Gaussian 09 GINC-KIMIK2069 CBGUSER 000221663 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14691.inp" -scrdir="/scratch/" chk=000221663.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 000221663 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 4 6 5 6 14 15 5 7 16 8 17 9 18 19 20 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 30 31 1.458 1.4387 1.4528 1.4374 1.3767 1.4479 1.5554 1.517 1.1097 1.5181 1.1102 1.5082 1.1073 1.0988 1.0995 1.0943 1.0983 1.0944 1.0998 1.4061 1.398 1.3888 1.0935 1.3984 1.0929 1.4118 1.087 1.4005 1.0836 1.0979 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 14 1 1 1 5 5 7 2 2 2 4 4 8 1 1 1 2 2 9 4 4 4 19 19 20 5 5 5 22 22 23 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 3 3 12 3 3 3 29 29 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 6 15 5 7 16 7 16 16 4 8 17 8 17 17 2 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 109.6145 109.1099 117.9723 104.7465 106.5042 105.4601 113.9328 113.0311 112.2584 104.1086 109.7571 102.9497 113.3966 113.5743 112.1342 105.3226 111.1671 107.067 111.9386 106.5285 114.2679 111.5434 110.5218 111.9762 106.103 108.4272 108.0293 110.634 112.0164 111.6262 107.9038 106.2558 108.1575 119.9011 119.9145 120.1714 120.3759 119.1586 120.4642 120.636 119.3942 119.9676 118.5514 121.8856 119.563 118.2889 119.9649 121.7462 112.5219 125.5028 121.975 101.7751 110.3301 110.3406 111.0099 110.9792 111.965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 15 15 14 14 14 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 1 1 2 2 18 18 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 14 14 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 7 16 2 9 18 4 8 17 1 9 18 12 13 29 30 31 2 8 17 2 8 17 2 8 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 3 13 3 13 3 12 3 12 9.9218 130.9525 -109.586 -23.0679 98.3654 -136.1896 -21.2953 100.3953 -140.0417 27.8215 -93.1082 141.3205 179.2863 -0.9288 -179.5394 62.5689 -61.6786 6.7714 -112.472 117.981 -109.2187 131.5379 1.9909 121.0652 1.8218 -127.7252 -61.9346 55.852 176.3444 53.0236 170.8102 -68.6974 -176.8749 -59.0883 61.4041 56.883 177.3202 -61.2195 172.8348 -66.7279 54.7324 -56.8924 63.5448 -174.9949 28.8978 -152.4102 146.379 -34.9289 -92.4214 86.2707 178.3557 -2.0609 -0.3329 179.2504 -178.3436 2.1892 0.3449 -179.1223 0.0289 -179.8893 -179.549 0.5328 -0.0511 179.8688 179.4131 -0.667 -179.9348 0.2717 -0.0146 -179.8081 179.974 -0.2603 0.0556 179.8213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6869 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00281 0.00453 0.00534 0.01060 0.01403 0.01532 0.01992 0.02001 0.02026 0.02084 0.02092 0.02103 0.02131 0.02152 0.02251 0.03883 0.04218 0.04693 0.04922 0.05562 0.05678 0.05710 0.05753 0.06490 0.07253 0.08068 0.08509 0.09719 0.09925 0.10594 0.13239 0.14749 0.15634 0.15770 0.15941 0.15982 0.16003 0.16004 0.16007 0.16011 0.16017 0.16036 0.16046 0.16165 0.16510 0.16817 0.19430 0.21952 0.22622 0.23180 0.23855 0.24367 0.25449 0.25941 0.28496 0.30546 0.30979 0.31379 0.32594 0.32743 0.32930 0.33571 0.33699 0.33798 0.33868 0.33920 0.33952 0.34298 0.34320 0.34395 0.34435 0.34487 0.34631 0.34955 0.35167 0.35391 0.35786 0.36552 0.39539 0.41223 0.42165 0.44872 0.45234 0.45926 0.47859 0.51228 RFO step: Lambda=-5.20485453D-08. 1 2 0.00129769 0.00000079 0.00000490 0.00000486 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 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 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 2.81391 2.77193 2.83006 2.79450 2.65403 2.76682 2.93905 2.88124 2.09948 2.89131 2.09465 2.88743 2.08724 2.08642 2.08482 2.08882 2.08516 2.09116 2.08661 2.68362 2.66860 2.65667 2.06982 2.67237 2.06917 2.68035 2.06799 2.67744 2.06780 2.07857 2.09320 2.09306 1.81847 1.87371 2.05011 1.79579 1.89295 1.89760 2.01497 1.91079 1.94324 1.82366 1.92008 1.86135 2.00265 1.91445 1.93364 1.85163 1.96087 1.85325 1.94602 1.88329 1.96225 1.92638 1.93052 1.92893 1.89179 1.89832 1.88686 1.92908 1.92685 1.93167 1.88504 1.89195 1.89809 2.09193 2.11482 2.07544 2.10700 2.08054 2.09549 2.11293 2.07343 2.09677 2.09181 2.12160 2.06977 2.08309 2.08461 2.11548 2.01176 2.17537 2.09606 1.83523 1.94424 1.94384 1.91391 1.91411 1.91113 0.66591 2.80849 -1.35915 -0.63565 1.49493 -2.63646 0.07562 2.23381 -1.95131 0.33996 -1.80006 2.32013 3.13597 -0.00672 -3.14008 1.07116 -1.06811 -0.45240 -2.55639 1.53727 -2.51093 1.66827 -0.52126 1.56319 -0.54080 -2.73033 -1.01025 1.08327 -3.11090 0.99325 3.08677 -1.10741 -3.09743 -1.00391 1.08510 1.02485 3.10935 -1.07138 3.07480 -1.12389 0.97856 -1.02890 1.05559 -3.12514 0.66491 -2.52495 2.74095 -0.44891 -1.42455 1.66878 3.10441 -0.05598 0.00999 3.13279 -3.10117 0.05188 -0.00739 -3.13754 -0.00790 3.13262 -3.13054 0.00998 0.00272 -3.13907 3.13271 -0.00908 -3.13956 0.00308 0.00308 -3.13747 -3.14093 -0.00049 0.00086 3.14130 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00032 0.00002 -0.00027 0.00007 0.00002 -0.00010 0.00004 0.00006 -0.00003 0.00001 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00006 -0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00007 0.00005 0.00007 -0.00012 0.00016 0.00003 0.00004 -0.00015 -0.00007 -0.00015 0.00018 0.00008 -0.00002 -0.00001 0.00005 -0.00015 -0.00014 -0.00007 0.00017 0.00015 0.00008 -0.00011 0.00007 -0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00004 -0.00001 0.00002 0.00004 -0.00005 0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00007 -0.00008 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00003 -0.00004 -0.00016 -0.00015 -0.00031 0.00041 0.00026 0.00025 0.00036 0.00033 0.00034 -0.00048 -0.00029 -0.00055 -0.00011 -0.00012 -0.00005 -0.00008 -0.00006 -0.00018 0.00002 -0.00002 -0.00009 0.00010 0.00006 0.00006 0.00025 0.00021 -0.00162 -0.00170 -0.00173 -0.00160 -0.00168 -0.00171 -0.00165 -0.00173 -0.00176 -0.00056 -0.00062 -0.00059 -0.00071 -0.00077 -0.00074 -0.00068 -0.00074 -0.00071 -0.00072 -0.00058 -0.00081 -0.00067 -0.00053 -0.00039 0.00005 0.00008 -0.00009 -0.00005 -0.00001 0.00012 0.00013 0.00026 0.00004 -0.00003 0.00000 -0.00006 -0.00012 -0.00008 -0.00025 -0.00021 -0.00003 -0.00003 0.00003 0.00004 0.00008 0.00007 0.00004 0.00003 0.00011 -0.00006 0.00001 0.00006 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00008 0.00010 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00015 0.00012 0.00006 -0.00017 0.00004 0.00003 0.00006 -0.00002 0.00004 -0.00006 -0.00019 0.00015 0.00020 -0.00017 0.00006 -0.00006 0.00002 0.00007 -0.00006 0.00009 -0.00006 0.00010 -0.00019 -0.00005 0.00002 0.00008 0.00004 -0.00021 0.00010 -0.00001 0.00008 -0.00003 0.00007 0.00011 -0.00013 0.00001 0.00000 -0.00005 0.00005 -0.00003 -0.00002 0.00005 0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00004 -0.00005 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00024 0.00024 0.00033 0.00038 0.00028 0.00027 0.00096 0.00106 0.00112 -0.00086 -0.00082 -0.00077 0.00001 -0.00001 0.00016 0.00019 0.00019 -0.00068 -0.00051 -0.00061 -0.00065 -0.00048 -0.00058 -0.00073 -0.00056 -0.00067 -0.00014 -0.00017 -0.00027 -0.00029 -0.00032 -0.00042 -0.00023 -0.00026 -0.00036 -0.00009 -0.00005 0.00009 -0.00017 -0.00014 0.00000 -0.00019 -0.00016 -0.00001 -0.00011 -0.00033 -0.00021 -0.00043 -0.00018 -0.00040 -0.00029 -0.00033 -0.00007 -0.00011 0.00024 0.00026 0.00003 0.00005 0.00000 0.00007 0.00005 0.00011 0.00009 -0.00001 0.00006 -0.00003 0.00010 0.00011 0.00003 0.00005 -0.00014 -0.00016 -0.00004 -0.00006 -0.00002 0.00025 0.00004 -0.00022 0.00006 0.00004 -0.00012 0.00005 0.00002 -0.00005 0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00006 0.00000 0.00000 0.00001 0.00002 0.00014 0.00023 0.00011 -0.00008 -0.00009 0.00019 0.00008 0.00002 -0.00011 -0.00011 -0.00036 0.00032 0.00028 -0.00020 0.00006 0.00000 -0.00013 -0.00007 -0.00013 0.00026 0.00009 0.00018 -0.00030 0.00002 -0.00003 0.00009 0.00003 -0.00019 0.00007 0.00003 0.00004 -0.00004 0.00009 0.00014 -0.00018 0.00003 -0.00003 -0.00007 0.00010 -0.00003 0.00005 -0.00002 0.00005 0.00000 -0.00005 0.00002 -0.00007 0.00005 -0.00004 0.00009 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00009 0.00009 0.00002 0.00078 0.00054 0.00052 0.00132 0.00139 0.00146 -0.00135 -0.00111 -0.00132 -0.00010 -0.00013 0.00011 0.00011 0.00012 -0.00086 -0.00050 -0.00063 -0.00074 -0.00038 -0.00051 -0.00068 -0.00031 -0.00045 -0.00176 -0.00188 -0.00201 -0.00188 -0.00199 -0.00213 -0.00188 -0.00199 -0.00212 -0.00066 -0.00068 -0.00051 -0.00088 -0.00090 -0.00073 -0.00087 -0.00090 -0.00072 -0.00084 -0.00091 -0.00102 -0.00109 -0.00071 -0.00079 -0.00024 -0.00025 -0.00016 -0.00017 0.00023 0.00038 0.00016 0.00031 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00009 -0.00019 -0.00025 0.00006 0.00008 0.00006 0.00008 -0.00006 -0.00009 0.00000 -0.00003 2.81389 2.77218 2.83010 2.79428 2.65409 2.76686 2.93894 2.88129 2.09950 2.89126 2.09468 2.88741 2.08728 2.08644 2.08484 2.08881 2.08517 2.09115 2.08663 2.68358 2.66864 2.65668 2.06982 2.67237 2.06917 2.68034 2.06801 2.67750 2.06780 2.07857 2.09321 2.09308 1.81860 1.87394 2.05022 1.79571 1.89287 1.89778 2.01505 1.91081 1.94314 1.82354 1.91973 1.86167 2.00293 1.91425 1.93370 1.85163 1.96074 1.85318 1.94589 1.88355 1.96234 1.92656 1.93022 1.92895 1.89176 1.89842 1.88689 1.92889 1.92691 1.93171 1.88508 1.89191 1.89818 2.09208 2.11464 2.07548 2.10697 2.08047 2.09559 2.11290 2.07348 2.09675 2.09187 2.12160 2.06971 2.08311 2.08454 2.11553 2.01172 2.17546 2.09601 1.83526 1.94425 1.94384 1.91388 1.91411 1.91112 0.66600 2.80858 -1.35912 -0.63487 1.49547 -2.63594 0.07694 2.23520 -1.94985 0.33861 -1.80116 2.31882 3.13587 -0.00684 -3.13998 1.07127 -1.06799 -0.45326 -2.55688 1.53664 -2.51167 1.66790 -0.52177 1.56251 -0.54111 -2.73078 -1.01201 1.08139 -3.11291 0.99137 3.08478 -1.10953 -3.09931 -1.00590 1.08298 1.02420 3.10866 -1.07189 3.07392 -1.12479 0.97784 -1.02978 1.05469 -3.12586 0.66407 -2.52586 2.73993 -0.45000 -1.42526 1.66799 3.10417 -0.05623 0.00983 3.13262 -3.10094 0.05226 -0.00723 -3.13723 -0.00786 3.13266 -3.13049 0.01004 0.00268 -3.13916 3.13252 -0.00932 -3.13949 0.00316 0.00314 -3.13739 -3.14100 -0.00057 0.00085 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.006256 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566919e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 4 6 5 6 14 15 5 7 16 8 17 9 18 19 20 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 30 31 1.4891 1.4668 1.4976 1.4788 1.4045 1.4641 1.5553 1.5247 1.111 1.53 1.1084 1.528 1.1045 1.1041 1.1032 1.1054 1.1034 1.1066 1.1042 1.4201 1.4122 1.4059 1.0953 1.4142 1.095 1.4184 1.0943 1.4168 1.0942 1.0999 1.1077 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 14 1 1 1 5 5 7 2 2 2 4 4 8 1 1 1 2 2 9 4 4 4 19 19 20 5 5 5 22 22 23 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 3 3 12 3 3 3 29 29 30 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 6 15 5 7 16 7 16 16 4 8 17 8 17 17 2 9 18 9 18 18 19 20 21 20 21 21 22 23 24 23 24 24 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 12 13 13 29 30 31 30 31 31 104.1905 107.3558 117.4629 102.8914 108.4582 108.7243 115.4493 109.4804 111.3397 104.4878 110.0126 106.6475 114.7434 109.6897 110.7893 106.0905 112.3496 106.1836 111.499 107.9044 112.4285 110.3734 110.6104 110.5194 108.3916 108.7659 108.1089 110.5283 110.4001 110.6768 108.0049 108.401 108.7525 119.8589 121.1704 118.9142 120.7221 119.2063 120.0628 121.0618 118.7989 120.1361 119.8521 121.5589 118.5889 119.3524 119.4393 121.2083 115.2651 124.6397 120.0952 105.1509 111.397 111.3738 109.6588 109.6703 109.