Gaussian 09 GINC-KIMIK2063 CBGUSER 000216212 EM64L-G09RevD.01 22-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 262.15349999999984 0 1 AuxInfo=1/0/N:19,18,9,8,17,16,10,11,13,7,15,14,12,20,6,4,5,1,3,2/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOOO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s9;s2s7;s2s4;s3s12;s3;s14;s14;s15;s16;s17s18;s5s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22438.inp" -scrdir="/scratch/" chk=000216212.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216212 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 7 10 11 12 13 14 12 20 20 36 37 8 11 21 9 22 23 10 24 25 26 27 28 29 13 30 31 15 16 17 20 18 32 19 33 19 34 35 1.4431 1.4537 1.46 1.3715 1.434 1.3932 1.2054 1.2216 1.3884 1.0079 1.0159 1.5364 1.5392 1.1118 1.5382 1.1043 1.1043 1.5341 1.1039 1.1036 1.1012 1.1021 1.1041 1.1041 1.5213 1.1125 1.1069 1.4067 1.3992 1.4016 1.4975 1.3977 1.0864 1.3982 1.0948 1.3985 1.0909 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 11 13 20 20 36 1 1 1 8 8 11 7 7 7 9 9 22 8 8 8 10 10 24 1 1 1 9 9 26 2 2 2 7 7 28 2 2 4 3 3 3 12 12 30 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 5 5 6 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 14 36 37 37 8 11 21 11 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 7 28 29 28 29 29 4 13 13 12 30 31 30 31 31 15 16 16 17 20 20 18 32 32 19 33 33 19 34 34 18 35 35 6 15 15 110.0278 118.2733 118.2011 119.4882 122.5593 116.451 107.4174 105.8954 104.35 113.5046 113.8121 111.0411 105.5389 110.6851 111.6415 110.8946 111.8336 106.3354 105.6971 111.0402 111.2493 111.427 111.3344 106.1908 107.9629 106.5503 103.9425 113.3461 113.991 110.3066 110.2549 101.6329 109.5442 112.9562 111.5034 110.5021 123.2554 107.6485 129.0899 108.4808 102.5296 112.7849 110.8037 112.3263 109.4999 114.0434 123.692 122.1504 118.0556 123.6074 118.3314 118.4383 121.1173 120.4381 120.5936 118.9432 120.4632 120.5743 119.5032 119.9215 120.141 119.787 120.0718 120.6835 123.1774 115.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 12 12 12 11 11 14 14 14 13 13 36 36 37 37 1 1 1 11 11 11 21 21 21 1 1 1 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 4 4 4 3 3 16 16 3 3 15 15 14 14 20 20 14 14 17 17 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 8 11 21 9 26 27 7 28 29 4 13 12 30 31 15 16 5 15 5 15 9 22 23 9 22 23 9 22 23 2 28 29 2 28 29 2 28 29 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 3 30 31 3 30 31 17 20 17 20 18 32 18 32 19 33 19 33 5 6 5 6 19 34 19 34 18 35 18 35 17 35 17 35 19.2069 -102.3902 140.3397 -14.1926 107.8763 -135.5846 76.6645 -163.3074 -46.4013 -1.0497 179.7795 85.4145 -157.3343 -39.6731 -154.826 28.9925 7.028 -177.175 172.547 -11.6561 -16.3445 103.7001 -138.0545 100.364 -139.5914 -21.346 -131.3287 -11.284 106.9613 176.4095 63.4722 -61.6764 58.8131 -54.1241 -179.2728 -70.906 176.1567 51.008 7.7296 128.7056 -113.2515 -112.1772 8.7989 126.8418 129.3153 -109.7086 8.3343 3.3701 -114.4106 118.3014 -117.3543 124.865 -2.423 124.2959 6.5151 -120.7728 -168.4733 79.7076 -43.1158 12.4201 -99.3991 137.7775 -173.6559 5.4752 2.5915 -178.2773 174.5006 -4.5911 -1.38 179.5283 -2.184 177.8929 178.6381 -1.285 -134.9752 49.3437 44.1537 -131.5274 -0.2669 -179.8984 178.8312 -0.8003 0.6314 -179.4773 -179.4467 0.4446 0.6321 -179.2589 -179.738 0.3711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 11935 NPrTT= 61197 LenC2= 10020 LenP2D= 31844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00163 0.00281 0.00343 0.00423 0.00487 0.00868 0.01676 0.01721 0.01908 0.02033 0.02073 0.02094 0.02102 0.02111 0.02119 0.02125 0.02353 0.02638 0.02809 0.03076 0.03989 0.04231 0.04876 0.04984 0.05050 0.05229 0.05401 0.05553 0.05752 0.06189 0.06273 0.06705 0.06880 0.07265 0.07358 0.07677 0.07903 0.09688 0.10954 0.11240 0.11365 0.11536 0.13849 0.14229 0.15529 0.15854 0.15924 0.16003 0.16024 0.16081 0.16906 0.18397 0.21284 0.21534 0.22044 0.22446 0.23475 0.24218 0.24607 0.25155 0.25208 0.25467 0.26713 0.26804 0.27004 0.27701 0.28319 0.28839 0.30898 0.31305 0.32402 0.32444 0.32830 0.33159 0.33232 0.33246 0.33264 0.33309 0.33325 0.33403 0.33505 0.33810 0.34270 0.34712 0.34968 0.35152 0.36357 0.36905 0.37445 0.39710 0.41654 0.42615 0.44648 0.45240 0.45580 0.45841 0.46150 0.46397 0.46862 0.48491 0.53828 0.78666 0.84067 0.99177 RFO step: Lambda=-4.05624974D-08. 1 2 0.00076045 0.00000054 0.00000027 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.81331 2.81469 2.83203 2.62728 2.73782 2.66595 2.35495 2.40903 2.60284 1.92632 1.93644 2.92409 2.91089 2.08834 2.93256 2.08774 2.08490 2.91258 2.08407 2.08840 2.08402 2.09445 2.08061 2.08366 2.88716 2.09437 2.09460 2.69537 2.67362 2.67728 2.87281 2.66807 2.06778 2.66365 2.06979 2.66905 2.07034 2.06834 1.89693 2.04379 2.09133 2.04142 2.13158 2.11018 1.85557 1.84181 1.88351 1.99432 1.96870 1.91143 1.80126 1.91912 1.95378 1.92371 1.97501 1.89004 1.78238 1.96496 1.93272 1.96346 1.93233 1.88749 1.84614 1.87145 1.89836 1.99145 1.94363 1.90852 1.93027 1.82110 1.91011 1.94637 1.92062 1.93315 2.18725 1.89234 2.20356 1.85253 1.95093 1.94964 1.90908 1.90794 1.89300 2.03169 2.13478 2.11672 2.05096 2.20900 2.02322 2.08818 2.11134 2.08366 2.12773 2.02820 2.12725 2.09737 2.08384 2.10198 2.08540 2.09745 2.10034 2.12399 2.09474 2.06445 0.09680 -2.02762 2.21324 0.31338 