483 10.418991 7.529191 11.936982 10.529530 9.881255 9.554117 12.028815 10.752963 6.614876 5.811113 4.595863 3.375062 0.000000 C12H14N2O7 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 0 284.13759999999985 AuxInfo=1/0/N:18,19,16,17,14,20,15,13,11,10,12,21,9,8,4,3,2,6,7,5,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,12.3,13.2,19.1,20.1/rA:35OOOOO1OO1NN2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s2;s3s10;s1s8s10;s4s11;s1s13;s8;s15;s15;s16;s17;s18s19;s6s7s20;s10;s11;s12;s13;s14;s14;s2;s3;s4;s16;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8006049 0.1301132 0.1287095 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= 11935 NPrTT= 61908 LenC2= 10092 LenP2D= 32515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1099.92748346446 -1099.12796996444 0.799513500022 -1099.47972837178 -0.351758407345 -1097.41482787389 2.064900497893 -1100.24214637759 -2.827318503703 -1100.23544384719 0.006702530403 -1100.30493870855 -0.069494861366 -1100.34423345845 -0.039294749896 -1100.34560491448 -0.001371456026 -1100.34606288035 -0.000457965873 -1100.34616894224 -0.000106061892 -1100.34617699856 -0.000008056316 -1100.34617957053 -0.000002571968 -1100.34622805861 -0.000048488083 -1100.34622846231 -0.000000403699 -1100.34622835557 0.000000106736 -1100.34622849880 -0.000000143233 -1100.34622853707 -0.000000038261 -1100.34622853858 -0.000000001514 -1100.34622853886 -0.000000000285 -1100.34622853889 -0.000000000026 -1100.34622853890 -0.000000000004 -1100.34622854 22 1.095534455962e+03 -6.020140523305e+03 2.102785857605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295831. 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= 28441 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= 1.25D-14 1.00D-09 XBig12= 6.67D+02 1.46D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 3.50D+02 3.61D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.33D+00 1.02D-01. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.52D-03 4.93D-03. 88 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.70D-07 5.83D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.18D-11 2.31D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.24D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.473 13.037 155.247 -15.245 7.156 109.843 488.027 56.530 350.642 -53.141 7.287 188.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2953.300S Fri Nov 3 09:45:25 2017 -18.82021 -18.81263 -18.80294 -18.78239 -18.77550 -18.77491 -18.77021 -14.14093 -14.10442 -10.04849 -10.02715 -9.98793 -9.98095 -9.97494 -9.97420 -9.97263 -9.94725 -9.94079 -9.93906 -9.93701 -9.93639 -1.07222 -1.02512 -0.98562 -0.95961 -0.94855 -0.94460 -0.92861 -0.91150 -0.80995 -0.74138 -0.73124 -0.72925 -0.70897 -0.66204 -0.63306 -0.61585 -0.58951 -0.57446 -0.55363 -0.53698 -0.52395 -0.50537 -0.48956 -0.48302 -0.47490 -0.45620 -0.44631 -0.44296 -0.43538 -0.42736 -0.41748 -0.41563 -0.41034 -0.40774 -0.40515 -0.40332 -0.39157 -0.37648 -0.36494 -0.35628 -0.35162 -0.34910 -0.33227 -0.32391 -0.31513 -0.30268 -0.29095 -0.28970 -0.28456 -0.26557 -0.25781 -0.25681 -0.24467 -0.24240 -0.23500 -0.22466 -0.21375 -0.13399 -0.09714 -0.06691 -0.01471 0.00753 0.02658 0.03037 0.04042 0.05423 0.06540 0.07101 0.07675 0.08675 0.09763 0.10266 0.11071 0.11189 0.11758 0.12377 0.13217 0.13749 0.14253 0.14855 0.15081 0.16108 0.16970 0.17364 0.17671 0.18644 0.19186 0.19748 0.20234 0.21403 0.22159 0.23651 0.24074 0.24729 0.26124 0.26738 0.28034 0.29611 0.30553 0.30737 0.31617 0.31828 0.32579 0.33033 0.33497 0.33817 0.34599 0.34713 0.36512 0.36920 0.37366 0.37637 0.37950 0.38667 0.39296 0.39708 0.40268 0.40681 0.41981 0.42392 0.42963 0.44458 0.45579 0.46664 0.47467 0.48694 0.49041 0.50903 0.51494 0.55608 0.56748 0.57142 0.59058 0.59950 0.61110 0.61603 0.63534 0.63757 0.64568 0.64897 0.65573 0.67654 0.68280 0.69061 0.72317 0.74385 0.76539 0.78098 0.79005 0.79847 0.81234 0.81620 0.82265 0.83505 0.85386 0.86711 0.87253 0.87874 0.89670 0.90850 0.92092 0.93641 0.93812 0.94054 0.95406 0.95664 0.99159 1.00112 1.01393 1.03471 1.03572 1.04979 1.06882 1.07560 1.10716 1.12113 1.13720 1.15645 1.17775 1.18591 1.24778 1.28269 1.28408 1.32617 1.35666 1.37712 1.42380 1.46056 1.50571 1.56584 1.59485 1.63042 1.71090 1.72993 1.77473 1.87612 22.23955 22.40603 22.45580 22.51208 22.53314 22.54689 22.56116 22.61102 22.61751 22.62497 22.70032 22.74883 31.31842 31.47693 41.44900 41.45738 41.47150 41.51478 41.52998 41.53280 41.57570 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 O O O O O N N 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 -0.232240 -0.450086 -0.444659 -0.464891 -0.264557 -0.441074 -0.244455 -0.201820 0.072702 -0.143497 -0.172659 -0.115112 -0.158348 -0.352055 0.518436 -0.359978 -0.339322 -0.345129 -0.321165 0.263779 0.113898 0.277451 0.255273 0.252986 0.253875 0.257888 0.200459 0.368278 0.362758 0.379800 0.270321 0.258468 0.277343 0.278973 0.388357 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 21 O O O O O O O N N C C C C C C C C C C C C -0.232240 -0.081808 -0.081901 -0.085091 -0.264557 -0.052717 -0.244455 -0.201820 0.072702 0.133953 0.082614 0.137874 0.095527 0.106292 0.518436 -0.089656 -0.080854 -0.067786 -0.042191 0.263779 0.113898 0.00000 -9.95154226e-02 -1.61075301e+00 1.57974352e-01 2.78473483e+02 1.30374294e+01 1.55246851e+02 -1.52452940e+01 7.15576441e+00 1.09842679e+02 -19.0524 -5.8841 -5.5580 0.0008 0.0008 0.0009 24.8666 36.0212 44.2517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6275 35.3447 44.1691 68.8856 80.5471 95.3384 116.4505 150.5707 167.3085 187.8560 201.2648 224.2165 227.6692 244.6173 252.0308 318.6743 332.2090 356.7964 363.9341 381.9204 395.9415 408.7767 432.0840 436.8966 474.9442 499.7524 517.4647 528.6179 540.0647 550.2385 594.2282 611.8072 627.7342 636.8983 656.5463 685.4681 732.5616 755.3136 758.1589 809.3463 839.3522 851.2149 863.6235 880.1322 889.5725 918.2217 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