Gaussian 09 GINC-KIMIK2019 CBGUSER 000206356 EM64L-G09RevD.01 11-Dec-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 274.1641999999998 0 1 AuxInfo=1/0/N:21,20,18,12,13,14,15,17,8,9,19,11,16,7,10,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:36OOO1OO1NCCCC3C3C3C3C3C3C3CC2C3CC2HHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s4s14s15;s2;s17;s4s5;s19;s18;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21048.inp" -scrdir="/scratch/" chk=000206356.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206356 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 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 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 17 17 17 18 19 20 20 20 21 7 10 9 17 10 16 19 19 8 10 11 8 9 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 18 31 32 21 20 33 34 35 36 1.4908 1.4233 1.4699 1.4754 1.2448 1.4313 1.4093 1.2495 1.4786 1.4032 1.4268 1.5507 1.5446 1.0995 1.1057 1.1042 1.104 1.1088 1.4241 1.42 1.4046 1.0913 1.4111 1.0935 1.4125 1.094 1.4127 1.0899 1.4769 1.1107 1.104 1.2224 1.5134 1.1037 1.1043 1.0987 1.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 16 8 8 10 1 1 1 8 8 9 6 6 6 7 7 23 2 2 2 7 7 25 1 1 3 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 4 4 14 2 2 2 18 18 31 4 4 5 19 19 19 33 33 34 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 10 17 19 10 11 11 8 9 22 9 22 22 7 23 24 23 24 24 7 25 26 25 26 26 3 6 6 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 18 31 32 31 32 32 5 20 20 33 34 35 34 35 35 109.5433 115.1314 124.9644 112.3736 121.6958 125.7885 105.2185 107.3144 107.0521 113.41 112.0043 111.332 103.003 110.9048 111.8172 112.0004 110.5056 108.5779 112.62 104.7759 111.1067 109.4714 109.803 108.8919 121.9111 108.4387 129.6486 121.8147 119.2928 118.8924 119.7835 119.8951 120.3202 121.4489 120.7411 117.8098 120.6418 120.4293 118.9289 118.7679 120.4441 120.788 113.3547 126.1798 120.4654 114.4623 109.9623 104.3357 109.792 109.7035 108.3135 124.6743 109.6472 125.6783 109.2355 109.193 111.5497 107.2126 109.8998 109.647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 17 18 17 18 18 21 18 21 21 36 21 36 1 3 1 3 -1 -1 -2 -2 181.2467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4413 180.3879 179.8262 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 10 10 10 7 7 17 17 17 9 9 9 19 19 16 16 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 6 6 13 13 6 6 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 5 5 5 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 7 7 7 10 10 9 9 9 17 17 17 16 16 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 8 9 22 3 6 7 25 26 18 31 32 14 15 5 20 7 23 24 7 23 24 1 3 1 3 12 13 12 13 6 23 24 6 23 24 6 23 24 2 25 26 2 25 26 2 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 4 15 4 15 4 14 4 14 33 34 35 33 34 35 11.1154 -109.9554 130.4291 174.4217 -5.9997 81.8515 -159.2431 -41.8075 -79.1131 45.0133 160.9815 -179.8838 0.2538 0.0717 -179.7467 8.6518 -111.3328 127.3174 -175.4446 64.5708 -56.779 -2.0375 177.498 -177.7405 1.795 -179.3347 0.5797 -4.0056 175.9088 -11.5337 107.6932 -131.1108 105.4589 -135.3142 -14.1182 -127.4916 -8.2647 112.9313 172.5142 56.3868 -63.1065 56.7549 -59.3725 -178.8657 -70.6462 173.2264 53.7332 179.917 0.2973 0.0023 -179.6174 -179.941 -0.0728 -0.0241 179.8442 0.015 -179.9217 179.6331 -0.3036 0.028 -179.9698 -179.8439 0.1583 -179.8821 -0.011 0.0555 179.9266 179.843 -0.0103 -0.1592 179.9874 -124.0475 118.9953 -2.3529 56.1364 -60.8208 177.831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9916 LenP2D= 31458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00139 0.00182 0.00298 0.00532 0.00778 0.01061 0.01202 0.01418 0.01643 0.01753 0.01800 0.01856 0.01886 0.01919 0.01929 0.01951 0.01981 0.02213 0.03220 0.03281 0.03825 0.04154 0.04641 0.04913 0.04977 0.05370 0.05726 0.05906 0.06890 0.07446 0.07541 0.07970 0.08296 0.09070 0.09314 0.10073 0.10939 0.11526 0.13976 0.15384 0.15993 0.16001 0.16002 0.16012 0.16019 0.16049 0.16069 0.16175 0.16857 0.18437 0.21343 0.22008 0.22844 0.23378 0.23796 0.24201 0.24810 0.24946 0.24995 0.25083 0.25180 0.26356 0.28370 0.28669 0.31037 0.31257 0.32523 0.32740 0.32970 0.33046 0.33191 0.33257 0.33305 0.33367 0.33599 0.33769 0.33821 0.34161 0.34353 0.34498 0.34663 0.34833 0.35374 0.35453 0.38229 0.39106 0.39571 0.39789 0.40457 0.41657 0.42562 0.42998 0.43145 0.43668 0.44371 0.44536 0.45533 0.60580 0.83380 0.85050 1.00916 RFO step: Lambda=-4.08247720D-08. 