2.44498 -1.77614 1.57990 -2.60828 -0.53883 0.00194 3.13471 3.13286 -1.07008 1.05471 -3.12523 0.01853 -0.00126 3.13784 3.13917 -0.00492 -0.46207 1.58999 -2.59154 1.56203 -2.66910 -0.56744 -2.52302 -0.47096 1.63070 -3.10366 1.16134 -0.99116 1.14745 -0.87073 -3.02323 -1.08033 -3.09852 1.03217 0.63590 2.74563 -1.42210 -1.41293 0.69680 2.81225 2.75104 -1.42242 0.69303 -0.59008 -2.64284 1.46944 -2.70084 1.52958 -0.64133 1.46820 -0.58456 -2.75547 3.12591 1.01842 -1.05193 -0.02461 -2.13210 2.08074 -3.13693 0.00606 0.00252 -3.13767 3.13757 -0.00344 -0.00175 3.14042 -0.00152 3.14058 3.13882 -0.00226 -3.13569 0.00836 0.00728 -3.13185 -0.00010 -3.14144 3.14092 -0.00042 -0.00024 -3.14134 3.14081 -0.00028 0.00108 -3.14101 -3.14076 0.00033 0.00005 0.00002 0.00004 -0.00003 -0.00006 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00013 -0.00007 -0.00011 -0.00006 -0.00009 2.81353 2.81477 2.83219 2.62713 2.73762 2.66580 2.35498 2.40905 2.60281 1.92631 1.93644 2.92400 2.91079 2.08833 2.93263 2.08773 2.08490 2.91249 2.08408 2.08840 2.08402 2.09444 2.08060 2.08365 2.88723 2.09443 2.09458 2.69536 2.67364 2.67731 2.87276 2.66803 2.06779 2.66363 2.06979 2.66907 2.07034 2.06833 1.89692 2.04370 2.09152 2.04138 2.13166 2.11014 1.85558 1.84171 1.88345 1.99440 1.96870 1.91147 1.80133 1.91908 1.95376 1.92377 1.97493 1.89005 1.78247 1.96498 1.93269 1.96345 1.93227 1.88748 1.84614 1.87143 1.89833 1.99145 1.94365 1.90855 1.93028 1.82096 1.91004 1.94645 1.92071 1.93317 2.18730 1.89243 2.20342 1.85246 1.95093 1.94976 1.90895 1.90802 1.89299 2.03171 2.13476 2.11671 2.05096 2.20896 2.02326 2.08821 2.11125 2.08373 2.12774 2.02821 2.12724 2.09736 2.08387 2.10196 2.08540 2.09746 2.10032 2.12394 2.09474 2.06451 0.09658 -2.02789 2.21300 0.31345 2.44504 -1.77607 1.57905 -2.60911 -0.53975 0.00246 3.13549 3.13344 -1.06970 1.05516 -3.12572 0.01809 -0.00101 3.13820 3.13922 -0.00476 -0.46178 1.59038 -2.59117 1.56225 -2.66878 -0.56715 -2.52266 -0.47050 1.63113 -3.10380 1.16132 -0.99132 1.14732 -0.87075 -3.02338 -1.08057 -3.09863 1.03191 0.63569 2.74548 -1.42227 -1.41317 0.69662 2.81205 2.75080 -1.42260 0.69284 -0.58997 -2.64270 1.46952 -2.70082 1.52964 -0.64133 1.46830 -0.58443 -2.75540 3.12717 1.01978 -1.05053 -0.02309 -2.13048 2.08240 -3.13692 0.00589 0.00248 -3.13789 3.13754 -0.00350 -0.00173 3.14042 -0.00152 3.14054 3.13898 -0.00214 -3.13563 0.00831 0.00717 -3.13208 -0.00006 -3.14142 3.14098 -0.00038 -0.00019 -3.14125 3.14091 -0.00015 0.00101 -3.14112 -3.14082 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003005 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.601465e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 7 10 11 12 13 14 12 20 20 36 37 8 11 21 9 22 23 10 24 25 26 27 28 29 13 30 31 15 16 17 20 18 32 19 33 19 34 35 1.4887 1.4895 1.4986 1.3903 1.4488 1.4108 1.2462 1.2748 1.3774 1.0194 1.0247 1.5474 1.5404 1.1051 1.5518 1.1048 1.1033 1.5413 1.1028 1.1051 1.1028 1.1083 1.101 1.1026 1.5278 1.1083 1.1084 1.4263 1.4148 1.4168 1.5202 1.4119 1.0942 1.4095 1.0953 1.4124 1.0956 1.0945 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 11 13 20 20 36 1 1 1 8 8 11 7 7 7 9 9 22 8 8 8 10 10 24 1 1 1 9 9 26 2 2 2 7 7 28 2 2 4 3 3 3 12 12 30 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 5 5 6 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 12 14 36 37 37 8 11 21 11 21 21 9 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 7 28 29 28 29 29 4 13 13 12 30 31 30 31 31 15 16 16 17 20 20 18 32 32 19 33 33 19 34 34 18 35 35 6 15 15 108.6864 117.1004 119.8247 116.9647 122.1307 120.9046 106.3164 105.5278 107.9171 114.2659 112.798 109.5169 103.2044 109.9572 111.9435 110.2204 113.16 108.2913 102.1226 112.5837 110.7367 112.498 110.7143 108.1454 105.7759 107.2265 108.7679 114.1019 111.362 109.3501 110.5964 104.3414 109.4414 111.5185 110.0433 110.7615 125.32 108.4231 126.2548 106.1423 111.78 111.7064 109.3821 109.3169 108.4611 116.4074 122.3136 121.2789 117.5116 126.5663 115.9221 119.644 120.9708 119.3852 121.9101 116.2075 121.8824 120.1707 119.395 120.4343 119.4846 120.175 120.3404 121.6958 120.0196 118.2844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 10 7 7 7 12 12 12 11 11 14 14 14 13 13 36 36 37 37 1 1 1 11 11 11 21 21 21 1 1 1 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 4 4 4 3 3 16 16 3 3 15 15 14 14 20 20 14 14 17 17 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 10 10 10 11 11 11 12 12 13 13 13 14 14 20 20 20 20 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 8 11 21 9 26 27 7 28 29 4 13 12 30 31 15 16 5 15 5 15 9 22 23 9 22 23 9 22 23 2 28 29 2 28 29 2 28 29 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 3 30 31 3 30 31 17 20 17 20 18 32 18 32 19 33 19 33 5 6 5 6 19 34 19 34 18 35 18 35 17 35 17 5.5464 -116.174 126.8095 17.9554 140.0873 -101.7654 90.5213 -149.4434 -30.8725 0.1109 179.6054 179.4998 -61.3111 60.4304 -179.0627 1.0614 -0.072 179.7848 179.8612 -0.282 -26.4748 91.0996 -148.4844 89.4975 -152.9281 -32.5121 -144.5582 -26.9838 93.4322 -177.8265 66.5401 -56.7891 65.744 -49.8894 -173.2186 -61.8984 -177.5319 59.139 36.4343 157.3128 -81.4805 -80.9551 39.9234 161.1301 157.6227 -81.4988 39.7079 -33.8089 -151.4234 84.1925 -154.7469 87.6387 -36.7455 84.1218 -33.4926 -157.8768 179.1017 58.3509 -60.2709 -1.4098 -122.1605 119.2176 -179.7326 