Gaussian 09 GINC-KIMIK2025 CBGUSER 000188803 EM64L-G09RevD.01 25-Oct-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 288.12629999999984 0 1 AuxInfo=1/0/N:21,12,16,15,20,11,13,19,18,14,17,10,9,8,5,7,4,6,1,2,3/CRV:5.3,8.3,9.3,10.3,11.3,14.1,16.1,18.1,19.1,21.1/rA:37O1OO1OOO1O1O1NNCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s10;s1s9s13;s13;s12;s2s3s11;s4s6s15;s5s7s16;s8s10;s20;s11;s12;s12;s13;s9;s15;s15;s16;s16;s10;s21;s21;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-325.inp" -scrdir="/scratch/" chk=000188803.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 000188803 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 20 21 21 21 14 17 35 17 18 36 19 37 18 19 20 11 14 26 13 20 31 12 17 22 16 23 24 14 15 25 18 27 28 19 29 30 21 32 33 34 1.216 1.3718 0.9965 1.205 1.3705 0.9978 1.3729 0.9954 1.21 1.2118 1.2287 1.4766 1.3968 1.0412 1.4794 1.4002 1.0244 1.5424 1.5294 1.1351 1.5303 1.1151 1.1101 1.5585 1.5347 1.1276 1.4972 1.1236 1.1172 1.4968 1.1141 1.1254 1.4902 1.0965 1.1025 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 19 11 11 14 13 13 20 9 9 9 12 12 17 11 11 11 16 16 23 10 10 10 14 14 15 1 1 9 13 13 13 18 18 27 12 12 12 19 19 29 2 2 3 4 4 6 5 5 7 8 8 10 20 20 20 32 32 33 2 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 35 36 37 14 26 26 20 31 31 12 17 22 17 22 22 16 23 24 23 24 24 14 15 25 15 25 25 9 13 13 18 27 28 27 28 28 19 29 30 29 30 30 3 11 11 6 15 15 7 16 16 10 21 21 32 33 34 33 34 34 113.0775 112.9828 113.1147 119.4327 115.2493 119.5839 121.0674 116.9405 121.8641 112.2237 107.3528 108.9821 110.1015 108.9629 109.1643 113.6125 107.9753 109.336 110.0157 110.0886 105.4738 107.0934 112.1938 109.3315 108.1549 110.0895 109.9251 122.8331 123.2216 113.9318 113.2118 110.0577 109.3997 108.9622 110.8257 103.9829 110.9126 111.1615 111.5666 111.2485 107.3042 104.414 120.8561 108.6784 130.4528 120.4427 110.1616 129.3801 119.607 110.3614 130.0258 119.5205 124.2267 116.2129 115.2528 110.5527 109.7641 107.5103 107.4251 105.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 37 37 14 14 14 26 26 26 11 11 26 26 20 20 20 31 31 31 13 13 31 31 9 9 9 17 17 17 22 22 22 9 9 12 12 22 22 11 11 11 23 23 23 24 24 24 10 10 15 15 25 25 10 10 10 14 14 14 25 25 25 13 13 27 27 28 28 12 12 29 29 30 30 8 8 8 10 10 10 2 2 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 17 17 18 18 19 19 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 20 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 3 11 6 15 7 16 12 17 22 12 17 22 1 13 1 13 14 15 25 14 15 25 8 21 8 21 16 23 24 16 23 24 16 23 24 2 3 2 3 2 3 19 29 30 19 29 30 19 29 30 1 9 1 9 1 9 18 27 28 18 27 28 18 27 28 4 6 4 6 4 6 5 7 5 7 5 7 32 33 34 32 33 34 1.0679 179.901 0.0841 -178.61 0.7918 -178.4211 92.1301 -146.763 -28.651 -61.1016 60.0053 178.1172 18.8174 -162.481 170.8856 -10.4128 -78.3974 163.0786 40.8586 105.642 -12.882 -135.102 2.4798 -179.718 178.2395 -3.9583 60.0883 -62.2251 -176.4992 -59.4244 178.2621 63.9881 -179.1195 58.5671 -55.707 133.2545 -48.0619 -104.3119 74.3717 15.2609 -166.0556 -156.2457 79.4254 -36.6799 -35.0675 -159.3964 84.4983 80.7538 -43.575 -159.6804 -97.9506 83.3535 23.1632 -155.5327 143.2831 -35.4128 -45.8304 76.3758 -169.9652 -163.7257 -41.5194 72.1395 76.0515 -161.7423 -48.0834 -122.5318 58.9248 114.6529 -63.8905 0.8213 -177.7221 -123.794 57.0998 0.4854 -178.6208 114.1191 -64.9871 -159.102 -36.9521 79.4778 23.2112 145.3611 -98.2091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10853 LenP2D= 34520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.39D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00149 0.00358 0.00389 0.00412 0.00628 0.00790 0.00838 0.00888 0.01043 0.01162 0.01224 0.01444 0.02005 0.02052 0.02066 0.02075 0.02608 0.03298 0.03769 0.03842 0.04100 0.04240 0.04410 0.04731 0.04920 0.05068 0.05177 0.05302 0.05597 0.05687 0.06229 0.06291 0.07177 0.07461 0.07749 0.08559 0.09435 0.09745 0.12067 0.12764 0.13314 0.15243 0.15715 0.15791 0.15954 0.15993 0.16004 0.16053 0.16191 0.16630 0.18551 0.19761 0.20257 0.21728 0.22528 0.22842 0.23635 0.24052 0.24644 0.24838 0.24894 0.25018 0.25048 0.25269 0.25757 0.26649 0.26911 0.28323 0.29102 0.29549 0.30199 0.30460 0.31082 0.31240 0.31376 0.31947 0.32093 0.32197 0.32299 0.32356 0.32574 0.33028 0.33410 0.33523 0.34121 0.35054 0.36731 0.38359 0.41794 0.44435 0.45268 0.47036 0.47973 0.48291 0.48383 0.48680 0.50475 0.50849 0.63126 0.85274 0.92778 0.97759 0.99493 1.01101 RFO step: Lambda=-2.47332375D-07. 1 2 0.00095595 0.00000094 0.00000078 0.00000006 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 2.40091 2.64679 1.88139 2.35755 2.63112 1.88337 2.64575 1.88342 2.37906 2.36936 2.42462 2.76630 2.59375 1.95844 2.79674 2.60211 1.94231 2.95433 2.88405 2.08849 2.93421 2.08758 2.08694 2.95990 2.92985 2.09137 2.85261 2.09701 2.07876 2.86061 2.08186 2.09543 2.86777 2.08457 2.08213 2.09065 1.91036 1.91375 1.90672 2.11394 2.09069 2.03951 2.12878 2.04333 2.10199 1.94635 1.92174 1.87747 1.93984 1.87865 1.89757 1.97474 1.86596 1.89789 1.91495 1.92101 1.88661 1.90560 1.96397 1.87663 1.88221 1.89634 1.93807 2.17170 2.13421 1.97663 2.00926 1.86519 1.90595 1.89357 1.91660 1.86753 1.94570 1.94845 1.91947 1.91285 1.84688 1.88689 2.14183 1.92349 2.21748 2.12254 1.96320 2.19696 2.12407 1.95878 2.20018 2.12175 2.12933 2.03132 1.97204 1.90607 1.89286 1.91058 1.89751 1.88266 0.00553 3.11945 0.01234 -3.09794 0.01330 -3.11056 1.63162 -2.48970 -0.42452 -1.20413 0.95774 3.02292 0.16350 -2.94009 3.00783 -0.09576 -1.35442 2.83955 0.69996 1.93113 -0.15809 -2.29767 0.03859 3.13829 3.03148 -0.15201 1.17004 -0.94000 -2.97305 -0.98157 -3.09160 1.15853 -3.05772 1.11543 -0.91762 2.95691 -0.21386 -1.16064 1.95178 0.90413 -2.26663 -2.76517 1.37215 -0.72230 -0.68312 -2.82898 1.35975 1.39082 -0.75504 -2.84949 -1.75047 1.35405 0.38854 -2.79013 2.49078 -0.68789 -0.62737 1.47659 -2.79224 -2.73011 -0.62615 1.38820 1.47725 -2.70197 -0.68762 -2.22165 0.95285 1.97318 -1.13551 -0.06239 3.11210 -2.22814 0.93212 -0.06207 3.09819 1.96860 -1.15432 -2.84541 -0.71459 1.33285 0.33828 2.46910 -1.76665 -0.00007 -0.00012 -0.00001 