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 15 15 14 14 14 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 1 1 2 2 18 18 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 14 14 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 7 16 2 9 18 4 8 17 1 9 18 12 13 29 30 31 2 8 17 2 8 17 2 8 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 3 13 3 13 3 12 3 38.1541 160.9144 -77.8734 -36.42 85.6533 -151.0579 4.3325 127.9877 -111.8019 19.4783 -103.1357 132.9338 179.6779 -0.3849 -179.9135 61.3729 -61.1982 -25.9206 -146.4702 88.0791 -143.8654 95.585 -29.8657 89.5641 -30.9854 -156.4362 -57.8831 62.0669 -178.2415 56.9088 176.8588 -63.4497 -177.4697 -57.5197 62.1718 58.7198 178.1524 -61.3857 176.173 -64.3944 56.0674 -58.9518 60.4808 -179.0574 38.0964 -144.6689 157.0447 -25.7206 -81.6205 95.6142 177.8695 -3.2074 0.5725 179.4956 -177.6837 2.9722 -0.4234 -179.7675 -0.4526 179.4859 -179.3665 0.572 0.1557 -179.8555 179.4911 -0.5201 -179.8834 0.1763 0.1762 -179.764 -179.9623 -0.028 0.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286681 0.000000 6.297819 6.369696 0.000000 1.458006 2.373050 6.904814 0.000000 2.387333 1.452803 6.855005 1.555350 0.000000 1.438692 1.437404 5.652408 2.367259 2.354587 0.000000 2.384102 3.401364 8.363666 1.517049 2.575833 3.487456 0.000000 3.439214 2.430257 6.289543 2.568808 1.518056 3.243887 3.757480 0.000000 2.431342 2.441437 4.145314 3.246632 3.191053 1.508178 4.618126 3.429307 0.000000 2.804958 3.675846 3.603172 3.713035 4.131445 2.523130 5.022147 4.271472 1.406137 0.000000 3.684441 2.849163 3.705108 4.243912 3.710080 2.516373 5.663187 3.556136 1.398034 2.430581 0.000000 4.173526 4.813623 2.318919 4.944422 5.243807 3.802280 6.306860 5.061222 2.425038 1.388759 2.811057 0.000000 4.824666 4.218698 2.469057 5.367859 4.923894 3.807414 6.843016 4.474367 2.429487 2.817369 1.398378 2.459409 0.000000 4.995621 5.009891 1.376702 5.637872 5.557027 4.282571 7.097968 5.130395 2.774691 2.407475 2.402755 1.411784 1.400525 0.000000 7.374144 7.062225 1.447900 7.897340 7.604720 6.553117 9.394061 6.891448 5.070271 4.823644 4.268100 3.662406 2.872588 2.421083 0.000000 2.054183 3.163160 6.520734 1.109656 2.236270 2.992533 2.192730 2.619127 3.410071 3.543932 4.398046 4.600867 5.301916 5.366652 7.568752 0.000000 3.160535 2.016457 7.907994 2.243408 1.110210 3.160145 2.641019 2.192503 4.187601 5.194141 4.613014 6.333657 5.870069 6.604279 8.590922 3.044968 0.000000 2.056953 2.048870 6.174607 3.190843 3.201666 1.107304 3.992353 4.244646 2.207597 3.115616 3.067002 4.358153 4.332514 4.829670 7.046708 3.941504 3.775681 0.000000 2.665577 3.298623 8.849605 2.175524 2.797806 3.511827 1.098767 4.204344 4.866442 5.456081 5.850689 6.804372 7.137706 7.527218 9.827339 3.110422 2.571895 3.749143 0.000000 2.601051 4.195168 8.564803 2.163253 3.519883 3.937887 1.099453 4.627522 4.978749 5.110602 6.178670 6.382681 7.284178 7.350623 9.708490 2.534529 3.718508 4.344311 1.756765 0.000000 3.360781 4.044591 9.000984 2.177511 2.922938 4.375207 1.094339 3.849324 5.415810 5.833924 6.346262 7.043135 7.486457 7.772278 9.982699 2.568033 2.756731 4.967772 1.779056 1.775148 0.000000 4.245026 2.670583 6.485308 3.517062 2.164682 3.734443 4.626600 1.098300 3.853850 4.882821 3.597080 5.561315 4.468062 5.365285 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-0.22758 -0.11801 -0.49077 -0.60032 0.37571 0.73350 -1.25163 0.19387 -0.19927 0.03553 -0.14010 0.13165 -0.03185 0.01716 0.32477 -0.20066 0.12659 0.87495 -0.19711 -1.64440 0.23748 -0.37975 -0.66542 0.75277 -0.05047 -0.16246 0.16195 -0.15995 -0.14714 -0.23641 -0.01019 -0.04860 0.00304 -0.01381 0.19224 -0.13929 0.13827 -0.14869 0.36981 -0.19973 -0.00572 -0.00326 -0.17349 0.04052 -0.00108 -0.00020 -0.02256 0.00102 -0.00400 -0.00489 0.01999 0.00986 -0.01413 -0.02443 0.04335 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13233 0.85938 0.94232 0.90344 1.17663 1.14129 1.12065 0.35153 0.37401 0.26970 1.13233 0.85938 0.94289 0.89745 1.17007 1.14386 1.12627 0.33248 0.32092 0.32951 1.13228 0.85938 0.94359 0.89116 1.04929 1.15141 1.25053 0.23187 0.31697 0.43323 1.17446 0.81405 0.75254 0.52175 0.84543 0.81334 0.89183 0.05901 0.03394 0.11059 1.17446 0.81403 0.75197 0.52957 0.88739 0.90157 0.76296 0.12148 0.05807 0.06820 1.17452 0.81386 0.76339 0.55994 0.86000 0.77054 0.87578 0.05352 0.13305 0.15548 1.17421 0.81428 0.72933 0.68309 0.87835 0.91890 0.93362 0.14261 0.21732 0.23737 1.17421 0.81429 0.72887 0.67817 0.92114 0.89789 0.91545 0.20096 0.17261 0.21408 1.17431 0.81397 0.75557 0.37745 0.89067 0.88666 0.85017 -0.04883 -0.08030 0.03616 1.17437 0.81402 0.75263 0.54099 0.90602 0.89199 0.82746 0.05968 0.21372 0.17061 1.17436 0.81398 0.74986 0.56179 0.90379 0.88509 0.83762 0.06941 0.14292 0.22714 1.17432 