0.3474 0.1446 -179.7754 179.7695 -0.197 -0.1005 179.9331 -0.0874 179.9419 179.8412 -0.1295 -179.6616 0.4791 0.4173 -179.4419 -0.0055 -179.9912 179.9615 -0.0242 -0.014 -179.9852 179.9551 -0.0162 0.0619 -179.9669 -179.9525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 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1S|2S|37 H 1S|2S 1.13235 0.85939 0.94429 0.89919 0.96177 1.14005 1.32798 0.16271 0.37326 0.46756 1.13233 0.85934 0.94701 0.87879 1.05137 1.19344 1.20204 0.20606 0.37552 0.39655 1.13227 0.85939 0.94063 0.89986 1.00561 1.28043 1.17061 0.18920 0.42164 0.36524 1.13243 0.85923 0.97136 0.84378 1.24399 1.09788 1.07528 0.41586 0.21372 0.35460 1.13243 0.85927 0.96909 0.83835 1.14871 1.08326 1.18239 0.30274 0.37958 0.34018 1.15914 0.83124 0.82763 0.73506 0.99081 1.13697 1.01606 0.20122 0.48212 0.25786 1.17445 0.81405 0.75025 0.52855 0.82426 0.83299 0.89869 0.02846 0.09084 0.08432 1.17427 0.81425 0.72699 0.62654 0.85471 0.89699 0.92790 0.07851 0.15495 0.22880 1.17427 0.81427 0.72778 0.60661 0.87633 0.88366 0.91706 0.13017 0.12470 0.22401 1.17442 0.81418 0.75015 0.58979 0.77244 0.86406 0.95694 0.09234 0.10861 0.18699 1.17445 0.81402 0.75630 0.62169 0.80202 0.85379 0.92931 0.11060 0.17993 0.13134 1.17456 0.81395 0.81246 0.20125 0.82215 0.90074 0.75471 0.06334 0.05688 0.11682 1.17432 0.81407 0.74343 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8.7090 -18.5527 1.7392 141.6171 10.6128 -15.3471 -29.1967 25.0231 78.3509 14.3178 0.6325 -14.2089 3.4918 -8560.1089 -696.6997 -1138.0380 221.2875 -389.2517 70.7257 -124.5060 -99.6247 -88.8601 -1740.4491 -1772.9626 -299.4246 -92.7374 5.7127 -19.1259 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 0 262.15349999999984 AuxInfo=1/0/N:19,18,9,8,17,16,10,11,13,7,15,14,12,20,6,4,5,1,3,2/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOOO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s9;s2s7;s2s4;s3s12;s3;s14;s14;s15;s16;s17s18;s5s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758838 0.000000 6.800811 3.600612 0.000000 4.452147 2.342914 2.695630 0.000000 10.163526 7.632812 4.230087 5.853005 0.000000 7.888846 5.563497 2.662135 3.587482 2.316754 0.000000 1.488741 2.498570 5.519382 3.468340 9.102204 6.891949 0.000000 2.430030 3.104975 6.172025 4.631753 9.968826 7.883948 1.547363 0.000000 2.417087 4.145402 7.520955 5.781798 11.362192 9.212365 2.428904 1.551843 0.000000 1.489471 4.661857 7.928098 5.778567 11.471983 9.231757 2.419866 2.405890 1.541268 0.000000 2.411830 1.498644 4.843409 2.811443 8.596476 6.378245 1.540376 2.593493 3.262368 3.420129 0.000000 4.518694 1.390298 2.379923 1.246184 6.262200 4.173253 3.285270 4.121728 5.323116 5.645198 2.465199 0.000000 5.897556 2.368490 1.448790 2.477722 5.678643 3.980332 4.544905 5.030752 6.315139 6.884651 3.778999 1.527820 0.000000 8.153128 4.822986 1.410760 4.102106 3.755813 3.023390 6.821887 7.322083 8.700683 9.220574 6.161776 3.725001 2.474326 0.000000 9.103582 6.009710 2.411330 4.837663 2.423907 2.488493 7.845029 8.468675 9.874460 10.264553 7.237584 4.773326 3.751223 1.426328 0.000000 8.733726 5.185851 2.475049 5.062867 4.898567 4.435826 7.326563 7.570779 8.911173 9.643172 6.646080 4.382442 2.888346 1.414820 2.476213 0.000000 10.446581 7.241622 3.699355 6.233903 2.782571 3.739273 9.145706 9.660348 11.081053 11.559657 8.539865 6.078747 4.904342 2.430741 1.416756 2.815748 0.000000 10.132470 6.589290 3.751612 6.412215 5.067722 5.228676 8.714564 8.898940 10.247450 11.021505 8.055422 5.787231 4.299908 2.443592 2.853717 1.411879 2.437504 0.000000 10.918533 7.502173 4.231379 6.914217 4.191240 4.952661 9.541147 9.864318 11.261820 11.913187 8.909162 6.514698 5.138875 2.821517 2.470864 2.447998 1.409543 1.412400 0.000000 9.030734 6.372490 2.959755 4.684992 1.274801 1.377365 7.921777 8.761421 10.147288 10.312552 7.379542 5.010810 4.407412 2.632313 1.520223 3.912755 2.490246 4.369452 3.815958 0.000000 2.109470 2.759385 5.075864 3.013929 8.363398 6.174989 1.105100 2.222783 3.355223 3.192427 2.175179 3.079694 4.334118 6.379831 7.275659 7.024808 8.592953 8.387798 9.093876 7.232674 0.000000 2.943627 3.871417 6.495692 5.077586 10.082321 8.070851 2.186746 1.104786 2.194063 2.819576 3.491151 4.663587 5.484055 7.588233 8.663944 7.857254 9.823991 9.134540 10.046629 8.921376 2.401190 0.000000 3.352019 2.707851 5.700781 4.591645 9.687406 7.705146 2.210766 1.103282 2.229843 3.385274 2.705116 3.812781 4.441521 6.737825 7.978730 6.815452 9.092065 8.110329 9.164594 8.449671 2.812799 1.789658 0.000000 3.367936 5.067043 8.336943 6.753598 12.190466 10.094271 3.400048 2.222381 1.102844 2.211926 4.322322 6.241536 7.114124 9.448747 10.645005 9.565585 11.801408 10.855020 11.910118 10.979196 4.201027 2.459464 2.750477 0.000000 2.877790 4.010607 7.553492 5.883927 11.530894 9.382173 2.854935 2.200909 1.105133 2.191295 3.152411 5.318835 6.260309 8.713069 9.944769 8.846717 11.133129 10.181713 11.253413 10.288854 3.918621 3.094559 2.476791 1.787937 0.000000 2.099439 5.288942 8.663167 6.412890 12.205022 9.928623 3.261173 3.371771 2.231573 1.102816 3.931925 6.316359 7.600771 9.979641 11.026981 10.406337 12.339676 11.797850 12.701202 11.046823 4.094417 3.894332 4.240118 2.791523 2.454108 0.000000 2.123487 5.432984 8.477796 6.346143 11.849727 9.642403 3.014983 2.864858 2.201909 1.108336 4.275790 