0.00003 -0.00006 0.00001 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00012 0.00001 0.00002 -0.00003 -0.00009 0.00000 0.00016 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00005 -0.00002 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 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-0.00068 -0.00052 -0.00042 -0.00048 -0.00230 -0.00291 -0.00235 -0.00296 -0.00285 -0.00347 0.00026 0.00036 0.00014 0.00022 0.00033 0.00011 0.00051 0.00061 0.00039 -0.00003 0.00038 -0.00018 0.00023 0.00008 0.00049 0.00045 0.00032 0.00042 0.00061 0.00048 0.00058 0.00046 0.00033 0.00043 -0.00147 -0.00031 -0.00131 -0.00016 -0.00143 -0.00028 0.00166 0.00144 0.00167 0.00145 0.00166 0.00144 -0.00068 -0.00067 -0.00080 -0.00113 -0.00112 -0.00125 2.40077 2.64640 1.88137 2.35762 2.63094 1.88338 2.64559 1.88342 2.37910 2.36938 2.42470 2.76598 2.59374 1.95853 2.79672 2.60191 1.94235 2.95503 2.88397 2.08853 2.93430 2.08755 2.08693 2.96000 2.92977 2.09143 2.85250 2.09703 2.07878 2.86069 2.08186 2.09535 2.86774 2.08453 2.08214 2.09064 1.91053 1.91376 1.90678 2.11405 2.09082 2.03931 2.12866 2.04333 2.10216 1.94657 1.92201 1.87766 1.93909 1.87846 1.89786 1.97468 1.86600 1.89761 1.91488 1.92123 1.88677 1.90542 1.96380 1.87666 1.88246 1.89627 1.93820 2.17187 2.13427 1.97641 2.00927 1.86509 1.90597 1.89352 1.91661 1.86765 1.94558 1.94856 1.91957 1.91277 1.84679 1.88696 2.14185 1.92366 2.21728 2.12251 1.96324 2.19692 2.12401 1.95886 2.20016 2.12163 2.12933 2.03145 1.97210 1.90611 1.89295 1.91053 1.89753 1.88249 0.00583 3.11917 0.01192 -3.09727 0.01323 -3.11084 1.63196 -2.48996 -0.42417 -1.20389 0.95737 3.02316 0.16378 -2.94023 3.00827 -0.09574 -1.35462 2.83926 0.69960 1.93054 -0.15877 -2.29843 0.03835 3.13849 3.03163 -0.15141 1.16929 -0.94065 -2.97377 -0.98228 -3.09223 1.15785 -3.05824 1.11501 -0.91811 2.95461 -0.21677 -1.16299 1.94882 0.90128 -2.27010 -2.76492 1.37251 -0.72216 -0.68290 -2.82866 1.35986 1.39132 -0.75443 -2.84910 -1.75050 1.35443 0.38835 -2.78990 2.49086 -0.68739 -0.62692 1.47691 -2.79182 -2.72949 -0.62567 1.38878 1.47772 -2.70164 -0.68719 -2.22311 0.95254 1.97187 -1.13566 -0.06383 3.11182 -2.22648 0.93356 -0.06040 3.09964 1.97027 -1.15288 -2.84609 -0.71526 1.33205 0.33715 2.46798 -1.76790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000026 0.005747 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.607408e-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 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 20 21 21 21 14 17 35 17 18 36 19 37 18 19 20 11 14 26 13 20 31 12 17 22 16 23 24 14 15 25 18 27 28 19 29 30 21 32 33 34 1.2705 1.4006 0.9956 1.2476 1.3923 0.9966 1.4001 0.9967 1.2589 1.2538 1.2831 1.4639 1.3726 1.0364 1.48 1.377 1.0278 1.5634 1.5262 1.1052 1.5527 1.1047 1.1044 1.5663 1.5504 1.1067 1.5095 1.1097 1.1 1.5138 1.1017 1.1089 1.5176 1.1031 1.1018 1.1063 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 19 11 11 14 13 13 20 9 9 9 12 12 17 11 11 11 16 16 23 10 10 10 14 14 15 1 1 9 13 13 13 18 18 27 12 12 12 19 19 29 2 2 3 4 4 6 5 5 7 8 8 10 20 20 20 32 32 33 2 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 35 36 37 14 26 26 20 31 31 12 17 22 17 22 22 16 23 24 23 24 24 14 15 25 15 25 25 9 13 13 18 27 28 27 28 28 19 29 30 29 30 30 3 11 11 6 15 15 7 16 16 10 21 21 32 33 34 33 34 34 109.4554 109.6497 109.247 121.1201 119.7878 116.8551 121.9702 117.0742 120.435 111.5176 110.1076 107.5713 111.1446 107.6389 108.7229 113.1441 106.9119 108.7413 109.7186 110.0657 108.095 109.183 112.5269 107.5232 107.8427 108.6524 111.0433 124.4292 122.281 113.2527 115.1223 106.8676 109.203 108.4934 109.8133 107.0016 111.4802 111.6381 109.9777 109.5981 105.8182 108.1109 122.718 110.208 127.0523 121.6127 112.4832 125.8767 121.7004 112.2298 126.0611 121.5672 122.0017 116.3858 112.9896 109.2096 108.453 109.4682 108.7195 107.8685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 36 36 37 37 14 14 14 26 26 26 11 11 26 26 20 20 20 31 31 31 13 13 31 31 9 9 9 17 17 17 22 22 22 9 9 12 12 22 22 11 11 11 23 23 23 24 24 24 10 10 15 15 25 25 10 10 10 14 14 14 25 25 25 13 13 27 27 28 28 12 12 29 29 30 30 8 8 8 10 10 2 2 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 17 17 18 18 19 19 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 20 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 3 11 6 15 7 16 12 17 22 12 17 22 1 13 1 13 14 15 25 14 15 25 8 21 8 21 16 23 24 16 23 24 16 23 24 2 3 2 3 2 3 19 29 30 19 29 30 19 29 30 1 9 1 9 1 9 18 27 28 18 27 28 18 27 28 4 6 4 6 4 6 5 7 5 7 5 7 32 33 34 32 33 0.3167 178.7312 0.7071 -177.4991 0.7621 -178.2217 93.4849 -142.6491 -24.3231 -68.9914 54.8746 173.2006 9.3678 -168.4548 172.3359 -5.4867 -77.6024 162.694 40.105 110.6457 -9.0579 -131.6469 2.2111 179.8107 173.6911 -8.7093 67.0381 -53.8579 -170.3432 -56.2399 -177.1359 66.3788 -175.1946 63.9093 -52.576 169.4182 -12.2532 -66.4996 111.829 51.803 -129.8685 -158.4328 78.6185 -41.3846 -39.1401 -162.0887 77.9081 79.6879 -43.2608 -163.2639 -100.2944 77.5813 22.2615 -159.8627 142.7113 -39.413 -35.9454 84.6027 -159.9836 -156.4235 -35.8755 79.5382 84.6403 -154.8116 -39.3979 -127.2911 54.5942 113.0549 -65.0598 -3.5749 178.3104 -127.6632 53.4063 -3.5561 177.5134 112.7927 -66.1378 -163.03 -40.9429 76.3668 19.3817 141.4688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.12629999999984 AuxInfo=1/0/N:21,12,16,15,20,11,13,19,18,14,17,10,9,8,5,7,4,6,1,2,3/CRV:5.3,8.3,9.3,10.3,11.3,14.1,16.1,18.1,19.1,21.1/rA:37O1OO1OOO1O1O1NNCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s10;s1s9s13;s13;s12;s2s3s11;s4s6s15;s5s7s16;s8s10;s20;s11;s12;s12;s13;s9;s15;s15;s16;s16;s10;s21;s21;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571684 0.000000 4.973542 2.242699 0.000000 5.109444 8.898153 8.383040 0.000000 6.830890 6.078377 5.126600 10.173416 0.000000 4.820064 8.908025 8.326465 2.241163 8.934737 0.000000 5.478801 6.315657 5.560203 8.507822 2.235398 7.018490 0.000000 4.310845 5.813401 4.391690 5.721777 4.735739 4.870131 3.666086 0.000000 2.295986 3.462546 2.944657 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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0.06192 