1 2 0.00131942 0.00000067 0.00000039 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.81899 2.69107 2.78415 2.78771 2.35221 2.70335 2.66501 2.35922 2.79615 2.65358 2.69613 2.92653 2.91431 2.07707 2.09057 2.08504 2.08848 2.09176 2.69094 2.68302 2.65444 2.06229 2.66661 2.06658 2.66920 2.06745 2.66938 2.05970 2.78967 2.09788 2.08573 2.33086 2.85865 2.07728 2.08575 2.08581 2.03266 1.90384 2.00561 2.18384 1.95382 2.12931 2.19564 1.82705 1.87955 1.87678 1.97379 1.96469 1.93417 1.79067 1.93230 1.95512 1.95859 1.92761 1.89876 1.92411 1.85145 1.94896 1.91688 1.91862 1.90256 2.12956 1.89098 2.26261 2.12505 2.08337 2.07476 2.09099 2.09240 2.09975 2.11974 2.10765 2.05579 2.10546 2.10182 2.07590 2.07320 2.10170 2.10828 1.97950 2.20148 2.10220 2.00370 1.91568 1.81718 1.90936 1.92264 1.89089 2.17731 1.89930 2.20658 1.91166 1.92288 1.92253 1.91747 1.91701 1.87200 3.15570 3.14558 3.13588 3.13764 0.29084 -1.81411 2.38389 3.00039 -0.14861 1.74765 -2.46114 -0.39053 -1.15347 1.00545 3.02640 3.13803 -0.00241 -0.00227 3.13895 0.23973 -1.85322 2.30715 -2.99726 1.19297 -0.92984 -0.06688 3.06656 -3.10870 0.02473 3.13304 -0.00442 -0.11771 3.02802 -0.30977 1.76483 -2.39647 1.73136 -2.47721 -0.35533 -2.34299 -0.26838 1.85349 3.07792 1.04392 -1.04936 1.06795 -0.96605 -3.05933 -1.15698 3.09221 0.99893 -3.13381 0.01760 0.00367 -3.12811 3.13350 -0.01195 -0.00409 3.13365 -0.00017 -3.14137 3.13156 -0.00964 0.00093 -3.14155 -3.13691 0.00379 3.13961 -0.00306 -0.00237 3.13815 -3.14016 0.00266 0.00233 -3.13804 3.13520 1.02411 -1.03768 -0.00676 -2.11786 2.10354 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 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 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00001 -0.00008 0.00008 0.00005 -0.00004 -0.00006 0.00001 -0.00003 0.00004 0.00010 0.00001 0.00007 -0.00001 -0.00003 0.00000 -0.00010 -0.00007 -0.00004 -0.00006 0.00004 0.00002 0.00000 0.00006 -0.00003 0.00003 0.00004 -0.00003 0.00006 -0.00001 0.00128 0.00132 0.00139 0.00128 0.00133 0.00139 -0.00003 -0.00005 0.00000 0.00001 0.00002 -0.00001 0.00007 -0.00002 -0.00001 0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00004 -0.00005 0.00002 -0.00005 -0.00008 -0.00003 0.00005 -0.00002 0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00005 -0.00002 0.00001 -0.00011 0.00004 0.00000 -0.00006 0.00003 0.00009 0.00003 0.00000 0.00000 -0.00006 0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00005 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0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 0.00003 0.00002 -0.00004 0.00001 -0.00007 -0.00008 -0.00007 0.00005 -0.00006 0.00007 -0.00003 -0.00003 0.00012 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 -0.00001 0.00003 -0.00022 0.00000 0.00028 -0.00014 0.00002 0.00000 0.00009 0.00005 -0.00001 0.00001 0.00005 -0.00006 -0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00013 -0.00004 0.00001 0.00005 0.00006 0.00004 -0.00003 0.00001 0.00003 0.00010 -0.00001 -0.00008 0.00005 -0.00007 0.00002 -0.00003 0.00010 -0.00016 0.00056 0.00046 0.00043 0.00043 -0.00027 -0.00010 0.00039 0.00043 0.00043 0.00026 0.00020 0.00025 -0.00017 -0.00042 0.00027 0.00018 0.00060 0.00092 0.00056 0.00040 0.00072 0.00035 -0.00034 -0.00015 -0.00014 0.00006 -0.00096 -0.00079 -0.00119 -0.00102 -0.00062 -0.00081 -0.00060 -0.00051 -0.00069 -0.00049 -0.00062 -0.00081 -0.00060 0.00044 0.00044 0.00037 0.00041 0.00042 0.00035 0.00051 0.00051 0.00045 0.00006 0.00026 -0.00011 0.00009 -0.00015 -0.00012 0.00002 0.00005 0.00011 -0.00001 -0.00009 -0.00021 0.00007 -0.00012 0.00004 -0.00015 -0.00026 -0.00002 -0.00013 0.00010 0.00020 -0.00007 0.00039 0.00012 0.00197 0.00186 0.00190 0.00188 0.00177 0.00181 2.81900 2.69099 2.78419 2.78775 2.35224 2.70332 2.66510 2.35919 2.79616 2.65358 2.69612 2.92659 2.91428 2.07705 2.09056 2.08498 2.08847 2.09176 2.69092 2.68302 2.65444 2.06230 2.66660 2.06658 2.66921 2.06745 2.66939 2.05970 2.78966 2.09786 2.08571 2.33078 2.85868 2.07730 2.08571 2.08582 2.03260 1.90377 2.00554 2.18390 1.95376 2.12938 2.19561 1.82702 1.87967 1.87681 1.97379 1.96466 1.93411 1.79056 1.93229 1.95515 1.95837 1.92762 1.89904 1.92397 1.85147 1.94895 1.91697 1.91866 1.90254 2.12957 1.89103 2.26255 2.12498 2.08342 2.07478 2.09099 2.09239 2.09976 2.11973 2.10763 2.05582 2.10546 2.10182 