6.297345 7.517263 9.753949 10.740252 10.211818 12.029097 11.568238 12.416414 10.730994 3.500131 2.849103 3.929236 2.453729 3.093077 1.804050 0.000000 2.724961 2.067748 5.591794 3.776966 9.473851 7.294753 2.197533 2.799011 3.009746 3.357770 1.101011 3.275063 4.395360 6.837773 7.993540 7.165539 9.245574 8.553661 9.505026 8.240673 3.101256 3.858848 2.797307 4.049894 2.540862 3.648862 4.371945 0.000000 2.621169 2.135819 4.864470 2.465506 8.274625 5.996875 2.180083 3.533953 4.100375 3.893947 1.102624 2.578530 4.044965 6.242503 7.169269 6.913435 8.526517 8.318428 9.041676 7.112706 2.506702 4.329672 3.775062 5.191636 4.004766 4.259439 4.708815 1.813472 0.000000 5.979362 2.614948 2.125763 3.186206 6.190140 4.647964 4.525578 4.690552 6.060740 6.797978 4.045627 2.164818 1.108295 2.812446 4.141471 2.882811 5.149858 4.230574 5.202549 4.949722 4.311054 5.008767 3.983991 6.727390 6.092080 7.607881 7.348465 4.628133 4.547077 0.000000 6.362860 2.629159 2.124956 3.170912 6.171515 4.624426 5.070564 5.491737 6.616997 7.280263 4.051995 2.164068 1.108417 2.805358 4.127415 2.883884 5.136933 4.228678 5.194526 4.930625 5.064489 6.092953 4.795565 7.422966 6.377836 7.891967 8.025826 4.425108 4.328969 1.798586 0.000000 8.244729 4.620313 2.743825 4.989476 5.886334 5.124511 6.816403 6.909027 8.184157 9.036911 6.116505 4.085235 2.565075 2.189150 3.470401 1.094223 3.909919 2.169524 3.434647 4.815529 6.652902 7.254930 6.063029 8.795518 8.058152 9.781870 9.646331 6.518779 6.523119 2.358742 2.371600 0.000000 11.204422 8.142106 4.548650 6.917615 2.345693 3.965829 9.952396 10.542501 11.975459 12.371485 9.376031 6.912393 5.849801 3.406230 2.139494 3.910417 1.095287 3.444299 2.194840 2.593695 9.333456 10.670046 10.033005 12.712822 12.061924 13.150584 12.806397 10.127177 9.280399 6.140281 6.124920 5.004640 0.000000 10.698382 7.103114 4.640519 7.223021 6.134552 6.306198 9.256348 9.287684 10.586235 11.481770 8.596793 6.469510 4.945066 3.433647 3.949273 2.170746 3.434745 1.095576 2.182389 5.464734 9.014696 9.532076 8.414209 11.123551 10.472370 12.251604 12.045139 8.995768 8.957990 4.738324 4.740464 2.486531 4.361243 0.000000 11.998997 8.567542 5.325711 8.006495 4.811101 5.894775 10.611297 10.889250 12.287956 12.973655 9.987149 7.603816 6.211158 3.916019 3.457450 3.441377 2.176167 2.180508 1.094516 4.666239 10.162846 11.048553 10.163168 12.906820 12.274168 13.769025 13.467667 10.562909 10.131363 6.229472 6.221534 4.339202 2.538252 2.520244 0.000000 8.101736 6.172990 3.610567 3.997097 2.515552 1.019364 7.248667 8.354382 9.636194 9.499219 6.802554 4.802042 4.843898 4.041971 3.406388 5.453293 4.538220 6.207030 5.830301 2.051714 6.474023 8.510653 8.293605 10.540208 9.849855 10.161442 9.859406 7.754668 6.293772 5.529031 5.503731 6.138643 4.574936 7.292194 6.714089 0.000000 6.967331 4.539348 1.899370 2.607951 3.245191 1.024719 5.929021 6.913489 8.226286 8.289093 5.373574 3.149256 3.066002 2.693065 2.684360 4.073716 4.079173 5.095177 5.101959 2.109148 5.268626 7.156606 6.720135 9.118404 8.370177 8.983899 8.743288 6.283317 5.040119 3.790063 3.766554 4.577322 4.539447 6.120223 6.129861 1.778242 0.000000 0.8212884 0.1161928 0.1050896 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 224 224 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 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= 11935 NPrTT= 61197 LenC2= 9673 LenP2D= 30481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.948360797059 -972.363037966661 0.585322830399 -972.859378517496 -0.496340550835 -972.953948063219 -0.094569545723 -973.282067389648 -0.328119326430 -973.317394698355 -0.035327308707 -973.324799401708 -0.007404703353 -973.326849930306 -0.002050528597 -973.326964759736 -0.000114829430 -973.326981138290 -0.000016378555 -973.326985446547 -0.000004308256 -973.327023331271 -0.000037884724 -973.327023199740 0.000000131531 -973.327023716932 -0.000000517192 -973.327023803676 -0.000000086744 -973.327023849967 -0.000000046290 -973.327023851013 -0.000000001046 -973.327023851063 -0.000000000050 -973.327023851125 -0.000000000062 -973.327023851 19 9.698305059879e+02 -5.348772293358e+03 1.869101999154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66619702e+00 1.30861076e+00 1.38107676e+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 36 37 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000702582 -0.017748438 -0.003494609 -0.004401381 0.019084846 0.007637539 -0.001033069 0.005635493 -0.008872486 -0.019045341 -0.060776325 -0.028353666 -0.060087093 -0.000476356 -0.036486499 0.002761894 0.004398158 0.009807766 -0.010890073 -0.006315614 -0.001094793 -0.007388977 0.008504424 -0.010257355 0.013160739 0.009701486 0.000912120 0.008250372 -0.009546896 0.004568612 0.002918342 -0.001811694 0.002793755 0.015866243 0.056329840 0.026473544 -0.003768926 0.009318328 -0.012134423 -0.001046511 -0.004105504 -0.004311812 -0.003233817 -0.001607297 0.003375110 0.002623126 0.001969352 0.000454793 -0.007759758 -0.005644639 -0.004717218 -0.000526153 0.002741173 0.011910889 -0.009128037 -0.003246027 0.005787609 0.056189273 -0.006584283 0.017804555 -0.002726566 0.007635845 0.004441261 -0.000072924 -0.001792016 0.000534979 -0.000895609 -0.001134096 0.000480550 -0.000665834 -0.000660765 0.000063163 -0.000247136 -0.000551683 0.001068348 0.007270698 