0.20355 0.20226 1.17416 0.81420 0.72059 0.66870 0.96770 0.84096 0.90322 0.21011 0.06102 0.11533 1.17460 0.81381 0.81091 0.22896 0.79746 0.78859 0.87495 0.14511 0.12264 0.09110 1.17460 0.81388 0.81094 0.20965 0.87279 0.85353 0.73747 0.10405 0.08556 0.14145 1.17462 0.81384 0.81435 0.21704 0.78240 0.92369 0.74850 0.07559 0.11606 0.14700 1.17454 0.81416 0.80027 0.19781 0.78427 0.92825 0.78175 0.08122 0.02298 0.08741 1.17412 0.81429 0.72181 0.73531 0.95226 0.86684 0.94736 0.22887 0.14304 0.24378 0.49251 0.20376 0.50631 0.23350 0.51025 0.25393 0.50186 0.21189 0.46950 0.17187 0.49190 0.22470 0.50029 0.23047 0.50376 0.23126 0.49266 0.23397 0.48354 0.17348 0.51059 0.25908 0.50394 0.24942 0.49237 0.19776 0.47091 0.15195 0.46984 0.15034 0.47244 0.15349 -0.3312 0.5907 0.0486 0.6790 -98.8174 -113.3397 -134.0740 1.7497 -7.3375 -2.5798 16.5930 2.0706 -18.6636 1.7497 -7.3375 -2.5798 -30.8531 27.3195 7.7764 80.5533 -34.3588 12.1409 -5.5340 12.1492 28.7449 -4.5060 -4718.3238 -2232.2852 -622.8400 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6.440820 2.797166 4.659090 2.322081 3.085007 0.000000 2.860972 2.401609 2.485979 7.323954 4.944592 6.743275 4.396874 3.849048 1.463865 4.333945 0.000000 3.665853 2.991720 3.503288 8.114801 3.588636 7.102693 3.053452 3.970960 2.503162 4.558747 1.563362 0.000000 2.488603 6.095181 4.979232 3.620083 7.082478 3.129559 5.533446 2.837271 2.456563 1.479971 3.837196 4.554955 0.000000 1.270508 4.743475 4.079020 4.891340 6.418240 4.403741 5.049636 3.255189 1.372552 2.483353 2.470561 3.353788 1.566313 0.000000 2.792057 7.176315 6.209556 2.413453 8.496937 2.468014 6.791532 4.332416 3.733120 2.520370 4.981873 5.782138 1.550412 2.518983 0.000000 4.830597 3.625544 3.558505 8.606093 2.419777 7.485750 2.469421 3.465036 3.118210 4.739964 2.600621 1.552718 5.014282 4.181116 6.443136 0.000000 4.153923 1.400623 1.247560 8.261706 5.253994 7.931409 5.326067 4.480863 2.451165 5.472934 1.526174 2.548460 4.864124 3.659328 6.040996 3.037593 0.000000 4.171573 8.576171 7.489418 1.392327 9.284644 1.258943 7.421256 4.895869 5.006799 2.884395 6.313798 6.940427 2.582579 3.868037 1.509535 7.435150 7.394069 0.000000 5.660277 4.974843 5.064100 9.195107 1.400070 7.737442 1.253813 4.033100 4.291639 5.112301 3.901759 2.534525 5.753492 5.100893 7.132435 1.513772 4.526300 7.926672 0.000000 4.228135 6.519813 5.329578 5.277173 5.503571 3.926830 3.931181 1.283054 3.217831 1.376977 4.339901 4.309644 2.498882 3.198374 3.803525 4.037101 5.292123 4.124357 4.289209 0.000000 5.393447 7.589253 6.566674 6.134669 5.389015 4.371646 3.651720 2.452127 4.557997 2.460970 5.474189 5.062244 3.856846 4.527243 4.948932 4.574094 6.466094 4.948073 4.309283 1.517557 0.000000 2.429522 2.591095 3.217731 7.340123 5.737988 6.864816 5.047556 4.728410 2.083543 4.759984 1.105181 2.170859 4.097672 2.553238 4.952470 3.526673 2.152548 6.365716 4.683066 5.037294 6.174296 0.000000 3.242873 3.976385 4.399312 7.618041 3.887222 6.398875 2.662982 3.937956 2.671745 4.018830 2.160846 1.104698 4.197691 3.088368 5.306538 2.188325 3.475452 6.362095 2.634872 3.934678 4.551092 2.484731 0.000000 4.306064 2.721679 3.941178 9.057214 3.702358 8.064355 3.566412 5.060227 3.432784 5.608946 2.184758 1.104363 5.550785 4.230029 6.681595 2.192536 2.832216 7.889654 2.952460 5.398362 6.071665 2.437336 1.788244 0.000000 3.286223 6.098238 4.600113 3.796569 7.271974 3.721993 5.980120 2.585424 2.590109 2.097956 4.049835 4.916830 1.106704 2.187906 2.204722 5.158463 4.765092 3.061431 6.034242 2.656235 4.115518 4.471666 4.778506 5.938966 0.000000 3.228360 4.109686 2.741648 6.019574 5.266523 5.481291 4.450851 1.918913 1.036363 2.906104 2.173546 2.915429 2.514745 2.059878 3.985773 2.991411 2.765240 5.073625 4.136117 2.675441 4.047209 3.024580 3.160604 3.932574 2.315649 0.000000 2.269539 7.090566 6.483106 3.090967 8.494723 2.828288 6.696862 4.895560 3.875417 2.945189 4.895575 5.606213 2.152584 2.513612 1.109690 6.481317 6.104136 2.138407 7.105642 4.279897 5.314212 4.660916 5.011984 6.395635 3.054787 4.363722 0.000000 3.138614 7.208489 6.145078 2.428979 9.153575 3.329798 7.613136 4.885840 4.005491 3.429761 5.224203 6.261023 2.176185 2.908967 1.100032 6.964074 6.084556 2.148131 7.821776 4.588991 5.854189 5.127330 5.933158 7.115464 2.412889 4.280206 1.776328 0.000000 5.617320 3.256497 3.317343 9.466899 2.427810 8.480343 3.328334 4.196871 3.758315 5.710587 3.025999 2.210462 5.861061 4.971014 7.305382 1.101671 2.915302 8.356852 2.150333 4.957739 5.517925 3.948037 3.097324 2.458272 5.872359 3.590409 7.379776 7.722845 0.000000 4.683622 4.073844 3.327239 7.876403 3.064547 6.829495 2.795348 2.430733 2.703726 4.034092 2.717870 2.194757 4.341496 3.788619 5.851490 1.108851 3.133083 6.759843 2.106218 3.185922 3.858487 3.765243 2.650125 3.093671 4.333874 2.244193 6.062163 6.358173 1.789612 0.000000 3.731183 7.530181 6.621590 3.870882 7.021349 2.057962 5.030852 3.241546 3.977292 1.027828 5.143698 5.253624 2.152077 3.169294 2.600095 5.506164 6.382723 2.529098 5.683652 2.094364 2.620541 5.446471 4.549784 6.250843 2.904823 3.906823 2.863567 3.649525 6.530764 4.885579 0.000000 5.631261 8.422597 7.461055 5.752362 6.291737 3.757137 4.354438 3.352150 5.217354 2.597083 6.194804 5.819545 4.069371 4.911774 4.854687 5.514728 7.305882 4.567950 5.183194 2.197145 1.103104 6.765870 5.157836 6.805301 4.472080 4.826456 5.165383 5.840793 6.509001 4.864522 2.312796 0.000000 6.307768 8.075822 6.854284 6.689095 5.561484 5.076552 4.174990 2.666444 5.193658 3.289736 6.116719 5.716347 4.577011 5.329760 5.714352 4.970207 6.919943 5.630778 4.680498 2.148786 1.101816 6.925312 5.357370 6.724133 4.601661 4.507269 6.212244 6.534939 5.781671 4.154365 3.528606 1.800276 0.000000 5.445848 7.261775 6.533407 6.966284 4.504583 5.116870 2.640402 2.870129 4.603310 3.045584 5.247028 4.537119 4.379080 4.699780 5.529238 3.996932 6.281116 5.696231 3.447510 2.142375 1.106325 5.943008 3.978595 5.450759 4.754657 4.203124 5.717294 6.460526 4.966078 3.499822 3.213205 1.795586 1.784936 0.000000 5.828262 0.995590 2.409098 10.124557 5.942955 9.877345 