0.81407 0.74957 0.53726 0.91367 0.87388 0.85449 0.09070 0.13290 0.21822 1.17427 0.81411 0.74506 0.51230 0.91074 0.89773 0.85331 0.07537 0.19962 0.18665 1.17445 0.81400 0.77996 0.29467 0.77298 0.91500 0.85892 -0.00745 -0.02322 0.09076 1.17432 0.81428 0.75147 0.67994 0.89445 0.80735 0.95092 0.17877 0.10566 0.18357 0.51729 0.25844 0.51625 0.25446 0.51694 0.23747 0.51059 0.25463 0.51071 0.25346 0.51303 0.27776 0.51165 0.26091 0.51305 0.26958 0.51029 0.24389 0.51336 0.21750 0.51409 0.22620 0.51459 0.22857 0.51988 0.23288 0.51429 0.24152 0.51728 0.26085 0.51697 0.25964 0.3754 2.3525 0.7375 2.4938 -77.0963 -86.1737 -90.3572 5.5544 -6.4928 -1.0717 7.4461 -1.6313 -5.8148 5.5544 -6.4928 -1.0717 64.9899 -11.7216 -11.2049 35.4668 32.3201 2.9274 14.8170 -13.1075 -3.9334 -6.6466 -3677.7441 -788.2304 -426.9156 -135.3192 -44.2859 -280.5968 22.0855 -1.9172 38.5000 -749.8273 -759.0265 -188.0731 11.3709 9.1475 -89.4978 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 0 192.12659999999994 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353893 0.000000 6.457286 6.499851 0.000000 1.489057 2.413944 6.783256 0.000000 2.381083 1.497605 7.175994 1.555280 0.000000 1.466841 1.478786 5.765007 2.332341 2.398103 0.000000 2.445321 3.728963 8.076124 1.524685 2.604136 3.665590 0.000000 3.713576 2.480341 7.208208 2.598427 1.530014 3.552462 3.510835 0.000000 2.488136 2.485487 4.238586 3.097411 3.341512 1.527963 4.535660 4.021274 0.000000 2.920109 3.773862 3.685445 3.665500 4.384570 2.551861 4.878738 5.087572 1.420109 0.000000 3.729433 2.863944 3.763180 4.012824 3.832170 2.561737 5.527913 4.055216 1.412164 2.439295 0.000000 4.293394 4.917073 2.384267 4.857578 5.530216 3.849905 6.061768 5.971489 2.456219 1.405851 2.821265 0.000000 4.892534 4.263505 2.498416 5.135759 5.109979 3.865496 6.607898 5.123474 2.460653 2.828628 1.414155 2.456550 0.000000 5.115108 5.114858 1.404453 5.486007 5.835645 4.364665 6.835359 5.988675 2.837399 2.444040 2.443676 1.418380 1.416840 0.000000 7.497661 7.139112 1.464139 7.702040 7.861298 6.643430 9.065315 7.675339 5.141829 4.894659 4.301270 3.724967 2.888125 2.452107 0.000000 2.124555 2.910055 6.020205 1.110996 2.192184 2.713685 2.189018 2.667901 2.895853 3.273395 3.675385 4.246468 4.574497 4.812494 6.931307 0.000000 2.864693 2.102996 8.235723 2.192993 1.108442 3.053562 2.677542 2.184827 4.256382 5.285966 4.801257 6.512185 6.132066 6.875828 8.926586 3.078414 0.000000 2.067539 2.100251 6.242417 3.235399 3.213287 1.104520 4.372020 4.467143 2.200551 3.041242 3.150817 4.318086 4.404366 4.871794 7.125305 3.756678 3.600913 0.000000 2.679305 3.855258 8.841988 2.171582 2.845910 3.870501 1.104087 3.969841 5.017890 5.461090 6.048033 6.748409 7.243821 7.544499 9.832138 3.103826 2.502017 4.344894 0.000000 2.716739 4.497906 8.023689 2.173944 3.549365 4.104423 1.103238 4.436230 4.789538 4.807635 5.912696 5.921256 6.863100 6.863125 9.130898 2.521805 3.730172 4.763539 1.790187 0.000000 3.416324 4.266974 8.551397 2.174390 2.898799 4.472143 1.105357 3.348522 5.232071 5.636611 6.046290 6.711464 7.070222 7.362169 9.449149 2.551117 2.927860 5.271793 1.796118 1.788024 0.000000 4.475925 2.727686 7.703605 3.545397 2.177729 4.061503 4.444178 1.103417 4.572630 5.791904 4.368824 6.643216 5.447030 6.497260 8.011819 3.717407 2.524858 4.827358 4.727384 5.430986 4.279273 0.000000 4.250870 3.445270 7.949792 2.897004 2.178496 4.404695 3.350502 1.106596 4.906236 5.820257 5.041680 6.690651 6.029748 6.785038 8.443567 2.935835 2.534310 5.334498 3.857323 4.274796 2.848105 1.787994 0.000000 3.861143 2.751660 6.267299 2.835951 2.180189 3.558105 3.956357 1.104185 3.583812 4.562926 3.417829 5.243690 4.286203 5.126771 6.682731 2.479437 3.103757 4.571545 4.614456 4.701546 3.844120 1.790517 1.797055 0.000000 2.609076 4.117694 4.555799 3.554547 4.556125 2.740981 4.505110 5.469723 2.175863 1.095303 3.429460 2.172294 3.923870 3.438419 5.859683 3.312324 5.328174 3.099257 5.023824 4.244820 5.373460 6.262583 6.087959 5.094808 0.000000 4.041649 2.493785 4.669080 4.166316 3.562771 2.753175 5.680967 3.629573 2.164006 3.427649 1.094959 3.916145 2.180271 3.439139 4.967764 3.991291 4.437872 3.282460 6.099500 6.247423 6.112765 3.682963 4.697570 3.122968 4.327348 0.000000 4.965720 5.897676 2.560215 5.563417 6.417147 4.737655 6.607309 6.890631 3.456687 2.187320 3.915358 1.094332 3.437673 2.166765 4.021163 4.918053 7.375349 5.145507 7.319691 6.294748 7.268689 7.629130 7.526924 6.160417 2.527353 5.010274 0.000000 5.839288 4.884196 2.790783 5.964149 5.737946 4.732769 7.451310 5.526472 3.444196 3.922743 2.172162 3.455734 1.094231 2.193492 2.586278 5.394423 6.741643 5.244801 8.085513 7.783764 7.823063 5.682601 6.439050 4.648816 5.017948 2.501724 4.348759 0.000000 8.423073 8.198689 2.048263 8.637399 8.883864 7.640118 9.950369 8.688817 6.121677 5.717205 5.367888 4.432268 3.960963 3.329122 1.099932 7.822153 9.958728 8.107601 10.750508 9.939434 10.325886 9.057448 9.412005 7.673827 6.604047 6.064202 4.487485 3.680069 0.000000 7.479395 6.947458 2.134009 7.473083 7.536342 6.646905 8.826085 7.147917 5.194838 5.128670 4.225974 4.097552 2.873348 2.777603 1.107675 6.646380 8.615957 7.257363 9.637925 8.964658 9.089712 7.449891 7.857344 6.107183 6.131457 4.758587 4.522149 2.376482 1.804593 0.000000 7.652803 7.075567 2.133667 7.966844 7.972024 6.630998 9.400633 7.843286 5.193701 5.123338 4.226601 4.093150 2.875588 2.775979 1.107602 7.312680 8.989528 6.981135 10.077544 