0.003044954 0.002875391 0.006303487 0.003217892 0.002671562 0.004919974 -0.005061780 -0.001952551 0.001961760 -0.001006969 -0.001476622 0.005782645 -0.002341983 0.007790442 0.006217261 -0.001625984 -0.003045906 0.001622477 0.003408626 0.003716236 0.000566450 -0.000022019 -0.001005900 -0.000141825 0.001077059 0.003033169 -0.003031368 -0.001235156 0.002595107 -0.004645002 -0.003712566 -0.010710194 0.005023241 0.000940615 0.007117534 0.060776325 0.013668344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.353475804377 -973.353507267485 -0.000031463108 -973.353507200122 0.000000067363 -973.353507477933 -0.000000277810 -973.353507504705 -0.000000026772 -973.353507514627 -0.000000009922 -973.353507515520 -0.000000000893 -973.353507515548 -0.000000000028 -973.353507515534 0.000000000014 -973.353507516 9 9.687817468192e+02 -5.233514426494e+03 1.812100783754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832792 -18.820891 -18.790004 -18.771298 -18.713093 -13.996144 -10.058377 -9.997658 -9.992325 -9.985899 -9.969876 -9.966785 -9.952791 -9.923328 -9.921495 -9.921158 -9.918760 -9.918197 -9.909487 -9.908941 -1.036485 -0.999847 -0.959823 -0.942371 -0.925202 -0.805278 -0.788336 -0.741259 -0.726145 -0.708437 -0.693825 -0.671669 -0.637928 -0.582130 -0.569803 -0.552351 -0.544869 -0.529926 -0.511224 -0.502417 -0.483655 -0.472997 -0.469245 -0.458288 -0.451708 -0.448262 -0.430780 -0.422732 -0.409549 -0.405037 -0.402808 -0.386566 -0.385287 -0.379802 -0.369503 -0.360273 -0.344431 -0.339342 -0.334765 -0.330206 -0.329012 -0.319862 -0.316272 -0.311041 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2.211131 2.632333 2.731183 2.220419 2.057050 2.699451 2.357760 2.928913 2.592756 2.317462 2.781232 2.582591 2.659369 2.604767 2.810665 2.761386 2.816821 2.876990 2.890587 2.779612 2.869433 2.857935 2.915261 2.956108 3.010740 2.837877 2.921656 2.866319 2.983329 2.998535 2.931756 2.794806 2.740204 2.762832 2.614784 2.971734 2.730936 2.756007 2.913969 2.615186 2.714683 2.791821 2.934308 2.882515 2.873841 2.950416 2.828264 3.042784 3.006269 2.948350 3.012361 3.595479 2.969657 5.133171 5.126722 5.161011 5.066731 5.397400 57.411533 57.408716 57.413431 57.404208 57.407940 57.386209 57.403567 57.400542 57.400088 57.386838 57.370499 57.395610 57.398372 57.383026 80.072846 105.848555 105.843186 105.844793 105.842698 105.844581 9.687817468192D+02 PT10824.800S 2017-11-22T21:16:53.000+01:00 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.268546 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13244 0.85932 0.95005 0.91391 0.91795 1.13659 1.33710 0.16500 0.38596 0.47144 1.13240 0.85930 0.94913 0.89863 0.98059 1.21359 1.22329 0.15585 0.42150 0.42693 1.13226 0.85943 0.93650 0.90610 0.96523 1.23726 1.24795 0.17073 0.43617 0.43340 1.13255 0.85913 0.97888 0.85730 1.30093 1.04115 1.03017 0.43931 0.27081 0.30251 1.13251 0.85922 0.97045 0.85888 1.10066 1.17248 1.10561 0.30298 0.41320 0.38102 1.15914 0.83122 0.82701 0.74612 0.99251 1.05517 1.09160 0.20056 0.34171 0.40320 1.17449 0.81406 0.74977 0.53695 0.79459 0.83106 0.90981 0.03240 0.03682 0.15683 1.17429 0.81424 0.72649 0.63379 0.86466 0.87699 0.92497 0.10344 0.12663 0.21398 1.17430 0.81428 0.72775 0.61717 0.86084 0.89415 0.90926 0.12411 0.17298 0.17699 1.17446 0.81422 0.74844 0.60334 0.79244 0.84041 0.93913 0.08491 0.11734 0.17834 1.17448 0.81403 0.75559 0.62417 0.72008 0.91795 0.93330 0.07848 0.17043 0.16059 1.17462 0.81391 0.80531 0.23989 0.84499 0.81699 0.77825 0.06731 0.10543 0.12140 1.17432 0.81412 0.74331 0.65018 0.75263 0.93658 0.92841 0.05903 0.15810 0.15637 1.17446 0.81386 0.77320 0.32299 0.77564 0.87376 0.87714 -0.07735 0.06259 0.08352 1.17433 0.81390 0.75042 0.48970 0.91047 0.86027 0.84184 -0.12311 0.07871 0.11287 1.17430 0.81415 0.74744 0.51898 0.93551 0.85967 0.84850 0.09015 0.14679 0.20235 1.17441 0.81399 0.75723 0.56994 0.93613 0.84603 0.81956 0.14395 0.11064 0.15574 1.17443 0.81410 0.75619 0.53945 0.90720 0.86090 0.82988 -0.01804 0.18120 0.18869 1.17438 0.81417 0.75246 0.53135 0.93068 0.85684 0.82938 0.11554 0.10885 0.13025 1.17455 0.81403 0.79026 0.23458 0.84526 0.83011 0.80482 0.05388 0.15285 0.15535 0.51764 0.22377 0.51377 0.25551 0.51097 0.24801 0.51192 0.24910 0.51437 0.26013 0.51640 0.25706 0.51544 0.27956 0.51478 0.24945 0.50768 0.22522 0.50646 0.24707 0.50594 0.24284 0.51694 0.24106 0.50650 0.20559 0.51556 0.25490 0.51504 0.25080 0.49037 0.18719 0.47184 0.11750 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269756 -0.261203 -0.325048 -0.212735 -0.297006 -0.648250 -0.036769 -0.459477 -0.471835 -0.293022 -0.349089 0.231877 -0.373053 0.320190 0.090601 -0.337845 -0.327621 -0.233999 -0.243893 0.144290 0.258592 0.230716 0.241013 0.238986 0.225497 0.226549 0.204995 0.235768 0.267100 0.246475 0.251219 0.241997 0.287919 0.229537 0.234167 0.322446 0.410668 0.00000 2.59165895e+00 2.05144541e+00 1.59193953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5873 5.2143 4.0463 9.3249 -118.4372 -119.1924 -117.2639 -3.7932 -7.7355 -1.3791 -0.1394 -0.8945 1.0339 -3.7932 -7.7355 -1.3791 178.0288 43.8019 -37.2152 -10.2641 148.6441 67.9902 4.9578 21.7319 -3.1275 -15.5061 -10345.8275 -1047.8179 -772.8497 -171.0466 -90.7669 -18.4900 -232.4458 143.3096 -259.9045 -2163.6815 -2091.4063 -271.8614 -219.5336 10.7264 -44.2008 0 -973.3535075 4.297E-9 2.001E-5 -0.103632,-0.6650735,0.7687055,-2.8201486,-5.7511636,-1.0252929 C01 [X(C14H17N1O5)] 2.591659 2.0514454 1.5919395 @ 0.000026217 -0.000037377 -0.000006093 -0.000059425 0.000003952 0.000007167 0.000013828 0.000062512 0.000031137 -0.000018468 0.000006553 -0.000017809 0.000004797 0.000000275 -0.000010286 -0.000010049 0.000004420 -0.000014378 -0.000059361 0.000050043 0.000035894 -0.000012753 -0.000015080 -0.000004800 0.000008513 -0.000009674 -0.000013260 0.000025105 0.000026375 0.000016973 0.000052967 -0.000017723 -0.000046699 0.000060062 0.000005917 0.000027179 -0.000064800 -0.000040361 -0.000011813 0.000047055 -0.000041649 -0.000020643 -0.000001631 0.000002623 -0.000010555 -0.000021720 0.000006316 0.000002680 -0.000006790 0.000009315 -0.000002936 0.000015738 -0.000000476 -0.000001249 -0.000007707 -0.000006675 -0.000007450 0.000011224 -0.000004296 0.000020805 0.000000994 0.000003324 -0.000001931 -0.000005012 -0.000002738 0.000004410 0.000003054 -0.000004497 0.000004909 0.000004903 -0.000002142 0.000007369 0.000001979 -0.000007183 0.000003272 -0.000002350 -0.000001261 0.000004119 -0.000003570 0.000002277 0.000004979 -0.000008017 -0.000002353 0.000006178 -0.000002383 0.000001526 0.000001528 0.000002400 0.000006449 -0.000007958 0.000001625 0.000004666 -0.000004962 0.000005426 -0.000009183 0.000002692 0.000000543 0.000004561 -0.000000950 -0.000002900 -0.000002709 0.000000517 0.000001367 -0.000001530 0.000002832 0.000000391 0.000011243 -0.000006658 -0.000001252 -0.000005438 0.000005792 262.15349999999984 AuxInfo=1/0/N:19,18,9,8,17,16,10,11,13,7,15,14,12,20,6,4,5,1,3,2/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOOO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s9;s2s7;s2s4;s3s12;s3;s14;s14;s15;s16;s17s18;s5s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216212 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:19,18,9,8,17,16,10,11,13,7,15,14,12,20,6,4,5,1,3,2/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOOO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s9;s2s7;s2s4;s3s12;s3;s14;s14;s15;s16;s17s18;s5s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23958.inp" -scrdir="/scratch/" chk=000216212-Freq.chk nprocshared=4 mem=3GB #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 000216212 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000378 0.000074 0.090213 0.028139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.623836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.2783743015 234 548 234 74 74 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 0 262.15349999999984 AuxInfo=1/0/N:19,18,9,8,17,16,10,11,13,7,15,14,12,20,6,4,5,1,3,2/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOOO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s9;s2s7;s2s4;s3s12;s3;s14;s14;s15;s16;s17s18;s5s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758838 0.000000 6.800812 3.600612 0.000000 4.452147 2.342914 2.695630 0.000000 10.163526 7.632812 4.230087 5.853005 0.000000 7.888846 5.563497 2.662135 3.587481 2.316754 0.000000 1.488742 2.498570 5.519382 3.468340 9.102204 6.891948 0.000000 2.430030 3.104975 6.172026 4.631753 9.968826 7.883948 1.547363 0.000000 2.417087 4.145401 7.520955 5.781798 11.362192 9.212364 2.428904 1.551843 0.000000 1.489471 4.661857 7.928098 5.778567 11.471983 9.231756 2.419867 2.405890 1.541268 0.000000 2.411830 1.498644 4.843410 2.811444 8.596476 6.378245 1.540375 2.593493 3.262367 3.420129 0.000000 4.518694 1.390299 2.379924 1.246184 6.262200 4.173253 3.285269 4.121728 5.323116 5.645198 2.465199 0.000000 5.897557 2.368491 1.448790 2.477722 5.678642 3.980332 4.544905 5.030753 6.315139 6.884651 3.778999 1.527821 0.000000 8.153128 4.822986 1.410759 4.102106 3.755812 3.023390 6.821887 7.322083 8.700683 9.220575 6.161777 3.725002 2.474325 0.000000 9.103583 6.009710 2.411330 4.837663 2.423907 2.488493 7.845029 8.468676 9.874460 10.264554 7.237585 4.773327 3.751223 1.426328 0.000000 8.733726 5.185851 2.475048 5.062867 4.898567 4.435826 7.326563 7.570779 8.911173 9.643172 6.646080 4.382442 2.888346 1.414820 2.476213 0.000000 10.446581 7.241622 3.699355 6.233903 2.782571 3.739273 9.145705 9.660349 11.081053 11.559657 8.539865 6.078747 4.904342 2.430740 1.416756 2.815748 0.000000 10.132470 6.589290 3.751611 6.412214 5.067722 5.228676 8.714563 8.898940 10.247450 11.021504 8.055422 5.787231 4.299907 2.443592 2.853717 1.411879 2.437504 0.000000 10.918533 7.502173 4.231379 6.914216 4.191240 4.952662 9.541146 9.864318 11.261819 11.913187 8.909162 6.514698 5.138874 2.821517 2.470863 2.447998 1.409543 1.412400 0.000000 9.030734 6.372491 2.959756 4.684992 1.274801 1.377365 7.921776 8.761421 10.147288 10.312553 7.379542 5.010810 4.407411 2.632312 1.520223 3.912754 2.490245 4.369452 3.815958 0.000000 2.109470 2.759385 5.075864 3.013930 8.363399 6.174989 1.105099 2.222783 3.355223 3.192427 2.175179 3.079694 4.334118 6.379831 7.275660 7.024808 8.592953 8.387798 9.093876 7.232675 0.000000 2.943628 3.871416 6.495691 5.077586 10.082321 8.070850 2.186745 1.104786 2.194063 2.819576 3.491151 4.663587 5.484055 7.588233 8.663944 7.857254 9.823991 9.134539 10.046628 8.921376 2.401190 0.000000 3.352019 2.707851 5.700782 4.591646 9.687407 7.705146 2.210766 1.103282 2.229843 3.385274 2.705116 3.812781 