6.599387 6.324266 4.406939 7.432935 3.275026 3.871763 6.810126 5.540176 7.909326 4.251844 1.970241 9.306834 5.609340 7.195593 8.279636 3.525483 4.903310 3.598590 6.684385 4.707895 7.900850 7.860190 3.674219 4.635380 8.328163 9.162797 8.673656 7.983851 0.000000 6.027632 10.366373 9.106229 0.996634 11.104059 2.391134 9.246548 6.460712 6.825658 4.664295 8.177925 8.873267 4.399074 5.741219 3.279331 9.293652 9.148211 1.965984 9.773653 5.734933 6.394176 8.227220 8.321040 9.835380 4.577779 6.797645 3.881218 3.417198 10.186247 8.539548 4.243604 5.874728 6.888698 7.274277 11.037652 0.000000 7.583732 6.420901 6.670694 10.970741 0.996663 9.354016 2.390811 5.660119 6.245934 6.838015 5.774152 4.348627 7.633624 7.060108 9.005095 3.283398 6.200483 9.682458 1.968120 5.883257 5.514711 6.518578 4.453411 4.448007 7.887100 6.020595 8.972958 9.739555 3.415518 3.849427 7.306327 6.329468 5.657212 4.541177 6.912001 11.475022 0.000000 0.4149174 0.1800310 0.1414737 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10803 LenP2D= 34227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.48D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1138.20100675065 -1137.99526182788 0.205744922767 -1138.57599041975 -0.580728591873 -1138.63063182041 -0.054641400657 -1138.75897272574 -0.128340905333 -1138.76543749229 -0.006464766551 -1138.76644389887 -0.001006406576 -1138.76656265621 -0.000118757339 -1138.76656859414 -0.000005937928 -1138.76642165638 0.000146937753 -1138.76642090725 0.000000749135 -1138.76642220131 -0.000001294066 -1138.76642231198 -0.000000110663 -1138.76642234247 -0.000000030493 -1138.76642234384 -0.000000001368 -1138.76642234420 -0.000000000365 -1138.76642234422 -0.000000000014 -1138.76642234420 0.000000000012 -1138.76642234 18 1.134777847839e+03 -6.278849227429e+03 2.201420573094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30285865e-01 2.32414553e-01 1.91293760e-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 34 35 36 37 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004726339 -0.022147624 -0.069082206 0.011816138 -0.020640940 -0.020412823 0.002330450 0.019539752 0.069440209 -0.017578694 -0.022600331 0.013684894 0.029257923 0.006028205 0.012463116 -0.006198212 0.069079589 -0.017044434 -0.051021491 0.025980704 -0.034659051 0.040032900 -0.023744113 0.049229316 0.001518273 0.008511771 -0.001570231 0.001013054 0.004199882 0.003039320 -0.006260697 -0.014441266 -0.007027654 -0.002563347 0.003135682 -0.015435713 0.005178313 -0.000128145 0.008096034 0.011725048 0.013570956 0.071888356 0.004892761 -0.014431860 -0.013313181 -0.000292633 -0.009473136 0.020203676 -0.007616166 -0.011471673 -0.057396494 0.005914345 -0.050371679 0.009495944 0.036708686 -0.019799810 0.026579464 -0.046403430 0.007149977 -0.046473349 0.005307327 0.021718166 -0.003526868 0.000724767 0.009661302 0.018406617 0.000680866 -0.003441047 0.004529332 -0.001150076 -0.000894193 0.001695755 0.001963878 0.005210228 -0.011775501 -0.008602756 -0.003824806 -0.007393994 0.001860233 0.004379025 0.008824394 -0.000619094 0.010988865 0.000659228 -0.004462768 0.006010428 -0.006107740 0.005947867 0.004060107 -0.010334554 -0.000142185 0.002660991 0.002989567 -0.005349066 -0.002616582 -0.002174481 0.000258947 -0.002379689 0.001844690 -0.002527669 -0.003766562 0.002534766 -0.001439245 0.003566774 0.002039378 0.004073110 0.002060671 -0.002231039 -0.004251019 -0.001339618 -0.001684744 0.071888356 0.021167380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.79705050182 -1138.79707307671 -0.000022574895 -1138.79707079095 0.000002285758 -1138.79707352083 -0.000002729877 -1138.79707355895 -0.000000038118 -1138.79707357494 -0.000000015992 -1138.79707357594 -0.000000001002 -1138.79707357620 -0.000000000261 -1138.79707357619 0.000000000011 -1138.79707358 9 1.133813237888e+03 -6.225963553784e+03 2.175440772636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.833634 -18.824961 -18.819517 -18.790213 -18.782619 -18.774531 -18.747989 -18.746847 -14.040740 -14.030980 -10.062988 -10.051553 -10.046836 -10.015398 -10.011023 -9.975951 -9.970113 -9.934993 -9.922505 -9.921331 -9.902586 -1.040591 -1.031872 -1.024560 -0.964601 -0.958736 -0.954354 -0.952287 -0.943288 -0.862557 -0.858240 -0.750840 -0.739982 -0.697744 -0.680092 -0.640871 -0.614712 -0.586937 -0.562722 -0.555738 -0.546698 -0.527532 -0.496086 -0.477639 -0.467350 -0.457168 -0.451179 -0.444409 -0.435776 -0.431053 -0.423546 -0.416880 -0.412803 -0.410036 -0.402792 -0.398860 -0.390359 -0.376019 -0.369892 -0.363295 -0.360801 -0.355930 -0.353768 -0.351168 -0.343826 -0.340923 -0.329474 -0.323767 -0.321652 -0.315145 -0.297990 -0.290663 -0.282830 -0.259671 -0.248671 -0.244686 -0.242056 -0.232000 -0.218131 -0.212805 -0.075627 -0.067606 -0.059573 -0.043520 -0.032703 0.021085 0.024470 0.031603 0.070365 0.076548 0.088895 0.092835 0.099461 0.103376 0.108331 0.114532 0.117897 0.123210 0.131909 0.141259 0.146920 0.148811 0.155587 0.158630 0.163235 0.166267 0.171687 0.183726 0.186623 0.191698 0.195255 0.201490 0.213887 0.217508 0.224589 0.238879 0.247714 0.253835 0.259306 0.264848 0.271068 0.279364 0.285609 0.297779 0.301846 0.310316 0.320155 0.329226 0.332252 0.337630 0.348639 0.358897 0.365170 0.374485 0.380241 0.387047 0.396251 0.401849 0.404375 0.425918 0.428901 0.431319 0.451010 0.458946 0.463787 0.469087 0.476905 0.484402 0.496216 0.500134 0.503262 0.522069 0.537552 0.556039 0.571465 0.581574 0.582948 0.597700 0.601514 0.623859 0.625452 0.635121 0.648724 0.662858 0.678341 0.692216 0.699505 0.720486 0.728193 0.736387 0.753185 0.760665 0.767762 0.785373 0.789713 0.800951 0.813551 0.816097 0.832434 0.838224 0.864235 0.871249 0.884494 0.893701 0.910663 0.917189 0.923165 0.944124 0.952071 0.952866 0.972822 0.993287 0.996363 1.021371 1.036727 1.053168 1.062535 1.084234 1.093698 1.101450 1.125860 1.163479 1.178425 1.194279 1.203607 1.215469 1.250033 1.278844 1.319728 1.351301 1.391970 1.472510 1.528610 1.558290 1.560993 1.623673 1.662763 1.683682 1.694392 1.718350 1.720794 22.332246 22.359988 22.395159 22.444719 22.463889 22.563630 22.577696 22.615519 22.620503 