9.545044 9.838848 8.058314 8.707313 6.917482 6.128387 4.764093 4.517916 2.383805 1.804661 1.809085 0.000000 1.2956054 0.2948912 0.2738186 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6849 LenP2D= 22831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.360330216124 -691.449636621797 -0.089306405673 -691.607399409270 -0.157762787473 -691.612236584733 -0.004837175462 -691.618098475851 -0.005861891118 -691.618718258572 -0.000619782721 -691.618747979873 -0.000029721301 -691.618751255074 -0.000003275201 -691.618752233740 -0.000000978667 -691.618752353776 -0.000000120036 -691.618752449844 -0.000000096068 -691.618752562347 -0.000000112503 -691.618752565226 -0.000000002879 -691.618752565304 -0.000000000079 -691.618752565344 -0.000000000040 -691.618752565342 0.000000000002 -691.618752565 16 6.890131599319e+02 -3.648877473991e+03 1.251218503948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47709429e-01 9.25554289e-01 2.90153407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 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 0.002610474 -0.025751018 -0.001553986 -0.001648091 0.008102470 -0.028550713 0.010708172 -0.001631429 0.006289970 -0.006199546 -0.000461296 0.005322536 -0.004018809 0.006133445 0.005221724 0.002931013 -0.003710250 -0.004773751 -0.005426887 -0.006525519 0.003846074 0.003974069 0.009147698 0.002862598 -0.003839386 -0.002610942 -0.003618003 -0.005232556 -0.010184175 0.002769335 -0.003660342 0.004159375 -0.007812592 -0.001184516 0.001607621 -0.001395355 0.002071653 0.003066584 -0.001169772 0.001808938 -0.009797786 0.008241552 0.007020170 -0.007583361 0.008842442 -0.005490573 0.006406092 0.000664356 0.000131629 -0.001303443 0.008586081 0.003786801 0.000565736 0.000641625 0.000518760 0.002609055 -0.004665660 0.001166236 -0.002290351 0.003105824 -0.004404434 0.004531766 0.004500609 -0.001661800 0.003214671 -0.003034695 -0.005039808 0.001380452 0.006113979 0.001263434 -0.003125221 0.001540237 -0.000964308 -0.000370461 -0.000167474 -0.001238605 0.000454795 -0.000779462 0.003444858 -0.001146474 0.002734692 0.003488419 0.005745611 -0.002189203 0.004102622 0.006626917 -0.002848682 -0.001378165 0.009363574 -0.000390911 0.002360577 0.003375867 -0.008333376 0.028550713 0.006069443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.630832704136 -691.630851127728 -0.000018423591 -691.630850961299 0.000000166428 -691.630851238735 -0.000000277436 -691.630851252467 -0.000000013732 -691.630851254644 -0.000000002178 -691.630851254797 -0.000000000152 -691.630851254815 -0.000000000018 -691.630851254820 -0.000000000005 -691.630851255 9 6.882443085568e+02 -3.610115435707e+03 1.232304437150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791534 -18.768829 -18.761097 -9.992592 -9.963053 -9.954223 -9.953244 -9.950859 -9.905272 -9.904421 -9.903924 -9.903510 -9.900880 -9.893476 -9.891393 -0.978989 -0.966853 -0.891230 -0.775453 -0.730821 -0.688685 -0.676075 -0.661747 -0.639860 -0.597619 -0.559128 -0.551785 -0.527422 -0.517577 -0.479303 -0.455535 -0.440053 -0.432957 -0.419138 -0.412179 -0.397272 -0.391411 -0.375354 -0.374083 -0.372464 -0.365712 -0.351878 -0.342472 -0.336403 -0.331694 -0.330148 -0.320548 -0.311251 -0.282617 -0.279912 -0.272382 -0.269023 -0.226473 -0.217436 -0.205957 -0.190729 -0.036791 -0.028654 0.044550 0.054371 0.061914 0.089309 0.091262 0.093539 0.099308 0.103841 0.111197 0.120081 0.138968 0.142100 0.148008 0.153557 0.155704 0.161867 0.164290 0.168052 0.176130 0.178676 0.182421 0.192420 0.194662 0.205650 0.211299 0.212064 0.229401 0.230545 0.233617 0.244430 0.252932 0.274641 0.280478 0.284941 0.291681 0.298705 0.302498 0.312755 0.315227 0.321686 0.332948 0.340328 0.354656 0.362918 0.379135 0.381485 0.388133 0.394676 0.397872 0.411066 0.415179 0.418646 0.432530 0.438036 0.441154 0.453815 0.463658 0.485207 0.499576 0.504135 0.526204 0.530679 0.552955 0.595979 0.611559 0.634010 0.652458 0.665569 0.722317 0.729804 0.775874 0.783790 0.791305 0.804335 0.843132 0.860800 0.892497 0.898249 0.916721 0.933824 0.946370 0.975595 0.991514 0.998841 1.017796 1.024433 1.042223 1.045648 1.051723 1.059874 1.074762 1.080812 1.096084 1.110224 1.117561 1.126048 1.147875 1.178048 1.199130 1.210562 1.278051 1.291635 1.315225 1.379241 1.393944 1.493596 1.752460 1.775561 1.819830 22.287660 22.457111 22.511829 22.527413 22.574628 22.577460 22.582343 22.622937 22.646753 22.663942 22.720769 22.789074 41.542591 41.554548 41.566100 29.116515 29.117015 29.117266 15.959625 15.957231 15.959035 15.959607 15.958357 15.954753 15.954026 15.954494 15.955109 15.954567 15.956029 15.956191 2.252947 2.539458 2.753752 1.538352 1.529321 1.688929 1.616867 1.492404 1.641039 1.623698 1.692050 1.487104 1.499604 1.609487 1.327767 1.343140 1.554213 1.306539 1.378630 1.157867 1.240614 1.170178 1.261380 1.478716 1.420949 1.320104 1.200142 1.263456 1.424086 1.222518 1.332249 1.250527 1.537249 1.827032 2.129689 1.726118 2.051888 1.203365 2.224005 2.255614 1.719284 1.373380 1.642629 1.893267 2.157767 2.123643 1.509661 1.319648 1.246431 1.143499 1.296187 1.292352 1.188259 1.388757 1.477579 1.308399 1.526097 1.442263 1.585593 1.407024 1.186657 1.635093 1.248196 1.576839 1.414150 1.446730 1.352613 1.495655 1.424406 1.561077 1.150203 1.639601 1.522734 1.056671 1.306394 1.587990 1.641795 1.687283 1.615697 1.542295 1.864914 1.509598 1.665852 1.852691 1.561868 1.568502 2.175746 1.658438 2.049870 1.978937 1.835287 