4.441522 6.737825 7.978731 6.815452 9.092065 8.110329 9.164594 8.449671 2.812798 1.789657 0.000000 3.367936 5.067042 8.336943 6.753598 12.190466 10.094271 3.400048 2.222381 1.102845 2.211926 4.322321 6.241536 7.114124 9.448747 10.645005 9.565585 11.801408 10.855020 11.910118 10.979196 4.201027 2.459464 2.750477 0.000000 2.877790 4.010606 7.553492 5.883927 11.530894 9.382172 2.854935 2.200909 1.105132 2.191295 3.152410 5.318835 6.260310 8.713069 9.944769 8.846717 11.133129 10.181713 11.253413 10.288854 3.918620 3.094558 2.476791 1.787936 0.000000 2.099440 5.288942 8.663167 6.412891 12.205022 9.928623 3.261174 3.371771 2.231573 1.102816 3.931925 6.316360 7.600772 9.979642 11.026982 10.406338 12.339676 11.797851 12.701202 11.046823 4.094417 3.894333 4.240118 2.791523 2.454109 0.000000 2.123486 5.432983 8.477796 6.346143 11.849727 9.642402 3.014983 2.864858 2.201910 1.108336 4.275789 6.297345 7.517263 9.753949 10.740252 10.211817 12.029097 11.568238 12.416414 10.730993 3.500131 2.849103 3.929236 2.453729 3.093077 1.804050 0.000000 2.724961 2.067747 5.591794 3.776966 9.473851 7.294753 2.197533 2.799010 3.009745 3.357769 1.101010 3.275063 4.395360 6.837773 7.993540 7.165539 9.245574 8.553660 9.505025 8.240673 3.101255 3.858847 2.797307 4.049893 2.540862 3.648863 4.371944 0.000000 2.621168 2.135819 4.864470 2.465506 8.274624 5.996874 2.180083 3.533953 4.100375 3.893946 1.102625 2.578530 4.044966 6.242503 7.169269 6.913435 8.526516 8.318427 9.041676 7.112706 2.506701 4.329671 3.775062 5.191636 4.004766 4.259440 4.708815 1.813472 0.000000 5.979363 2.614948 2.125763 3.186206 6.190140 4.647964 4.525578 4.690552 6.060740 6.797978 4.045627 2.164818 1.108294 2.812446 4.141471 2.882811 5.149858 4.230574 5.202548 4.949722 4.311055 5.008767 3.983991 6.727390 6.092080 7.607881 7.348465 4.628133 4.547077 0.000000 6.362860 2.629159 2.124956 3.170913 6.171515 4.624426 5.070564 5.491737 6.616997 7.280263 4.051996 2.164068 1.108417 2.805357 4.127415 2.883883 5.136932 4.228677 5.194525 4.930625 5.064489 6.092953 4.795566 7.422967 6.377837 7.891968 8.025826 4.425108 4.328970 1.798585 0.000000 8.244729 4.620313 2.743825 4.989476 5.886334 5.124511 6.816403 6.909026 8.184157 9.036911 6.116505 4.085235 2.565074 2.189151 3.470402 1.094224 3.909920 2.169525 3.434647 4.815530 6.652902 7.254929 6.063029 8.795518 8.058152 9.781870 9.646331 6.518778 6.523119 2.358741 2.371600 0.000000 11.204422 8.142106 4.548650 6.917616 2.345694 3.965830 9.952396 10.542502 11.975459 12.371485 9.376032 6.912393 5.849801 3.406230 2.139494 3.910417 1.095287 3.444299 2.194841 2.593695 9.333456 10.670046 10.033005 12.712822 12.061924 13.150585 12.806397 10.127177 9.280400 6.140282 6.124920 5.004641 0.000000 10.698382 7.103114 4.640518 7.223021 6.134552 6.306197 9.256347 9.287684 10.586235 11.481770 8.596793 6.469510 4.945065 3.433647 3.949273 2.170745 3.434745 1.095576 2.182389 5.464734 9.014696 9.532075 8.414209 11.123551 10.472369 12.251604 12.045139 8.995767 8.957989 4.738324 4.740463 2.486530 4.361243 0.000000 11.998997 8.567543 5.325711 8.006495 4.811101 5.894776 10.611297 10.889250 12.287956 12.973655 9.987149 7.603817 6.211158 3.916020 3.457450 3.441377 2.176167 2.180509 1.094517 4.666239 10.162846 11.048553 10.163168 12.906820 12.274168 13.769026 13.467667 10.562909 10.131363 6.229472 6.221534 4.339202 2.538251 2.520245 0.000000 8.101736 6.172991 3.610568 3.997097 2.515552 1.019364 7.248667 8.354383 9.636194 9.499219 6.802555 4.802043 4.843899 4.041971 3.406388 5.453293 4.538220 6.207030 5.830302 2.051714 6.474024 8.510653 8.293605 10.540208 9.849856 10.161443 9.859405 7.754668 6.293772 5.529031 5.503731 6.138643 4.574936 7.292194 6.714090 0.000000 6.967331 4.539348 1.899371 2.607951 3.245191 1.024718 5.929021 6.913489 8.226286 8.289093 5.373575 3.149256 3.066002 2.693065 2.684361 4.073715 4.079173 5.095177 5.101958 2.109148 5.268626 7.156605 6.720135 9.118403 8.370177 8.983899 8.743287 6.283316 5.040119 3.790063 3.766554 4.577322 4.539447 6.120222 6.129862 1.778243 0.000000 C14H17NO5 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 0 262.15349999999984 AuxInfo=1/0/N:19,18,9,8,17,16,10,11,13,7,15,14,12,20,6,4,5,1,3,2/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOOO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s1s9;s2s7;s2s4;s3s12;s3;s14;s14;s15;s16;s17s18;s5s6s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8212884 0.1161928 0.1050896 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= 61197 LenC2= 9673 LenP2D= 30481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.82D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 219 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.970016989257 -972.252245631931 0.717771357326 -972.805722974950 -0.553477343019 -970.322003003290 2.483719971660 -973.217315292669 -2.895312289379 -973.273816943379 -0.056501650709 -973.348138201351 -0.074321257972 -973.352524332847 -0.004386131496 -973.353259119899 -0.000734787052 -973.353371942808 -0.000112822909 -973.353387007379 -0.000015064571 -973.353466468104 -0.000079460726 -973.353459528802 0.000006939303 -973.353467388180 -0.000007859378 -973.353467557476 -0.000000169296 -973.353467610400 -0.000000052924 -973.353467620550 -0.000000010150 -973.353467621107 -0.000000000558 -973.353467621226 -0.000000000118 -973.353467621226 0.000000000000 -973.353467621 20 9.687819245623e+02 -5.233514634625e+03 1.812100868140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501135. 