22.631738 22.648604 31.468980 31.526378 41.428141 41.436724 41.450017 41.507856 41.518706 41.535566 41.548521 41.556296 29.115944 29.116040 29.116108 29.117179 29.116909 29.117126 29.117641 29.117722 22.044875 22.044066 15.957808 15.956510 15.957719 15.959029 15.957058 15.958288 15.957392 15.954595 15.957475 15.955296 15.954713 2.509504 2.508850 2.512052 2.372248 2.811125 2.559188 2.810579 2.855945 2.183233 2.046746 1.578407 1.557704 1.607754 1.557167 1.679378 1.715166 1.827763 1.822125 1.705835 1.611882 1.610538 1.548300 1.431053 1.352745 1.496544 1.739148 1.728680 1.793287 2.014064 2.102610 1.667956 1.706942 1.807860 1.656160 1.301977 1.531015 1.558783 1.685529 1.973294 1.767800 2.006449 2.149258 1.664440 1.877948 1.752870 1.661137 1.689423 1.413566 1.587111 2.388329 2.398412 2.378327 2.394900 2.348023 2.204847 2.420855 2.108408 2.340954 2.264934 2.322489 2.306872 2.281797 2.162072 2.173680 1.581238 1.578542 1.567611 1.369648 1.595342 1.532632 1.306768 1.475909 1.988157 1.379904 1.994731 1.387821 2.105068 1.491839 1.783844 1.385207 1.745750 1.373045 1.668152 1.580025 1.262625 1.822247 1.703759 1.922916 1.518238 1.560535 2.052694 1.517005 1.468724 1.795720 1.312720 1.467099 2.016857 1.703173 1.511523 1.846844 1.496295 1.735989 1.471638 2.113350 1.967642 2.050997 1.707648 1.690920 2.072272 1.716226 2.311123 1.915120 2.089767 2.077937 1.966378 2.474666 2.266292 2.008497 2.085462 1.988440 2.398231 2.613186 2.675312 2.737800 2.650650 3.050037 2.744800 2.638589 2.341027 2.306612 2.190807 2.440615 2.182039 2.433283 2.289673 2.539866 2.688957 2.504714 2.427228 2.381400 2.357932 2.343961 2.432460 2.504311 2.468389 2.447834 2.675455 2.562530 2.556380 2.832518 2.780219 2.746013 2.608448 2.731599 2.728719 2.677522 2.829880 2.887391 2.876872 2.793276 2.827790 2.836557 2.766099 2.808419 2.946533 2.785305 2.863645 2.851516 2.886620 2.798786 2.877015 2.885964 2.864041 2.697735 2.873382 2.797944 2.973097 2.676932 2.802879 2.692942 2.705216 2.803924 2.772667 2.864449 2.916375 2.880220 2.879163 3.067251 3.016556 2.862774 3.432939 4.032246 4.767283 4.804186 4.859437 5.106931 5.156519 5.141720 5.165761 5.218437 57.407133 57.406286 57.404620 57.402334 57.402655 57.402337 57.407144 57.390544 57.391373 57.380793 57.375201 80.074303 80.073147 105.854699 105.855365 105.853050 105.843181 105.842237 105.842119 105.844166 105.844699 1.133813237888D+03 PT6495.600S 2017-10-25T03:46:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.221318 -0.407553 -0.194037 -0.408992 -0.409901 -0.221892 -0.236421 -0.302974 -0.396328 -0.410426 -0.185721 -0.424577 -0.207106 0.239185 -0.566890 -0.475987 0.151858 0.196070 0.186904 0.327337 -0.827684 0.303722 0.260187 0.235818 0.286254 0.358632 0.283405 0.269237 0.264976 0.273369 0.342978 0.230333 0.246639 0.309870 0.377141 0.379819 0.374073 0.00000 -18.77453 -18.74799 -18.74685 -14.04074 -14.03098 -10.06299 -10.05155 -10.04684 -10.01540 -10.01102 -9.97595 -9.97011 -9.93499 -9.92250 -9.92133 -9.90259 -1.04059 -1.03187 -1.02456 -0.96460 -0.95874 -0.95435 -0.95229 -0.94329 -0.86256 -0.85824 -0.75084 -0.73998 -0.69774 -0.68009 -0.64087 -0.61471 -0.58694 -0.56272 -0.55574 -0.54670 -0.52753 -0.49609 -0.47764 -0.46735 -0.45717 -0.45118 -0.44441 -0.43578 -0.43105 -0.42355 -0.41688 -0.41280 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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 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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|36 H 1S|2S|37 H 1S|2S 1.13252 0.85920 0.97200 0.86146 1.29538 1.04852 1.03412 0.45680 0.37239 0.23936 1.13237 0.85937 0.95445 0.88907 1.05021 1.20283 1.19173 0.27532 0.44117 0.41449 1.13255 0.85912 0.97943 0.85194 1.24019 1.07781 1.05313 0.42994 0.38621 0.20709 1.13238 0.85934 0.95756 0.88635 1.00878 1.19753 1.23566 0.21983 0.42019 0.48338 1.13239 0.85934 0.95783 0.88607 1.13354 1.06347 1.24187 0.36752 0.27910 0.48838 1.13253 0.85918 0.97409 0.85852 1.28117 1.04623 1.05170 0.45575 0.21881 0.38735 1.13253 0.85917 0.97511 0.85423 1.13259 1.21264 1.03196 0.34455 0.37423 0.33683 1.13247 0.85928 0.96140 0.88255 1.06648 1.25576 1.06948 0.35190 0.41341 0.34963 1.15917 0.83106 0.82518 0.73259 0.94312 1.13681 1.03463 0.07925 0.43582 0.19400 1.15918 0.83110 0.82752 0.71388 1.08043 0.94484 1.08219 0.32808 0.11747 0.30348 1.17429 0.81408 0.73043 0.61724 0.79326 0.90972 0.91743 0.01194 0.08816 0.12222 1.17430 0.81420 0.72529 0.64735 0.93408 0.84076 0.87990 0.19115 0.07039 0.12228 1.17434 0.81406 0.72774 0.63816 0.87208 0.76910 0.95568 0.08754 0.00197 0.19217 1.17455 0.81408 0.78979 0.24180 0.88248 0.75633 0.83995 0.06488 0.15473 0.03505 1.17417 0.81419 0.72297 0.67045 0.84146 0.91916 0.95383 0.05587 0.18617 0.20811 1.17419 0.81420 0.72371 0.66888 0.96377 0.83707 0.90262 0.20219 0.05693 0.13063 1.17468 0.81384 0.80965 0.25353 0.79860 0.75313 0.86932 0.11899 0.17287 0.08903 1.17471 0.81391 0.81128 0.24782 0.85832 0.84424 0.71084 0.09308 0.08123 0.15262 1.17473 0.81388 0.81417 0.24584 0.76762 0.89978 0.74021 0.07855 0.12062 0.15104 1.17460 0.81420 0.79832 0.22595 0.77622 0.91743 0.77013 0.09071 0.03065 0.09583 1.17416 0.81431 0.72398 0.73017 0.94412 0.85631 0.94660 0.22558 0.13996 0.23146 0.50275 0.19152 0.50900 0.22639 0.51097 0.24480 0.51014 0.19057 0.46574 0.16344 0.49385 0.20523 0.50731 0.22827 0.50984 0.23701 0.50023 0.22505 0.47640 0.16588 0.50876 0.26698 0.50413 0.24568 0.49890 0.21245 0.47164 0.14245 0.47113 0.14483 0.47298 0.14932 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271736 -0.411014 -0.217406 -0.401019 -0.409518 -0.265325 -0.253849 -0.342356 -0.371619 -0.388175 -0.178769 -0.399715 -0.232824 0.246346 -0.546375 -0.474190 0.146349 0.211952 0.193558 0.305975 -0.786655 0.305725 0.264608 0.244232 0.299298 0.370813 0.300921 0.264414 0.253149 0.274717 0.357713 0.224268 0.250194 0.288652 0.385907 0.384045 0.377708 0.00000 -1.47587608e-01 3.49807697e-01 8.85253305e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3751 0.8891 0.2250 0.9909 -92.0058 -117.0479 -137.5997 0.6481 -4.9508 0.1415 23.5453 -1.4968 -22.0485 0.6481 -4.9508 0.1415 -37.1951 