2.07591 2.07320 2.10170 2.10828 1.97950 2.20149 2.10220 2.00356 1.91564 1.81720 1.90942 1.92271 1.89094 2.17727 1.89931 2.20660 1.91177 1.92287 1.92244 1.91752 1.91694 1.87202 3.15566 3.14568 3.13573 3.13820 0.29130 -1.81368 2.38431 3.00012 -0.14870 1.74804 -2.46070 -0.39009 -1.15321 1.00565 3.02665 3.13786 -0.00284 -0.00201 3.13914 0.24033 -1.85230 2.30771 -2.99687 1.19369 -0.92949 -0.06722 3.06641 -3.10884 0.02479 3.13209 -0.00520 -0.11889 3.02700 -0.31040 1.76403 -2.39707 1.73086 -2.47790 -0.35582 -2.34362 -0.26919 1.85289 3.07836 1.04436 -1.04899 1.06836 -0.96563 -3.05898 -1.15647 3.09272 0.99938 -3.13375 0.01786 0.00356 -3.12802 3.13335 -0.01207 -0.00407 3.13370 -0.00006 -3.14138 3.13148 -0.00985 0.00101 3.14152 -3.13687 0.00365 3.13936 -0.00308 -0.00250 3.13825 -3.13996 0.00259 0.00271 -3.13792 3.13717 1.02596 -1.03578 -0.00488 -2.11609 2.10535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.005512 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.475562e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 17 17 17 18 19 20 20 20 21 7 10 9 17 10 16 19 19 8 10 11 8 9 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 18 31 32 21 20 33 34 35 36 1.4917 1.4241 1.4733 1.4752 1.2447 1.4306 1.4103 1.2484 1.4797 1.4042 1.4267 1.5487 1.5422 1.0991 1.1063 1.1034 1.1052 1.1069 1.424 1.4198 1.4047 1.0913 1.4111 1.0936 1.4125 1.094 1.4126 1.0899 1.4762 1.1102 1.1037 1.2334 1.5127 1.0992 1.1037 1.1038 1.0756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 9 16 8 8 10 1 1 1 8 8 9 6 6 6 7 7 23 2 2 2 7 7 25 1 1 3 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 4 4 14 2 2 2 18 18 31 4 4 5 19 19 19 33 33 34 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 10 17 19 10 11 11 8 9 22 9 22 22 7 23 24 23 24 24 7 25 26 25 26 26 3 6 6 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 18 31 32 31 32 32 5 20 20 33 34 35 34 35 35 109.0823 114.9131 125.125 111.9455 122.0002 125.8012 104.6824 107.6902 107.5315 113.0901 112.5682 110.82 102.5979 110.7129 112.0201 112.2187 110.4442 108.7909 110.2436 106.0802 111.6669 109.8293 109.9287 109.0086 122.0149 108.3453 129.6381 121.7562 119.3682 118.8752 119.8051 119.8856 120.3069 121.452 120.7595 117.7882 120.6339 120.4256 118.9405 118.7858 120.4187 120.7954 113.417 126.1357 120.4473 114.8033 109.7604 104.117 109.3984 110.1594 108.3403 124.7505 108.8219 126.4276 109.5303 110.1731 110.1526 109.8629 109.8366 107.2576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 17 18 17 18 21 18 21 36 21 1 3 1 -1 -1 -2 180.8081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2284 179.6728 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 10 10 10 7 7 17 17 17 9 9 9 19 19 16 16 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 6 6 13 13 6 6 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 5 5 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 7 7 7 10 10 9 9 9 17 17 17 16 16 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 8 9 22 3 6 7 25 26 18 31 32 14 15 5 20 7 23 24 7 23 24 1 3 1 3 12 13 12 13 6 23 24 6 23 24 6 23 24 2 25 26 2 25 26 2 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 4 15 4 15 4 14 4 14 33 34 35 33 34 16.6638 -103.9408 136.5868 171.9097 -8.5146 100.133 -141.0128 -22.3755 -66.0889 57.608 173.4002 179.796 -0.1381 -0.1303 179.8488 13.7356 -106.182 132.1902 -171.7306 68.3519 -53.276 -3.8319 175.7008 -178.1156 1.4171 179.5102 -0.2531 -6.744 173.4927 -17.7488 101.1176 -137.3077 99.1998 -141.9338 -20.3591 -134.2437 -15.3773 106.1974 176.3516 59.8122 -60.1239 61.1889 -55.3505 -175.2866 -66.29 177.1706 57.2345 -179.5543 1.0083 0.2102 -179.2273 179.5361 -0.6849 -0.2341 179.5449 -0.0097 -179.9872 179.4254 -0.5521 0.0535 180.0026 -179.7318 0.2173 179.8865 -0.1753 -0.1357 179.8026 -179.9179 0.1523 0.1332 -179.7966 179.6339 58.677 -59.4547 -0.3874 -121.