2.014504 1.790215 2.075379 1.848523 1.894769 1.788921 2.250267 2.092419 2.121062 1.643301 1.772313 2.159411 1.807702 1.972325 1.684260 2.416399 2.125920 2.993532 2.711497 1.972187 2.333919 2.472448 2.580533 2.634365 2.435802 2.681599 2.815799 2.916159 2.732649 3.095940 2.821744 2.893398 2.891846 2.823487 2.935070 2.974656 2.761167 2.936405 2.702253 2.744126 2.813799 2.896674 2.784443 2.763883 2.822896 2.666444 2.914123 2.655444 2.923392 2.833220 2.608146 2.673835 2.902257 2.882995 2.907649 2.927109 2.849215 2.993223 5.159685 5.317139 5.157010 57.408536 57.414732 57.391547 57.408658 57.404820 57.400696 57.405990 57.372541 57.389896 57.392010 57.397787 57.382911 105.843718 105.844288 105.843953 6.882443085568D+02 PT3476.300S Mon Dec 4 18:14:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O 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 -0.271287 -0.255157 -0.259719 -0.016961 -0.069701 -0.160086 -0.729087 -0.717673 0.344181 -0.351477 -0.365957 -0.359062 -0.369174 0.329927 -0.540735 0.224272 0.229283 0.245590 0.234775 0.235827 0.209204 0.227443 0.217367 0.245823 0.269134 0.259709 0.256848 0.247240 0.244191 0.221874 0.223388 0.00000 -9.95422 -9.95324 -9.95086 -9.90527 -9.90442 -9.90392 -9.90351 -9.90088 -9.89348 -9.89139 -0.97899 -0.96685 -0.89123 -0.77545 -0.73082 -0.68868 -0.67608 -0.66175 -0.63986 -0.59762 -0.55913 -0.55179 -0.52742 -0.51758 -0.47930 -0.45553 -0.44005 -0.43296 -0.41914 -0.41218 -0.39727 -0.39141 -0.37535 -0.37408 -0.37246 -0.36571 -0.35188 -0.34247 -0.33640 -0.33169 -0.33015 -0.32055 -0.31125 -0.28262 -0.27991 -0.27238 -0.26902 -0.22647 -0.21744 -0.20596 -0.19073 -0.03679 -0.02865 0.04455 0.05437 0.06191 0.08931 0.09126 0.09354 0.09931 0.10384 0.11120 0.12008 0.13897 0.14210 0.14801 0.15356 0.15570 0.16187 0.16429 0.16805 0.17613 0.17868 0.18242 0.19242 0.19466 0.20565 0.21130 0.21206 0.22940 0.23055 0.23362 0.24443 0.25293 0.27464 0.28048 0.28494 0.29168 0.29871 0.30250 0.31275 0.31523 0.32169 0.33295 0.34033 0.35466 0.36292 0.37914 0.38149 0.38813 0.39468 0.39787 0.41107 0.41518 0.41865 0.43253 0.43804 0.44115 0.45382 0.46366 0.48521 0.49958 0.50413 0.52620 0.53068 0.55295 0.59598 0.61156 0.63401 0.65246 0.66557 0.72232 0.72980 0.77587 0.78379 0.79130 0.80433 0.84313 0.86080 0.89250 0.89825 0.91672 0.93382 0.94637 0.97559 0.99151 0.99884 1.01780 1.02443 1.04222 1.04565 1.05172 1.05987 1.07476 1.08081 1.09608 1.11022 1.11756 1.12605 1.14788 1.17805 1.19913 1.21056 1.27805 1.29164 1.31523 1.37924 1.39394 1.49360 1.75246 1.77556 1.81983 22.28766 22.45711 22.51183 22.52741 22.57463 22.57746 22.58234 22.62294 22.64675 22.66394 22.72077 22.78907 41.54259 41.55455 41.56610 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13246 0.85926 0.95069 0.92404 1.19962 1.10759 1.08757 0.38568 0.35737 0.26492 1.13243 0.85930 0.94832 0.91835 1.13020 1.11718 1.15035 0.32331 0.33121 0.37432 1.13233 0.85936 0.94543 0.90164 1.04184 1.11648 1.27038 0.24745 0.29884 0.45331 1.17448 0.81403 0.74829 0.53647 0.89477 0.79413 0.85121 0.09727 0.03758 0.06162 1.17450 0.81405 0.75013 0.52678 0.85402 0.90305 0.77326 0.10205 0.05026 0.06988 1.17459 0.81385 0.75964 0.59510 0.84187 0.74500 0.89006 0.04525 0.12854 0.15826 1.17421 0.81432 0.72631 0.69719 0.88628 0.91583 0.92094 0.17329 0.20485 0.21426 1.17423 0.81433 0.72796 0.68604 0.92796 0.87614 0.91419 0.22268 0.14537 0.21649 1.17436 0.81398 0.75392 0.40009 0.87997 0.90005 0.82250 -0.06759 -0.14128 0.11596 1.17440 0.81405 0.75173 0.55296 0.89722 0.91764 0.79500 0.06461 0.19176 0.18755 1.17439 0.81399 0.75039 0.57512 0.89664 0.91081 0.80075 0.08156 0.15393 0.22943 1.17435 0.81411 0.74913 0.54399 0.90593 0.89386 0.82741 0.08887 0.11819 0.23193 1.17431 0.81413 0.74544 0.52488 0.90279 0.90685 0.82792 0.07039 0.15515 0.21780 1.17449 0.81403 0.77744 0.32094 0.76283 0.93832 0.82285 -0.00344 -0.06917 0.14041 1.17435 0.81432 0.74820 0.68635 0.90241 0.77128 0.96136 0.18848 0.09607 0.19543 0.51520 0.26933 0.51726 0.27180 0.51667 0.23706 0.50783 0.26252 0.50845 0.25479 0.50795 0.28136 0.50870 0.25605 0.50789 0.28201 0.50880 0.25918 0.51300 0.22765 0.51183 0.22588 0.51165 0.23851 0.51574 0.24459 0.51311 0.24218 0.51182 0.26841 0.51165 0.26680 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 O O O 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 -0.269191 -0.284980 -0.267062 -0.009848 -0.017985 -0.152166 -0.727474 -0.705389 0.348045 -0.346916 -0.387011 -0.347758 -0.339671 0.321300 -0.538239 0.215470 0.210944 0.246267 0.229652 0.236762 0.210697 0.235251 0.210102 0.232026 0.259353 0.262290 0.249835 0.239668 0.244710 0.219771 0.221546 0.00000 6.66058727e-02 9.29355233e-01 5.54283139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1693 2.3622 1.4088 2.7556 -76.9759 -85.5507 -91.6588 5.6566 -6.0765 0.0904 7.7526 -0.8223 -6.9303 5.6566 -6.0765 0.0904 57.1560 -7.8471 2.0137 35.6544 43.0150 15.4515 11.3462 -11.3883 2.9593 -1.8073 -3783.0654 -813.5698 -470.7876 11.2218 -49.6133 -163.4765 16.2640 -36.1598 47.1682 -778.4370 -790.0028 -203.9496 21.9044 1.1437 -38.5000 0 -691.6308513 4.423E-9 1.731E-5 5.7638525,-0.6113253,-5.1525272,4.205549,-4.5177562,0.0672431 C01 [X(C12H16O3)] 0.0666059 0.9293552 0.5542831 @ 0.000021860 0.000024384 -0.000018137 0.000037216 0.000022882 0.000055670 -0.000006126 -0.000019847 0.000000970 -0.000006635 0.000002871 0.000019056 -0.000011611 0.000002074 -0.000019983 -0.000012487 -0.000017654 -0.000061758 -0.000036880 0.000004288 -0.000003631 -0.000002238 0.000012989 0.000019585 0.000003442 -0.000053685 0.000041849 -0.000006332 0.000007019 -0.000004038 0.000003123 0.000037990 -0.000029866 -0.000009629 0.000016914 -0.000021606 -0.000022835 -0.000001542 -0.000008408 0.000015218 -0.000029398 0.000015082 0.000028027 0.000001896 0.000003550 -0.000010576 0.000005088 0.000005450 -0.000016999 -0.000010165 0.000029083 0.000000962 0.000005405 -0.000013891 -0.000004095 0.000005120 -0.000002148 0.000013037 -0.000007423 -0.000010323 0.000010606 0.000001288 0.000004825 0.000007304 -0.000002151 -0.000005389 0.000005327 0.000000435 0.000001749 0.000011262 0.000000079 0.000004821 -0.000013529 0.000004622 -0.000006328 -0.000002838 0.000007299 0.000012483 0.000004642 -0.000008616 -0.000006020 -0.000006945 0.000001056 -0.000002728 0.000003027 -0.000005424 -0.000001421 0.000003875 -0.000005221 0.000004721 0.000000826 -0.000002573 -0.000003217 192.12659999999994 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000221663 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15622.inp" -scrdir="/scratch/" chk=000221663-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 000221663 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000329 0.000077 0.028568 0.009723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.485096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.9357847812 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353894 0.000000 6.457287 6.499851 0.000000 1.489057 2.413945 6.783256 0.000000 2.381083 1.497605 7.175994 1.555281 0.000000 1.466842 1.478787 5.765007 2.332342 2.398104 0.000000 2.445321 3.728964 8.076124 1.524685 2.604136 3.665591 0.000000 3.713577 2.480341 7.208207 2.598428 1.530014 3.552463 3.510835 0.000000 2.488136 2.485488 4.238587 3.097411 3.341512 1.527963 4.535660 4.021273 0.000000 2.920110 3.773862 3.685445 3.665500 4.384570 2.551860 4.878738 5.087572 1.420109 0.000000 3.729434 2.863945 3.763180 4.012825 3.832171 2.561737 5.527914 4.055216 1.412165 2.439296 0.000000 4.293394 4.917073 2.384268 4.857578 5.530216 3.849905 6.061768 5.971489 2.456219 1.405851 2.821265 0.000000 4.892534 4.263505 2.498417 5.135759 5.109979 3.865496 6.607898 5.123473 2.460653 2.828628 1.414155 2.456550 0.000000 5.115108 5.114858 1.404453 5.486008 5.835645 4.364665 6.835359 5.988675 2.837399 2.444040 2.443676 1.418380 1.416841 0.000000 7.497661 7.139112 1.464139 7.702040 7.861297 6.643429 9.065315 7.675339 5.141829 4.894659 4.301270 3.724967 2.888125 2.452107 0.000000 2.124554 2.910055 6.020206 1.110995 2.192183 2.713685 2.189018 2.667901 2.895853 3.273395 3.675385 4.246468 4.574497 4.812495 6.931307 0.000000 2.864693 2.102996 8.235724 2.192994 1.108443 3.053563 2.677542 2.184828 4.256382 5.285967 4.801257 6.512186 6.132066 6.875828 8.926586 3.078413 0.000000 2.067539 2.100251 6.242418 3.235399 3.213287 1.104519 4.372020 4.467143 2.200551 3.041242 3.150817 4.318086 4.404366 4.871794 7.125305 3.756677 3.600913 0.000000 2.679304 3.855258 8.841988 2.171582 2.845911 3.870501 1.104087 3.969841 5.017890 5.461090 6.048033 6.748409 7.243820 7.544498 9.832137 3.103826 2.502017 4.344893 0.000000 2.716738 4.497906 8.023689 2.173943 3.549365 4.104423 1.103238 4.436230 4.789537 4.807635 5.912696 5.921255 6.863099 6.863124 9.130897 2.521804 3.730171 4.763538 1.790186 0.000000 3.416324 4.266974 8.551398 2.174389 2.898799 4.472143 1.105357 3.348522 5.232070 5.636611 6.046290 6.711463 7.070221 7.362169 9.449148 2.551117 2.927860 5.271792 1.796118 1.788024 0.000000 4.475924 2.727685 7.703605 3.545397 2.177728 4.061503 4.444178 1.103417 4.572630 5.791904 4.368824 6.643216 5.447029 6.497260 8.011818 3.717406 2.524858 4.827357 4.727384 5.430985 4.279272 0.000000 4.250870 3.445271 7.949792 2.897005 2.178496 4.404696 3.350502 1.106597 4.906237 5.820258 5.041680 6.690652 6.029748 6.785039 8.443567 2.935835 2.534311 5.334498 3.857323 4.274796 2.848105 1.787995 0.000000 3.861143 2.751660 6.267300 2.835951 2.180187 3.558105 3.956357 1.104184 3.583812 4.562926 3.417829 5.243690 4.286203 5.126771 6.682731 2.479436 3.103756 4.571545 4.614456 4.701545 3.844119 1.790517 1.797056 0.000000 2.609077 4.117694 4.555799 3.554547 4.556125 2.740980 4.505110 5.469723 2.175863 1.095303 3.429460 2.172294 3.923870 3.438419 5.859682 3.312325 5.328175 3.099257 5.023824 4.244820 5.373461 6.262583 6.087960 5.094808 0.000000 4.041649 2.493785 4.669081 4.166317 3.562770 2.753175 5.680967 3.629573 2.164006 3.427648 1.094959 3.916145 2.180270 3.439139 4.967764 3.991291 4.437872 3.282459 6.099500 6.247422 6.112765 3.682963 4.697571 3.122969 4.327348 0.000000 4.965720 5.897677 2.560216 5.563417 6.417147 4.737655 6.607309 6.890631 3.456687 2.187320 3.915359 1.094332 3.437674 2.166765 4.021163 4.918054 7.375349 5.145507 7.319690 6.294748 7.268689 7.629130 7.526925 6.160418 2.527353 5.010274 0.000000 5.839288 4.884196 2.790783 5.964149 5.737945 4.732768 7.451309 5.526471 3.444196 3.922743 2.172162 3.455733 1.094231 2.193492 2.586278 5.394423 6.741644 5.244801 8.085513 7.783763 7.823062 5.682601 6.439050 4.648816 5.017948 2.501725 4.348759 0.000000 8.423074 8.198690 2.048263 8.637400 8.883864 7.640117 9.950370 8.688817 6.121677 5.717205 5.367888 4.432268 3.960964 3.329122 1.099933 7.822154 9.958728 8.107601 10.750508 9.939434 10.325886 9.057449 9.412005 7.673828 6.604047 6.064203 4.487486 3.680069 0.000000 7.479396 6.947458 2.134009 7.473082 7.536342 6.646905 