41.4531 10.1400 70.4679 -22.8069 19.5885 3.3287 13.2395 21.8889 -10.1025 -4762.8748 -2237.2679 -715.8363 -143.5036 -154.9553 -95.9304 -36.0015 -149.0119 -51.4759 -1201.0250 -1149.6352 -586.9281 -57.4257 -40.3474 -39.5109 0 -1138.7970736 7.191E-9 5.407E-5 17.5053608,-1.1128277,-16.3925331,0.4818151,-3.6808085,0.1052101 C01 [X(C11H16N2O8)] -0.1475876 0.3498077 0.0885253 @ -0.000000686 0.000011816 0.000075296 -0.000085534 0.000042195 0.000086836 0.000000262 0.000016257 0.000032043 0.000039881 0.000022633 -0.000050487 -0.000052718 -0.000019913 -0.000020493 -0.000014101 0.000006379 -0.000052523 -0.000015010 0.000012643 0.000003970 0.000029815 -0.000023182 0.000015154 0.000137999 -0.000023031 -0.000042221 0.000022103 0.000026846 0.000064592 -0.000242021 -0.000103556 0.000171471 0.000120161 0.000157671 -0.000133665 -0.000026743 -0.000005549 -0.000002985 0.000022441 0.000012982 -0.000100899 -0.000028235 0.000023361 -0.000033430 -0.000037025 -0.000062308 0.000047784 0.000117912 -0.000031573 -0.000129404 0.000009264 -0.000037391 0.000129785 0.000070254 0.000035925 0.000028724 -0.000063331 -0.000050611 -0.000098946 0.000003137 -0.000007956 -0.000009781 0.000018083 -0.000011666 -0.000034522 0.000005066 -0.000004788 0.000022031 -0.000011487 -0.000037730 0.000019079 0.000014048 -0.000007469 0.000017495 -0.000039686 -0.000013281 0.000029549 0.000005522 0.000010900 -0.000000208 -0.000002062 0.000003356 0.000007910 0.000001793 0.000011767 0.000003034 0.000007524 0.000013071 -0.000017485 0.000005026 -0.000003690 -0.000016143 0.000011108 0.000004804 -0.000003716 -0.000002757 0.000009861 -0.000002655 -0.000008530 0.000017700 0.000011953 -0.000007250 -0.000006240 -0.000009187 -0.000008809 0.000006647 -0.000006384 0.000004584 0.000003121 -0.000001570 288.12629999999984 AuxInfo=1/0/N:21,12,16,15,20,11,13,19,18,14,17,10,9,8,5,7,4,6,1,2,3/CRV:5.3,8.3,9.3,10.3,11.3,14.1,16.1,18.1,19.1,21.1/rA:37O1OO1OOO1O1O1NNCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s10;s1s9s13;s13;s12;s2s3s11;s4s6s15;s5s7s16;s8s10;s20;s11;s12;s12;s13;s9;s15;s15;s16;s16;s10;s21;s21;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000188803 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H16N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.12629999999984 0 1 AuxInfo=1/0/N:21,12,16,15,20,11,13,19,18,14,17,10,9,8,5,7,4,6,1,2,3/CRV:5.3,8.3,9.3,10.3,11.3,14.1,16.1,18.1,19.1,21.1/rA:37O1OO1OOO1O1O1NNCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s10;s1s9s13;s13;s12;s2s3s11;s4s6s15;s5s7s16;s8s10;s20;s11;s12;s12;s13;s9;s15;s15;s16;s16;s10;s21;s21;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1339.inp" -scrdir="/scratch/" chk=000188803-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 000188803 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000089 0.126850 0.028440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.270980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.9124657803 242 568 242 80 80 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.12629999999984 AuxInfo=1/0/N:21,12,16,15,20,11,13,19,18,14,17,10,9,8,5,7,4,6,1,2,3/CRV:5.3,8.3,9.3,10.3,11.3,14.1,16.1,18.1,19.1,21.1/rA:37O1OO1OOO1O1O1NNCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s10;s1s9s13;s13;s12;s2s3s11;s4s6s15;s5s7s16;s8s10;s20;s11;s12;s12;s13;s9;s15;s15;s16;s16;s10;s21;s21;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955932 0.000000 4.818095 2.325309 0.000000 5.171594 9.462969 8.231994 0.000000 6.981733 5.478436 5.705698 10.535683 0.000000 4.712794 9.100670 8.087837 2.315410 9.078974 0.000000 5.521864 5.863759 5.912438 8.751944 2.318861 7.064559 0.000000 4.449809 5.768833 4.311892 5.902937 5.118280 4.944573 4.061177 0.000000 2.338799 3.672317 2.817926 5.987225 5.488861 5.482909 4.551940 2.779326 0.000000 3.332180 6.680004 5.635332 4.137597 6.440821 2.797166 4.659091 2.322081 3.085007 0.000000 2.860971 2.401609 2.485979 7.323954 4.944592 6.743276 4.396875 3.849049 1.463865 4.333945 0.000000 3.665853 2.991720 3.503288 8.114801 3.588636 7.102694 3.053453 3.970961 2.503162 4.558747 1.563362 0.000000 2.488602 6.095180 4.979231 3.620084 7.082478 3.129559 5.533446 2.837271 2.456563 1.479971 3.837196 4.554955 0.000000 1.270508 4.743474 4.079020 4.891340 6.418241 4.403742 5.049636 3.255189 1.372552 2.483353 2.470562 3.353788 1.566312 0.000000 2.792056 7.176314 6.209556 2.413454 8.496937 2.468014 6.791532 4.332416 3.733120 2.520370 4.981873 5.782138 1.550412 2.518983 0.000000 4.830597 3.625544 3.558505 8.606093 2.419777 7.485751 2.469422 3.465037 3.118210 4.739965 2.600622 1.552718 5.014282 4.181116 6.443136 0.000000 4.153922 1.400623 1.247560 8.261706 5.253995 7.931409 5.326068 4.480863 2.451164 5.472934 1.526173 2.548460 4.864124 3.659328 6.040995 3.037594 0.000000 4.171573 8.576171 7.489418 1.392327 9.284644 1.258943 7.421256 4.895869 5.006800 2.884395 6.313799 6.940427 2.582580 3.868037 1.509536 7.435151 7.394068 0.000000 5.660277 4.974843 5.064100 9.195107 1.400070 7.737442 1.253813 4.033100 4.291638 5.112301 3.901760 2.534526 5.753491 5.100894 7.132435 1.513772 4.526300 7.926672 0.000000 4.228134 6.519813 5.329578 5.277173 5.503572 3.926830 3.931181 1.283054 3.217831 1.376977 4.339901 4.309645 2.498881 3.198374 3.803524 4.037101 5.292123 4.124357 4.289209 0.000000 5.393446 7.589252 6.566673 6.134670 5.389015 4.371647 3.651720 2.452126 4.557997 2.460970 5.474189 5.062244 3.856846 4.527242 4.948932 4.574093 6.466094 4.948073 4.309282 1.517557 0.000000 2.429522 2.591094 3.217731 7.340123 5.737988 6.864816 5.047557 4.728410 2.083543 4.759984 1.105180 2.170858 4.097671 2.553238 4.952470 3.526674 2.152547 6.365716 4.683067 5.037294 6.174296 0.000000 3.242873 3.976384 4.399312 7.618041 3.887222 6.398875 2.662982 3.937956 2.671745 4.018830 2.160847 1.104698 4.197691 3.088368 5.306538 2.188325 3.475453 6.362095 2.634872 3.934678 4.551091 2.484731 0.000000 4.306064 2.721679 3.941178 9.057214 3.702358 8.064355 3.566412 5.060227 3.432783 5.608946 2.184758 1.104362 5.550785 4.230029 6.681594 2.192536 2.832216 7.889654 2.952460 5.398362 6.071664 2.437336 1.788243 0.000000 