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 AuxInfo=1/0/N:21,20,18,12,13,14,15,17,8,9,19,11,16,7,10,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:36OOO1OO1NCCCC3C3C3C3C3C3C3CC2C3CC2HHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s4s14s15;s2;s17;s4s5;s19;s18;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770545 0.000000 2.334113 5.662427 0.000000 7.889228 9.046434 6.601283 0.000000 8.943272 9.275995 8.173631 2.356018 0.000000 2.293078 4.167501 2.397409 5.683161 6.652577 0.000000 1.490798 2.508581 3.563887 7.967506 8.635216 2.371278 0.000000 2.416797 3.029957 3.609169 6.591212 7.111137 1.478644 1.550719 0.000000 2.445217 1.469877 4.398248 8.731077 9.324153 3.377768 1.544648 2.587281 0.000000 1.423273 4.529363 1.244753 6.593652 7.847169 1.403249 2.380705 2.394807 3.348461 0.000000 3.675583 5.235587 3.038583 4.256440 5.329912 1.426801 3.749105 2.537538 4.645340 2.519240 0.000000 4.385790 6.452458 2.916299 3.691899 5.344841 2.491245 4.841885 3.849804 5.696567 3.000163 1.424132 0.000000 4.721368 5.416775 4.441955 3.787765 4.262949 2.456560 4.390379 2.898550 5.202587 3.781258 1.419985 2.449219 0.000000 5.778080 7.565990 4.257814 2.376278 4.326189 3.764556 6.134093 4.984205 6.951585 4.402625 2.447073 1.404572 2.808010 0.000000 6.051063 6.716401 5.433004 2.536055 2.892504 3.760395 5.798495 4.308695 6.565777 4.983817 2.469492 2.844625 1.411094 2.452384 0.000000 6.484816 7.682763 5.345919 1.431316 2.943967 4.258377 6.536416 5.170606 7.325710 5.222159 2.831952 2.447500 2.430137 1.412488 1.412679 0.000000 4.563737 1.475436 6.708827 10.222671 10.302519 5.255796 3.242932 3.951862 2.485867 5.551122 6.384567 7.658413 6.489540 8.787572 7.800750 8.853319 0.000000 4.645162 2.482521 6.812354 10.092964 10.066891 5.215334 3.260661 3.792545 3.202083 5.609028 6.306991 7.642339 6.308199 8.739349 7.611017 8.729650 1.476921 0.000000 8.941425 9.693897 7.858401 1.409302 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2.513556 4.324255 3.688609 1.800988 0.000000 4.110369 6.569569 2.185178 4.547003 6.376588 2.731792 4.868217 4.207243 5.575226 2.691242 2.183428 1.091319 3.440056 2.170532 3.935342 3.436721 7.913834 8.221765 5.879239 6.870284 8.682358 5.742614 4.692516 4.698633 5.017338 6.220205 0.000000 4.740719 4.768878 4.980913 4.675987 4.698021 2.695970 4.078778 2.539302 4.789846 4.095907 2.190872 3.448628 1.093589 3.901256 2.150819 3.410298 6.016923 6.291183 5.151818 6.651748 6.778009 4.651931 2.467313 2.242398 4.663750 5.859620 4.357451 0.000000 6.495999 8.390924 4.688167 2.535440 4.801271 4.659382 7.000148 5.972380 7.658298 5.080085 3.443591 2.174058 3.901803 1.094046 3.434367 2.165087 9.816768 10.214715 3.943854 4.607200 10.709894 7.864086 6.273989 6.195818 7.017327 8.447721 2.509444 4.995002 0.000000 6.894490 7.061293 6.466661 2.822709 2.225798 4.632499 6.462078 4.935552 7.093231 5.930952 3.455102 3.934007 2.176389 3.443269 1.089948 2.181709 8.351608 8.722387 2.826954 4.337035 9.218330 7.091465 4.837009 4.619650 6.757129 8.168385 5.025279 2.472956 4.336479 0.000000 4.918030 2.125087 6.988675 11.020063 11.325655 5.954217 3.900821 4.922993 2.736388 5.981353 7.137679 8.241631 7.457950 9.426289 8.759587 9.658584 1.110150 2.121396 11.712698 13.142432 3.248832 3.837144 5.515062 4.667687 3.429104 2.409777 8.303178 6.874349 10.310406 9.184514 0.000000 5.592500 2.046616 7.609106 10.603511 10.543226 6.041353 4.249477 4.777769 3.371357 6.460740 7.030093 8.293669 7.002028 9.329691 8.212402 9.297157 1.103719 2.126147 11.100621 12.567712 3.255666 4.139634 5.174820 4.251789 4.029603 3.595866 8.584420 6.222336 10.309574 8.436784 1.794918 0.000000 11.086988 11.642877 9.923562 3.327773 2.621753 8.820742 10.971940 9.509852 11.552143 9.851211 7.412349 7.011197 6.602948 5.700999 5.192556 4.630049 13.001068 13.464986 2.146747 1.099248 13.975692 11.687749 9.459690 9.265176 11.005319 12.584698 7.870378 7.203152 5.674888 4.772140 13.753567 13.058630 0.000000 10.383966 11.514581 8.957563 2.632881 3.179109 8.211749 10.493459 9.104977 11.205383 9.066087 6.794261 6.135924 6.264531 4.766298 4.934545 4.009018 12.904341 13.277716 2.158281 1.103732 13.720405 11.213655 9.054753 9.058713 10.659292 12.174648 6.855846 7.049856 4.511692 4.854588 13.614475 13.112767 1.803064 0.000000 10.403011 11.174780 9.009448 2.638691 3.174867 8.210545 10.450507 9.098496 10.928792 9.091843 6.795700 6.142221 6.263145 4.774770 4.932976 4.012544 12.601766 13.165356 2.158044 1.103762 13.755601 11.279348 9.233616 8.887934 10.255768 11.903725 6.866898 7.047342 4.525604 4.850022 13.241662 12.749611 1.802798 1.777456 0.000000 5.443558 4.614799 7.709094 11.831086 11.962345 6.643051 4.521567 5.394528 4.859836 6.657891 7.874502 9.095977 8.082939 10.295210 9.422027 10.443957 3.785160 2.309068 12.453317 13.937171 1.075639 3.498591 5.154527 5.700081 5.962664 4.699075 9.205186 7.351396 11.239466 9.762960 4.278878 4.287391 14.497232 14.188100 14.342054 0.000000 0.6724012 0.1113127 