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= 27495 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= 1.18D-14 1.00D-09 XBig12= 3.55D+02 6.27D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.71D+02 2.98D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.51D-01 6.05D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.27D-04 2.17D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.52D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.47D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.00D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.354 -4.180 183.047 -11.067 -2.101 100.000 384.789 7.767 365.527 -32.793 -10.831 158.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2454.100S 2017-11-22T21:27:17.000+01:00 -18.83279 -18.82090 -18.79000 -18.77131 -18.71309 -13.99614 -10.05838 -9.99766 -9.99232 -9.98589 -9.96988 -9.96679 -9.95279 -9.92332 -9.92149 -9.92115 -9.91875 -9.91819 -9.90948 -9.90894 -1.03648 -0.99985 -0.95982 -0.94237 -0.92520 -0.80528 -0.78833 -0.74126 -0.72614 -0.70844 -0.69382 -0.67167 -0.63793 -0.58213 -0.56980 -0.55235 -0.54487 -0.52993 -0.51122 -0.50242 -0.48365 -0.47300 -0.46924 -0.45829 -0.45170 -0.44826 -0.43078 -0.42273 -0.40955 -0.40504 -0.40281 -0.38657 -0.38529 -0.37980 -0.36950 -0.36027 -0.34443 -0.33934 -0.33476 -0.33020 -0.32901 -0.31986 -0.31627 -0.31104 -0.29775 -0.29683 -0.28398 -0.27983 -0.25798 -0.23433 -0.21395 -0.21290 -0.20640 -0.18947 -0.07346 -0.06595 -0.03850 0.00311 0.02111 0.03408 0.05880 0.07001 0.07538 0.08323 0.08861 0.09091 0.09573 0.10477 0.10938 0.11392 0.11602 0.12218 0.12961 0.12983 0.13910 0.14927 0.15433 0.15976 0.16795 0.17774 0.18114 0.18202 0.18721 0.19499 0.20279 0.21068 0.21533 0.21894 0.22607 0.23257 0.23916 0.24550 0.25192 0.25514 0.26440 0.27056 0.27475 0.27959 0.28431 0.29992 0.30222 0.30676 0.30900 0.31153 0.32619 0.33544 0.34049 0.35098 0.35904 0.36144 0.36516 0.37100 0.38132 0.38532 0.38862 0.39704 0.40246 0.40493 0.41154 0.42161 0.42293 0.43337 0.43699 0.43956 0.44191 0.44967 0.45893 0.47047 0.48551 0.49235 0.50486 0.52210 0.53035 0.54582 0.55344 0.57919 0.58716 0.60573 0.61682 0.63371 0.65037 0.67194 0.69202 0.70564 0.74296 0.76782 0.78208 0.78723 0.79985 0.80771 0.81783 0.83120 0.85287 0.85879 0.87174 0.87862 0.89093 0.90351 0.91283 0.93468 0.94205 0.95639 0.96624 0.97175 0.99024 0.99880 1.02457 1.04505 1.05685 1.06779 1.07349 1.08536 1.09295 1.11641 1.14280 1.15467 1.16051 1.17671 1.19141 1.21190 1.22473 1.23357 1.28812 1.29406 1.33664 1.36000 1.37299 1.39493 1.47172 1.65389 1.70601 1.71524 1.75070 1.78575 22.25841 22.38095 22.42085 22.49941 22.50191 22.55940 22.56733 22.57610 22.58338 22.59930 22.64084 22.66019 22.68593 22.77250 31.49473 41.48413 41.50631 41.53435 41.53701 41.57965 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.269769 -0.261147 -0.325077 -0.212689 -0.297026 -0.648284 -0.036979 -0.459156 -0.471992 -0.292927 -0.349180 0.231763 -0.373017 0.320150 0.090663 -0.337730 -0.327638 -0.234034 -0.243902 0.144283 0.258712 0.230657 0.240959 0.238999 0.225511 0.226555 0.204968 0.235790 0.267111 0.246462 0.251222 0.241996 0.287916 0.229540 0.234164 0.322453 0.410671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N C C C C C C C C C C C C C C -0.269769 -0.261147 -0.325077 -0.212689 -0.297026 0.084840 0.221733 0.012459 -0.007482 0.138596 0.153721 0.231763 0.124667 0.320150 0.090663 -0.095734 -0.039722 -0.004493 -0.009738 0.144283 0.00000 -2.55613006e+00 -2.63020412e+00 8.92428252e-02 2.40353503e+02 -4.18017443e+00 1.83047387e+02 -1.10665481e+01 -2.10056412e+00 9.99998473e+01 -21.5091 -4.4305 0.0001 0.0003 0.0004 2.9922 8.9091 17.1544 20.8397 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 -15.6868 16.7351 20.5078 46.3974 51.7398 59.6397 82.5087 89.7181 113.1760 139.9321 184.1310 185.6459 221.0826 247.0685 258.0121 280.9637 288.0915 369.0653 383.0272 408.7022 427.1838 470.4375 516.9545 550.0426 565.1394 572.3054 586.6875 595.2407 613.6356 661.3991 680.7500 691.7811 722.9892 748.8043 759.4223 774.7800 801.4757 817.7685 830.6258 859.4932 864.0555 868.0359 889.8423 916.1309 931.4404 963.4460 990.1131 996.1328 1004.4405 1006.3468 1026.9137 1029.0083 1040.8828 1075.5834 1085.6140 1087.8422 1129.8483 1139.2326 1148.7150 1150.4148 1171.8198 1173.7748 1191.6593 1218.2449 1220.2855 1237.9977 1269.5606 1270.9352 1300.5254 1312.9684 1330.8244 1340.5442 1351.5196 1359.6565 1371.1128 1388.5105 1435.5966 1447.9468 1451.8764 1465.5021 1472.4957 1476.0432 1490.1432 1558.7501 1590.3679 1606.3468 1623.3381 1666.7995 2971.0090 2982.5387 3013.8610 3014.6942 3029.8206 3034.2230 3046.6800 3073.2457 3080.7684 3094.8768 3127.9569 3134.3264 3148.4760 3158.7663 3171.6315 3448.8728 3637.7857 3.1790 5.3921 5.4348 6.8571 5.6058 5.9232 4.9553 5.6235 3.1944 3.6535 7.3485 3.2937 3.3161 4.4093 3.2704 5.5049 4.3845 4.9188 6.1066 2.1507 3.1895 5.8108 3.2069 4.6070 3.7447 5.4917 1.9831 5.0656 1.4257 4.6112 5.1244 2.7677 5.0176 1.0893 2.0866 2.0192 5.5693 2.3038 2.9983 2.3008 1.4558 5.7523 1.7448 2.6211 5.5125 1.3512 1.5072 2.5638 1.4124 1.7115 4.1304 4.8946 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