3.286222 6.098238 4.600114 3.796568 7.271974 3.721992 5.980120 2.585424 2.590110 2.097955 4.049835 4.916831 1.106704 2.187905 2.204722 5.158464 4.765092 3.061431 6.034242 2.656234 4.115518 4.471666 4.778506 5.938966 0.000000 3.228360 4.109685 2.741648 6.019574 5.266523 5.481291 4.450852 1.918913 1.036362 2.906104 2.173546 2.915429 2.514745 2.059878 3.985773 2.991412 2.765240 5.073626 4.136117 2.675442 4.047209 3.024580 3.160603 3.932574 2.315649 0.000000 2.269539 7.090565 6.483106 3.090967 8.494724 2.828288 6.696862 4.895560 3.875418 2.945189 4.895575 5.606213 2.152584 2.513612 1.109689 6.481318 6.104136 2.138407 7.105642 4.279897 5.314212 4.660916 5.011984 6.395635 3.054786 4.363722 0.000000 3.138613 7.208488 6.145078 2.428979 9.153575 3.329798 7.613136 4.885840 4.005491 3.429760 5.224203 6.261023 2.176185 2.908966 1.100032 6.964074 6.084555 2.148131 7.821775 4.588990 5.854189 5.127329 5.933158 7.115463 2.412888 4.280206 1.776327 0.000000 5.617320 3.256497 3.317343 9.466899 2.427810 8.480343 3.328334 4.196871 3.758314 5.710586 3.025999 2.210462 5.861061 4.971014 7.305381 1.101670 2.915303 8.356852 2.150333 4.957738 5.517924 3.948037 3.097323 2.458272 5.872359 3.590409 7.379776 7.722844 0.000000 4.683622 4.073843 3.327239 7.876403 3.064546 6.829495 2.795348 2.430734 2.703726 4.034093 2.717871 2.194757 4.341496 3.788619 5.851491 1.108851 3.133083 6.759844 2.106218 3.185923 3.858487 3.765243 2.650125 3.093671 4.333874 2.244193 6.062163 6.358173 1.789611 0.000000 3.731182 7.530180 6.621589 3.870882 7.021349 2.057963 5.030852 3.241546 3.977292 1.027827 5.143698 5.253624 2.152077 3.169294 2.600096 5.506164 6.382722 2.529098 5.683652 2.094364 2.620541 5.446471 4.549784 6.250842 2.904822 3.906823 2.863567 3.649525 6.530763 4.885579 0.000000 5.631261 8.422597 7.461056 5.752363 6.291737 3.757137 4.354438 3.352150 5.217354 2.597084 6.194805 5.819546 4.069372 4.911774 4.854688 5.514729 7.305882 4.567951 5.183194 2.197145 1.103105 6.765871 5.157836 6.805301 4.472080 4.826457 5.165384 5.840793 6.509000 4.864523 2.312796 0.000000 6.307768 8.075822 6.854284 6.689096 5.561484 5.076553 4.174990 2.666445 5.193658 3.289737 6.116719 5.716347 4.577011 5.329761 5.714353 4.970207 6.919944 5.630778 4.680498 2.148787 1.101817 6.925313 5.357370 6.724133 4.601661 4.507270 6.212245 6.534939 5.781670 4.154366 3.528606 1.800276 0.000000 5.445848 7.261775 6.533408 6.966285 4.504583 5.116870 2.640402 2.870129 4.603310 3.045584 5.247028 4.537120 4.379080 4.699780 5.529238 3.996933 6.281117 5.696231 3.447510 2.142376 1.106325 5.943009 3.978595 5.450759 4.754657 4.203125 5.717295 6.460526 4.966078 3.499822 3.213204 1.795586 1.784936 0.000000 5.828262 0.995591 2.409098 10.124557 5.942955 9.877346 6.599388 6.324267 4.406940 7.432936 3.275026 3.871763 6.810126 5.540177 7.909326 4.251845 1.970242 9.306835 5.609341 7.195594 8.279635 3.525483 4.903310 3.598590 6.684386 4.707895 7.900851 7.860190 3.674220 4.635381 8.328163 9.162798 8.673656 7.983852 0.000000 6.027632 10.366372 9.106230 0.996635 11.104059 2.391133 9.246548 6.460712 6.825658 4.664295 8.177926 8.873267 4.399074 5.741219 3.279332 9.293653 9.148211 1.965984 9.773653 5.734933 6.394176 8.227220 8.321040 9.835380 4.577779 6.797645 3.881218 3.417199 10.186247 8.539549 4.243604 5.874728 6.888698 7.274277 11.037653 0.000000 7.583732 6.420900 6.670694 10.970741 0.996662 9.354017 2.390811 5.660118 6.245933 6.838015 5.774152 4.348627 7.633624 7.060108 9.005095 3.283398 6.200483 9.682458 1.968120 5.883258 5.514711 6.518578 4.453411 4.448007 7.887100 6.020595 8.972958 9.739554 3.415517 3.849427 7.306327 6.329468 5.657212 4.541177 6.912001 11.475022 0.000000 C11H16N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.12629999999984 AuxInfo=1/0/N:21,12,16,15,20,11,13,19,18,14,17,10,9,8,5,7,4,6,1,2,3/CRV:5.3,8.3,9.3,10.3,11.3,14.1,16.1,18.1,19.1,21.1/rA:37O1OO1OOO1O1O1NNCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s11;s10;s1s9s13;s13;s12;s2s3s11;s4s6s15;s5s7s16;s8s10;s20;s11;s12;s12;s13;s9;s15;s15;s16;s16;s10;s21;s21;s21;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4149174 0.1800310 0.1414737 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= 12561 NPrTT= 64750 LenC2= 10803 LenP2D= 34227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.48D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1138.21274687764 -1137.83333155326 0.379415324383 -1138.57378035615 -0.740448802887 -1138.62191172214 -0.048131365990 -1138.77489411041 -0.152982388276 -1138.79343768220 -0.018543571785 -1138.79691555222 -0.003477870022 -1138.79712456515 -0.000209012928 -1138.79713866990 -0.000014104754 -1138.79714337429 -0.000004704391 -1138.79715302245 -0.000009648164 -1138.79715312911 -0.000000106657 -1138.79715320081 -0.000000071701 -1138.79715330208 -0.000000101269 -1138.79715332683 -0.000000024743 -1138.79715332733 -0.000000000500 -1138.79715332739 -0.000000000068 -1138.79715332738 0.000000000013 -1138.79715333 18 1.133812798363e+03 -6.225962882961e+03 2.175440465491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468246. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.29D+02 5.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.45D+02 4.07D+00. 111 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.65D-01 4.40D-02. 111 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.03D-04 1.14D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.48D-08 1.88D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.23D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.05D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.397 -1.255 159.003 7.417 0.206 122.392 298.613 -6.815 257.670 34.463 -5.721 270.