0.0998493 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 9833 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1009.73437703654 -1009.51206665974 0.222310376804 -1009.97013327114 -0.458066611401 -1010.04428005502 -0.074146783881 -1010.12064091317 -0.076360858152 -1010.12737144041 -0.006730527238 -1010.12883423757 -0.001462797163 -1010.12899860804 -0.000164370468 -1010.12902500036 -0.000026392316 -1010.12896183664 0.000063163716 -1010.12896134396 0.000000492681 -1010.12896225597 -0.000000912016 -1010.12896232350 -0.000000067525 -1010.12896237342 -0.000000049924 -1010.12896237749 -0.000000004065 -1010.12896237758 -0.000000000096 -1010.12896237761 -0.000000000028 -1010.12896238 17 1.005455025603e+03 -5.463972496898e+03 1.896311446104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.51598286e-01 7.58316132e-01 9.46032110e-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 32 33 34 35 36 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000000435 -0.000040983 0.000048208 0.000020188 -0.000065184 0.000045806 -0.000001027 0.000005433 -0.000000971 0.000000823 0.000050549 -0.000046122 0.000001374 0.000014030 -0.000011547 -0.000000181 0.000019726 -0.000003388 -0.000001371 0.000015654 -0.000022349 -0.000005903 0.000014019 -0.000019991 0.000006071 0.000072096 0.000033948 0.000011472 -0.000002577 -0.000005585 0.000001292 0.000012966 -0.000012273 0.000001070 0.000009134 -0.000008426 -0.000001049 -0.000002157 0.000000412 0.000000042 -0.000007200 0.000005782 -0.000000265 0.000024482 -0.000021726 -0.000000474 -0.000035396 0.000032367 0.000072394 -0.000040064 0.000088685 0.001511004 0.010241064 -0.018987709 -0.000001384 -0.000033986 0.000028931 -0.000000111 0.000004697 -0.000004473 -0.001583486 -0.010398332 0.019228556 0.000010937 0.000021323 -0.000007887 -0.000017929 -0.000046119 -0.000006646 0.000012185 0.000003334 0.000032780 0.000003665 0.000000799 -0.000006848 0.000000795 -0.000011301 0.000009927 0.000000349 0.000001723 -0.000001626 -0.000000321 -0.000002888 0.000001679 0.000000043 0.000003250 -0.000003372 -0.000000732 -0.000008914 0.000007034 -0.000049002 0.000035151 0.000017404 -0.000020876 -0.000069248 -0.000012968 -0.000000799 0.000003716 0.000009558 0.000000470 -0.000009687 -0.000005932 -0.000000041 0.000010194 -0.000009241 0.000030342 0.000210696 -0.000391996 0.019228556 0.002963238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.12975667338 -1010.12976964647 -0.000012973088 -1010.12976955572 0.000000090753 -1010.12976968781 -0.000000132091 -1010.12976970521 -0.000000017404 -1010.12976970636 -0.000000001152 -1010.12976970653 -0.000000000171 -1010.12976970652 0.000000000010 -1010.12976971 8 1.005410114701e+03 -5.449144989282e+03 1.888958648808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13246 0.85920 0.95613 0.91379 1.04731 1.13186 1.21833 0.25695 0.33666 0.39692 1.13242 0.85936 0.94870 0.90401 1.03015 1.11169 1.25832 0.25974 0.33168 0.42278 1.13252 0.85916 0.97663 0.85169 1.24255 1.07653 1.06387 0.40047 0.31292 0.32222 1.13233 0.85934 0.94746 0.89000 1.04045 1.19446 1.20406 0.23434 0.38472 0.39110 1.13254 0.85916 0.97726 0.85725 1.27966 1.05300 1.04502 0.39025 0.33118 0.30598 1.15912 0.83110 0.81568 0.72041 0.96408 1.06332 1.07310 0.14955 0.24987 0.25123 1.17446 0.81389 0.74820 0.58188 0.92207 0.75784 0.86445 0.07457 0.03768 0.11139 1.17428 0.81422 0.73393 0.65533 0.80667 0.94193 0.90189 0.04858 0.18323 0.15512 1.17443 0.81411 0.74887 0.61595 0.96143 0.75810 0.86703 0.19986 0.06943 0.12591 1.17450 0.81426 0.79737 0.14713 0.80497 0.83703 0.83176 0.10919 0.13008 0.11542 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0.51121 0.23194 0.50605 0.19148 0.50815 0.26425 0.50788 0.23678 0.50519 0.24864 0.50255 0.24470 0.50254 0.24487 0.49686 0.21879 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.249607 -0.258851 -0.238554 -0.278270 -0.231291 -0.277458 -0.086438 -0.415171 -0.335106 0.238286 0.423911 -0.318946 -0.344510 -0.410646 -0.335661 0.361656 -0.381256 0.212344 0.258441 -0.749844 -0.466828 0.266169 0.255017 0.269714 0.232515 0.231272 0.303777 0.247212 0.256851 0.302476 0.227597 0.255346 0.246172 0.252749 0.252589 0.284342 0.00000 7.49272776e-01 9.31254741e-01 6.33653509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9045 2.3670 1.6106 3.4386 -85.4582 -134.8961 -125.0421 10.3424 11.2092 -11.7051 29.6739 -19.7640 -9.9100 10.3424 11.2092 -11.7051 -32.4668 9.4793 -36.1982 20.1196 3.7823 -17.1240 45.1850 -7.9075 1.7211 -13.7284 -9244.4659 -1305.3040 -900.3994 75.0181 342.9098 185.1717 -358.6775 303.2180 -361.2030 -2082.1806 -1988.4220 -407.8411 -309.1986 157.2361 46.1586 0 -1010.1297697 6.92E-9 1.9E-5 22.0618423,-14.6940345,-7.3678079,7.6893112,8.3337332,-8.7024431 C01 [X(C15H15N1O5)] 0.7492728 0.9312547 0.6336535 @ -0.000022336 -0.000018951 -0.000004394 -0.000015782 0.000005736 0.000006247 -0.000016705 -0.000013175 -0.000012989 0.000039814 -0.000023664 -0.000009390 -0.000003949 -0.000011598 -0.000022950 -0.000013121 0.000011456 -0.000027405 -0.000002354 -0.000000708 -0.000016227 -0.000025169 0.000054711 0.000029697 -0.000004681 -0.000028242 -0.000000634 0.000053476 0.000009138 0.000045463 -0.000000907 -0.000016867 0.000016319 0.000010313 0.000012086 -0.000010637 -0.000007744 -0.000000830 0.000013069 0.000001587 -0.000005280 0.000005666 0.000004668 0.000003839 -0.000000868 -0.000017400 -0.000000208 -0.000001950 0.000036907 0.000014831 -0.000002210 0.000008374 -0.000051065 0.000055624 -0.000006727 0.000019859 0.000030792 -0.000010789 -0.000046099 0.000026281 -0.000001744 0.000024394 -0.000063079 -0.000001165 0.000007446 -0.000002069 0.000016226 -0.000018029 -0.000008112 0.000004390 -0.000015179 -0.000015625 0.000005236 0.000004679 0.000002372 0.000005315 0.000005951 -0.000007899 0.000003057 -0.000007060 0.000005629 0.000000296 0.000002494 -0.000004712 0.000000628 -0.000001776 0.000002110 -0.000000899 0.000000243 0.000001921 -0.000011161 -0.000001378 -0.000004679 -0.000005402 0.000000433 -0.000010819 -0.000017270 0.000015228 -0.000008316 0.000009917 0.000017067 0.000004823 0.000003155 0.000014332 -0.000001492 -0.000018054 0.000036187 -0.000009560 274.1641999999998 AuxInfo=1/0/N:21,20,18,12,13,14,15,17,8,9,19,11,16,7,10,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:36OOO1OO1NCCCC3C3C3C3C3C3C3CC2C3CC2HHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s4s14s15;s2;s17;s4s5;s19;s18;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000206356 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,20,18,12,13,14,15,17,8,9,19,11,16,7,10,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:36OOO1OO1NCCCC3C3C3C3C3C3C3CC2C3CC2HHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s4s14s15;s2;s17;s4s5;s19;s18;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13234.inp" -scrdir="/scratch/" chk=000206356-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206356 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 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 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| 0.000147 0.000047 0.068698 0.018263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.280013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.6464296201 240 564 240 76 76 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 36 36 36 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 0 274.1641999999998 AuxInfo=1/0/N:21,20,18,12,13,14,15,17,8,9,19,11,16,7,10,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:36OOO1OO1NCCCC3C3C3C3C3C3C3CC2C3CC2HHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s4s14s15;s2;s17;s4s5;s19;s18;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758731 0.000000 2.335963 5.613265 0.000000 7.889831 8.936340 6.601840 0.000000 8.949340 9.206950 8.177316 2.356818 0.000000 2.293144 4.107583 2.398175 5.682723 6.659140 0.000000 1.491747 2.474134 3.558212 7.956739 8.637319 2.363745 0.000000 2.407221 3.018968 3.604939 6.597858 7.126701 1.479659 1.548651 0.000000 2.449856 1.473306 4.327843 8.595003 9.231469 3.299143 1.542188 2.578750 0.000000 1.424055 4.485020 1.244736 6.594221 7.852994 1.404211 2.375339 2.390443 3.287526 0.000000 3.675955 5.155938 3.039481 4.256110 5.335823 1.426730 3.740360 2.542118 4.541931 2.520174 0.000000 4.386973 6.345574 2.919723 3.691851 5.349724 2.490347 4.828023 3.852598 5.560608 3.001653 1.423986 0.000000 4.721086 5.357837 4.440510 3.786843 4.269158 2.457277 4.387497 2.907186 5.124072 3.781275 1.419791 2.448709 0.000000 5.779365 7.451808 4.260039 2.376479 4.330392 3.764186 6.121000 4.989098 6.808753 4.403877 2.447296 1.404667 2.807910 0.000000 6.051052 6.642606 5.431637 2.534782 2.898640 3.760847 5.793809 4.317402 6.469924 4.983887 2.469370 2.844063 1.411107 2.452064 0.000000 6.485735 7.582294 5.346374 1.430551 2.948497 4.258632 