8.826085 7.147917 5.194838 5.128670 4.225973 4.097552 2.873348 2.777603 1.107674 6.646380 8.615957 7.257363 9.637924 8.964657 9.089712 7.449891 7.857344 6.107183 6.131456 4.758587 4.522150 2.376482 1.804593 0.000000 7.652804 7.075568 2.133668 7.966845 7.972024 6.630998 9.400634 7.843286 5.193702 5.123338 4.226601 4.093150 2.875589 2.775980 1.107602 7.312681 8.989529 6.981135 10.077544 9.545044 9.838848 8.058314 8.707314 6.917483 6.128387 4.764094 4.517916 2.383805 1.804661 1.809085 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:7,8,15,10,11,12,13,4,5,9,14,6,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(14,15)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:31OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s6;s9;s9;s10;s11;s3s12s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2956051 0.2948912 0.2738186 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= 7503 NPrTT= 38038 LenC2= 6849 LenP2D= 22831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.388532480079 -691.468243203145 -0.079710723066 -691.618891524526 -0.150648321381 -691.624762861066 -0.005871336539 -691.630223342848 -0.005460481782 -691.630768676532 -0.000545333684 -691.630806356325 -0.000037679793 -691.630810183002 -0.000003826678 -691.630841338915 -0.000031155912 -691.630841551635 -0.000000212720 -691.630841510714 0.000000040920 -691.630841633766 -0.000000123051 -691.630841636790 -0.000000003025 -691.630841636869 -0.000000000079 -691.630841636871 -0.000000000002 -691.630841636876 -0.000000000005 -691.630841637 16 6.882443660211e+02 -3.610115386682e+03 1.232304394243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.63D+02 1.10D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 8.08D+01 1.99D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.87D-01 5.90D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.53D-04 1.57D-03. 57 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.40D-08 9.44D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 8.39D-13 7.63D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 3.43D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.719 5.003 130.331 8.399 -3.803 97.945 286.973 6.677 250.608 33.104 -17.456 166.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1538.300S Mon Dec 4 18:20:41 2017 -18.79153 -18.76885 -18.76109 -9.99260 -9.96304 -9.95423 -9.95325 -9.95086 -9.90526 -9.90441 -9.90392 -9.90350 -9.90087 -9.89349 -9.89140 -0.97899 -0.96685 -0.89124 -0.77545 -0.73082 -0.68868 -0.67607 -0.66175 -0.63986 -0.59762 -0.55913 -0.55178 -0.52742 -0.51758 -0.47930 -0.45554 -0.44005 -0.43295 -0.41914 -0.41218 -0.39727 -0.39141 -0.37535 -0.37409 -0.37247 -0.36571 -0.35188 -0.34247 -0.33641 -0.33169 -0.33015 -0.32055 -0.31125 -0.28262 -0.27991 -0.27238 -0.26902 -0.22647 -0.21745 -0.20596 -0.19073 -0.03678 -0.02865 0.04455 0.05436 0.06190 0.08931 0.09126 0.09354 0.09930 0.10385 0.11120 0.12007 0.13895 0.14209 0.14800 0.15354 0.15570 0.16186 0.16426 0.16806 0.17613 0.17867 0.18241 0.19241 0.19465 0.20565 0.21130 0.21207 0.22940 0.23058 0.23362 0.24438 0.25287 0.27464 0.28051 0.28496 0.29168 0.29872 0.30252 0.31276 0.31524 0.32167 0.33293 0.34036 0.35468 0.36292 0.37916 0.38146 0.38810 0.39468 0.39788 0.41110 0.41519 0.41866 0.43257 0.43807 0.44116 0.45380 0.46368 0.48521 0.49957 0.50415 0.52623 0.53073 0.55293 0.59600 0.61150 0.63401 0.65247 0.66559 0.72231 0.72982 0.77586 0.78380 0.79132 0.80431 0.84312 0.86079 0.89250 0.89826 0.91672 0.93382 0.94636 0.97559 0.99151 0.99885 1.01779 1.02444 1.04224 1.04568 1.05171 1.05987 1.07477 1.08080 1.09609 1.11022 1.11756 1.12605 1.14788 1.17806 1.19913 1.21056 1.27806 1.29164 1.31524 1.37925 1.39394 1.49359 1.75246 1.77556 1.81984 22.28767 22.45711 22.51183 22.52742 22.57463 22.57746 22.58235 22.62293 22.64675 22.66395 22.72078 22.78908 41.54257 41.55455 41.56610 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 O O O 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 -0.269084 -0.284943 -0.267095 -0.010062 -0.017800 -0.152334 -0.727504 -0.705582 0.347682 -0.346829 -0.386746 -0.347753 -0.339692 0.321425 -0.538251 0.215533 0.210928 0.246374 0.229686 0.236779 0.210721 0.235298 0.210126 0.232079 0.259289 0.262248 0.249842 0.239639 0.244710 0.219767 0.221548 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 O O O C C C C C C C C C C C C -0.269084 -0.284943 -0.267095 0.205471 0.193128 0.094040 -0.050318 -0.028080 0.347682 -0.087540 -0.124498 -0.097911 -0.100053 0.321425 0.147774 0.00000 1.68177829e-01 7.73702022e-01 7.40943032e-01 1.83719496e+02 5.00306855e+00 1.30330618e+02 8.39858851e+00 -3.80342981e+00 9.79446976e+01 -8.7225 0.0007 0.0008 0.0009 0.7352 12.2494 30.1477 33.4679 56.9448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8099 33.4285 56.9260 87.5573 133.4402 154.2196 205.9501 213.1766 224.2100 229.2829 262.1702 267.6104 319.6279 329.3598 348.7344 415.1196 445.4687 471.9314 505.3499 513.7302 564.0489 577.7602 628.8689 694.2664 711.6371 765.9886 786.7599 806.8291 814.6982 827.4690 849.7895 866.8960 894.3672 959.2365 975.2597 980.6095 988.2699 1000.0652 1013.5195 1048.2240 1070.2811 1107.5146 1112.0865 1112.7876 1143.7907 1156.2666 1165.8577 1172.2828 1206.6755 1227.4789 1240.1004 1277.0801 1292.2406 1297.0646 1304.9867 1325.4117 1369.8670 1376.4869 1387.7149 1391.4551 1413.5491 1435.7301 1461.5058 1462.1167 1466.7281 1473.3567 1475.3920 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