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3256S 2017-10-25T04:00:02.000+02:00 -18.83363 -18.82497 -18.81952 -18.79021 -18.78262 -18.77454 -18.74799 -18.74684 -14.04074 -14.03100 -10.06299 -10.05156 -10.04684 -10.01539 -10.01103 -9.97595 -9.97013 -9.93500 -9.92252 -9.92133 -9.90259 -1.04059 -1.03188 -1.02456 -0.96460 -0.95873 -0.95435 -0.95229 -0.94329 -0.86256 -0.85824 -0.75085 -0.73998 -0.69775 -0.68009 -0.64087 -0.61472 -0.58694 -0.56272 -0.55574 -0.54670 -0.52754 -0.49609 -0.47764 -0.46736 -0.45717 -0.45118 -0.44441 -0.43578 -0.43105 -0.42355 -0.41688 -0.41281 -0.41004 -0.40280 -0.39886 -0.39037 -0.37602 -0.36989 -0.36330 -0.36080 -0.35593 -0.35377 -0.35117 -0.34383 -0.34092 -0.32948 -0.32377 -0.32165 -0.31514 -0.29799 -0.29067 -0.28283 -0.25967 -0.24867 -0.24469 -0.24206 -0.23200 -0.21813 -0.21281 -0.07563 -0.06761 -0.05957 -0.04352 -0.03271 0.02108 0.02447 0.03160 0.07036 0.07654 0.08888 0.09284 0.09946 0.10337 0.10834 0.11452 0.11789 0.12320 0.13191 0.14126 0.14691 0.14880 0.15558 0.15862 0.16323 0.16625 0.17167 0.18370 0.18661 0.19170 0.19526 0.20148 0.21388 0.21751 0.22460 0.23886 0.24772 0.25383 0.25929 0.26482 0.27110 0.27934 0.28559 0.29778 0.30185 0.31030 0.32015 0.32923 0.33227 0.33763 0.34864 0.35890 0.36519 0.37447 0.38026 0.38704 0.39625 0.40184 0.40436 0.42592 0.42885 0.43131 0.45101 0.45894 0.46377 0.46908 0.47690 0.48439 0.49624 0.50011 0.50327 0.52206 0.53756 0.55604 0.57147 0.58156 0.58295 0.59769 0.60151 0.62386 0.62544 0.63512 0.64871 0.66285 0.67833 0.69220 0.69950 0.72048 0.72819 0.73639 0.75319 0.76068 0.76774 0.78535 0.78971 0.80096 0.81355 0.81608 0.83241 0.83822 0.86423 0.87124 0.88449 0.89371 0.91064 0.91720 0.92317 0.94412 0.95206 0.95286 0.97281 0.99329 0.99636 1.02137 1.03672 1.05317 1.06252 1.08424 1.09369 1.10144 1.12586 1.16348 1.17843 1.19428 1.20361 1.21547 1.25003 1.27883 1.31973 1.35129 1.39196 1.47251 1.52859 1.55828 1.56099 1.62368 1.66278 1.68369 1.69438 1.71838 1.72079 22.33224 22.35999 22.39516 22.44471 22.46388 22.56362 22.57769 22.61551 22.62049 22.63174 22.64859 31.46898 31.52637 41.42814 41.43672 41.45001 41.50786 41.51870 41.53556 41.54852 41.55630 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271769 -0.410989 -0.217408 -0.401016 -0.409538 -0.265305 -0.253848 -0.342368 -0.371645 -0.387944 -0.179033 -0.400061 -0.233152 0.246531 -0.546266 -0.473950 0.146428 0.211904 0.193531 0.305879 -0.786699 0.305813 0.264713 0.244315 0.299350 0.370863 0.300908 0.264419 0.253111 0.274695 0.357699 0.224282 0.250212 0.288677 0.385909 0.384045 0.377708 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 O N N C C C C C C C C C C C -0.271769 -0.025080 -0.217408 -0.016971 -0.031830 -0.265305 -0.253848 -0.342368 -0.000782 -0.030245 0.126780 0.108967 0.066198 0.246531 0.019061 0.053855 0.146428 0.211904 0.193531 0.305879 -0.023529 0.00000 -1.12396937e-01 3.64293363e-01 7.99821341e-02 1.95396741e+02 -1.25474185e+00 1.59002530e+02 7.41658142e+00 2.05666214e-01 1.22391988e+02 -3.4297 -0.0012 -0.0006 0.0006 5.5988 8.5841 15.8144 25.2149 30.6205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7644 25.0378 30.6035 38.8029 40.3271 53.6692 66.3277 74.6556 85.8901 96.4515 109.5558 136.6871 142.5723 156.9390 165.6704 183.3146 201.6145 229.3945 268.3492 272.0991 296.1795 330.7689 352.8807 414.9310 425.8175 435.4451 478.3719 506.9175 538.3815 557.1910 558.6097 577.2307 603.4875 608.8653 627.1969 638.1433 657.2909 669.6568 685.7389 702.0002 720.9147 747.5393 775.5692 794.3685 826.2176 870.7838 881.5050 906.4204 938.0146 945.5905 967.6928 1001.1605 1017.8854 1032.1434 1052.4365 1056.4888 1064.4107 1074.4734 1087.6400 1129.4398 1136.0752 1194.4653 1205.2220 1226.8763 1237.0481 1256.7026 1264.1467 1268.4679 1286.6116 1306.8056 1319.8630 1334.7669 1341.4542 1349.8300 1370.4333 1373.2651 1394.7818 1451.8323 1454.1144 1456.4625 1466.5423 1470.0909 1501.6276 1539.0244 1579.3855 1629.6748 1635.9518 1652.3498 1670.6042 2980.5038 2986.4280 2991.3237 3011.4448 3017.0851 3040.9944 3076.0233 3085.5423 3097.0422 3106.0498 3116.9203 3311.1448 3449.9410 3503.3625 3505.4998 3515.2577 7.0285 7.6950 6.0225 10.8629 9.3004 8.4111 7.0832 6.5434 5.3853 4.2014 3.7862 6.5075 4.9377 1.0775 4.5011 3.7853 5.3146 5.4026 6.9963 8.8651 4.0565 4.7525 5.4177 3.0586 3.6842 3.4111 2.8075 3.1699 2.9082 3.1976 3.6520 3.2339 3.1279 2.1882 1.6456 1.7032 1.2996 2.9198 1.9751 2.7614 4.3244 4.0502 1.4859 1.4828 3.7084 3.3372 5.1497 3.3995 3.1032 4.7756 2.7414 1.6176 2.7513 2.7998 1.8599 1.8152 2.3242 3.0335 2.4994 3.2714 2.5632 1.2964 1.2797 1.3764 1.7278 1.3666 1.6334 1.6324 1.5940 1.3301 1.5937 1.4143 1.4187 1.9701 1.9511 1.6777 1.2385 1.1187 1.0892 1.0679 1.1004 1.1212 1.9581 1.7101 4.1098 5.6781 6.9393 8.2186 8.8519 1.0677 1.0656 1.0376 1.0844 1.0599 1.0828 1.1001 1.0973 1.1001 1.0930 1.1003 1.0818 1.0800 1.0637 1.0639 1.0642 0.0009 0.0028 0.0033 0.0096 0.0089 0.0143 0.0184 0.0215 0.0234 0.0230 0.0268 0.0716 0.0591 0.0156 0.0728 0.0749 0.1273 0.1675 0.2968 0.3867 0.2097 0.3064 0.3975 0.3103 0.3936 0.3811 0.3785 0.4799 0.4967 0.5849 0.6714 0.6349 0.6712 0.4779 0.3814 0.4087 0.3308 0.7715 0.5472 0.8018 1.3242 1.3335 0.5266 0.5513 1.4915 1.4909 2.3577 1.6456 1.6087 2.5158 1.5125 0.9553 1.6795 1.7573 1.2138 1.1937 1.5514 2.0634 1.7420 2.4587 1.9492 1.0898 1.0952 1.2206 1.5578 1.2716 1.5379 1.5476 1.5547 1.3383 1.6358 1.4846 1.5041 2.1150 2.1590 1.8641 1.4195 1.3893 1.3570 1.3347 1.3944 1.4276 2.6013 2.3865 6.0402 8.8849 10.9423 13.2206 14.5558 5.5883 5.5996 5.4704 5.7942 5.6847 5.9000 6.1329 6.1552 6.2170 6.2126 6.2979 6.9880 7.5734 7.6921 7.7025 7.7480 1.2865 0.4770 1.4097 1.5720 2.2010 1.2329 0.5601 4.7378 3.3023 2.6231 10.5148 8.4211 9.2896 0.7265 8.3549 4.7796 0.7575 16.7489 3.1388 3.5300 4.1063 0.4589 2.0026 19.9363 16.3059 41.7705 1.3804 69.3987 84.8817 39.7591 21.5835 7.5658 60.6196 51.1474 53.5724 112.6317 117.6469 29.1305 111.9337 65.7021 16.8320 16.3071 49.9488 123.4469 3.0831 3.3250 11.6373 11.2175 30.3660 5.6327 39.5804 6.2975 32.7458 311.1605 115.5950 12.0321 135.3462 289.5722 5.8051 48.2982 58.8922 9.4437 13.5482 5.2551 36.4805 4.5306 7.2001 37.5759 24.1931 11.0905 17.0266 15.0374 20.1732 58.0051 164.6141 9.7914 65.6038 64.1879 15.4672 4.2957 35.6407 56.8373 255.4979 246.1706 58.4919 281.9257 160.2568 254.0973 167.4337 45.9795 19.1706 8.8890 7.4322 11.3237 15.3320 6.0173 6.8549 14.6130 5.4998 10.3556 182.6456 169.0132 25.5455 32.9294 31.9447 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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