6.527173 5.177950 7.199548 5.223038 2.832265 2.447480 2.430283 1.412481 1.412574 0.000000 4.640678 1.475195 6.743794 10.349318 10.514059 5.393241 3.387178 4.194585 2.485538 5.627548 6.523414 7.734502 6.698063 8.872338 7.995411 8.989761 0.000000 4.599424 2.486481 6.878475 10.780099 10.933755 5.601374 3.385534 4.306094 3.082441 5.746970 6.821199 8.069021 7.016937 9.255914 8.365073 9.389244 1.476230 0.000000 8.944190 9.598822 7.859970 1.410261 1.248447 6.674550 8.833863 7.384136 9.444813 7.724814 5.269073 4.950729 4.478635 3.722774 3.074982 2.521277 10.971056 11.409852 0.000000 10.250229 11.039628 8.963299 2.377763 2.467767 8.016471 10.239784 8.822754 10.836097 8.969064 6.592672 6.062560 5.930890 4.712461 4.545571 3.765077 12.431593 12.894363 1.512735 0.000000 4.933242 3.594640 7.240738 11.292293 11.434045 6.068877 3.862190 4.778157 3.962965 6.140800 7.309718 8.553054 7.514511 9.754369 8.868000 9.897026 2.709590 1.233437 11.920282 13.409318 0.000000 2.102673 2.791172 4.319085 8.741473 9.293820 3.227912 1.099139 2.216521 2.188932 3.193070 4.568983 5.695183 5.094850 6.969876 6.501478 7.315471 3.254326 2.782092 9.562148 10.992247 2.966963 0.000000 3.033244 3.705394 4.188226 6.686463 7.025458 2.138029 2.217632 1.106284 3.458796 3.042677 2.917540 4.246295 3.001182 5.264897 4.339415 5.306159 4.665667 4.482697 7.371410 8.829408 4.711556 2.404361 0.000000 3.269607 2.576098 4.389756 6.526369 6.815233 2.151978 2.193035 1.103355 2.603289 3.221721 2.837154 4.195012 2.821435 5.169756 4.149598 5.154582 3.877995 4.280139 7.182895 8.647799 4.953689 2.869600 1.796557 0.000000 2.689511 2.072207 4.003995 8.027957 8.796150 3.099235 2.180843 2.792657 1.105174 3.109482 4.162851 5.027327 4.824577 6.225969 6.076542 6.676800 3.300073 4.124804 8.922739 10.258108 5.057420 3.097688 3.845828 2.667890 0.000000 2.694326 2.144787 4.679139 9.564010 10.299269 4.138409 2.183414 3.528753 1.106909 3.795360 5.453094 6.358877 6.154791 7.663833 7.507413 8.166440 2.563181 3.026490 10.469363 11.838142 3.838019 2.513557 4.324255 3.688609 1.800989 0.000000 4.110369 6.569569 2.185178 4.547003 6.376588 2.731793 4.868217 4.207243 5.575226 2.691242 2.183428 1.091319 3.440057 2.170532 3.935341 3.436721 7.913835 8.221766 5.879239 6.870284 8.682357 5.742614 4.692516 4.698633 5.017338 6.220206 0.000000 4.740719 4.768877 4.980913 4.675987 4.698021 2.695970 4.078778 2.539302 4.789846 4.095906 2.190871 3.448628 1.093588 3.901257 2.150819 3.410298 6.016924 6.291182 5.151818 6.651749 6.778008 4.651930 2.467312 2.242398 4.663749 5.859620 4.357451 0.000000 6.495999 8.390924 4.688166 2.535440 4.801270 4.659382 7.000148 5.972379 7.658298 5.080085 3.443591 2.174057 3.901804 1.094045 3.434367 2.165087 9.816768 10.214715 3.943854 4.607201 10.709893 7.864085 6.273989 6.195818 7.017327 8.447721 2.509443 4.995002 0.000000 6.894491 7.061293 6.466662 2.822709 2.225797 4.632500 6.462079 4.935553 7.093232 5.930952 3.455103 3.934008 2.176389 3.443269 1.089949 2.181709 8.351608 8.722387 2.826953 4.337035 9.218330 7.091465 4.837009 4.619651 6.757129 8.168386 5.025279 2.472957 4.336479 0.000000 4.918030 2.125087 6.988675 11.020063 11.325655 5.954217 3.900821 4.922992 2.736388 5.981353 7.137678 8.241631 7.457949 9.426289 8.759587 9.658583 1.110150 2.121397 11.712697 13.142432 3.248832 3.837144 5.515062 4.667686 3.429104 2.409777 8.303178 6.874348 10.310405 9.184514 0.000000 5.592500 2.046616 7.609106 10.603511 10.543226 6.041353 4.249477 4.777769 3.371357 6.460740 7.030093 8.293669 7.002028 9.329691 8.212402 9.297156 1.103719 2.126147 11.100620 12.567713 3.255666 4.139634 5.174820 4.251789 4.029603 3.595866 8.584421 6.222336 10.309574 8.436784 1.794917 0.000000 11.086988 11.642877 9.923562 3.327773 2.621754 8.820743 10.971941 9.509853 11.552144 9.851211 7.412350 7.011198 6.602949 5.701000 5.192556 4.630050 13.001069 13.464986 2.146748 1.099248 13.975692 11.687749 9.459690 9.265177 11.005319 12.584698 7.870379 7.203152 5.674888 4.772140 13.753567 13.058630 0.000000 10.383966 11.514580 8.957563 2.632880 3.179109 8.211749 10.493459 9.104977 11.205383 9.066087 6.794261 6.135923 6.264531 4.766298 4.934545 4.009018 12.904341 13.277716 2.158281 1.103732 13.720404 11.213655 9.054753 9.058713 10.659291 12.174647 6.855845 7.049856 4.511692 4.854588 13.614474 13.112767 1.803064 0.000000 10.403010 11.174779 9.009447 2.638690 3.174867 8.210545 10.450506 9.098496 10.928791 9.091843 6.795700 6.142220 6.263145 4.774770 4.932976 4.012544 12.601766 13.165355 2.158043 1.103762 13.755600 11.279348 9.233615 8.887934 10.255767 11.903724 6.866897 7.047342 4.525604 4.850022 13.241661 12.749610 1.802799 1.777457 0.000000 5.443558 4.614799 7.709094 11.831086 11.962345 6.643051 4.521567 5.394528 4.859836 6.657891 7.874502 9.095978 8.082938 10.295210 9.422027 10.443957 3.785160 2.309068 12.453317 13.937172 1.075639 3.498590 5.154528 5.700081 5.962664 4.699075 9.205186 7.351396 11.239466 9.762961 4.278878 4.287391 14.497232 14.188100 14.342054 0.000000 C15H15NO5 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 0 274.1641999999998 AuxInfo=1/0/N:21,20,18,12,13,14,15,17,8,9,19,11,16,7,10,6,5,3,2,4,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,17.1,18.1/rA:36OOO1OO1NCCCC3C3C3C3C3C3C3CC2C3CC2HHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s4s14s15;s2;s17;s4s5;s19;s18;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6724012 0.1113127 0.0998493 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= 12246 NPrTT= 63321 LenC2= 9833 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1009.73742600483 -1009.52331541587 0.214110588960 -1009.97762225257 -0.454306836693 -1010.05568375898 -0.078061506417 -1010.12111470416 -0.065430945173 -1010.12822861558 -0.007113911425 -1010.12946408970 -0.001235474114 -1010.12961107438 -0.000146984686 -1010.12963454790 -0.000023473522 -1010.12975249648 -0.000117948581 -1010.12975216425 0.000000332233 -1010.12975285117 -0.000000686915 -1010.12975290448 -0.000000053312 -1010.12975294563 -0.000000041151 -1010.12975294942 -0.000000003790 -1010.12975294952 -0.000000000099 -1010.12975294951 0.000000000012 -1010.12975294953 -0.000000000027 -1010.12975295 18 1.005410273024e+03 -5.449145368046e+03 1.888958912453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207160. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D+02 1.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.37D+02 2.67D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.78D-01 1.45D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.11D-04 2.06D-03. 86 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.69D-08 1.87D-05. 12 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.13D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.01D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.188 -9.874 175.064 -16.583 -8.899 119.808 408.494 -21.424 373.040 -43.253 -26.072 217.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2600.600S 2017-12-11T22:57:12.000+01:00 -18.82189 -18.81055 -18.79455 -18.77171 -18.75810 -14.06473 -10.05425 -10.04382 -9.99301 -9.98283 -9.97448 -9.96749 -9.96504 -9.96286 -9.93821 -9.93116 -9.91917 -9.91554 -9.91498 -9.91381 -9.91100 -1.02382 -1.02013 -0.96095 -0.94965 -0.94731 -0.88861 -0.78714 -0.74206 -0.72150 -0.71332 -0.69125 -0.68129 -0.66505 -0.63372 -0.61168 -0.58336 -0.55629 -0.54989 -0.51598 -0.50752 -0.49049 -0.47960 -0.46240 -0.46065 -0.44821 -0.44272 -0.43855 -0.43218 -0.42830 -0.41316 -0.40025 -0.39780 -0.38892 -0.38676 -0.38263 -0.38007 -0.37251 -0.36708 -0.36120 -0.35247 -0.33480 -0.32710 -0.32090 -0.30948 -0.30697 -0.30306 -0.27157 -0.26771 -0.25996 -0.25881 -0.23918 -0.23728 -0.23402 -0.23319 -0.19640 -0.06615 -0.04773 -0.04555 -0.03763 -0.01368 0.00003 0.01577 0.05409 0.06530 0.07121 0.07639 0.08050 0.08607 0.09630 0.10192 0.10300 0.11126 0.11265 0.12236 0.12538 0.13078 0.13554 0.14789 0.15165 0.15785 0.16012 0.16583 0.16915 0.17015 0.17462 0.18124 0.19184 0.20003 0.20605 0.21784 0.22629 0.23038 0.23527 0.24086 0.24548 0.24885 0.25895 0.26361 0.26711 0.26887 0.27470 0.28058 0.29272 0.29801 0.30634 0.30765 0.31231 0.31433 0.32827 0.33491 0.34131 0.34393 0.35059 0.36126 0.36607 0.36680 0.37630 0.38189 0.38713 0.39189 0.40171 0.40642 0.40797 0.41567 0.42633 0.42982 0.43419 0.44693 0.46339 0.47620 0.48674 0.49061 0.49743 0.51252 0.52072 0.53579 0.54794 0.55477 0.58023 0.60226 0.61745 0.62342 0.64967 0.66753 0.67405 0.69717 0.70495 0.71317 0.71616 0.75330 0.77705 0.78586 0.79991 0.80220 0.80858 0.82189 0.84254 0.85219 0.85815 0.87138 0.88142 0.88819 0.90180 0.92639 0.93123 0.93907 0.95245 0.95871 0.96925 0.98210 1.00602 1.04145 1.04610 1.04876 1.05538 1.06105 1.08456 1.09730 1.11094 1.11908 1.14599 1.16346 1.18469 1.22974 1.23843 1.27532 1.29578 1.30149 1.31026 1.37318 1.38673 1.45741 1.49591 1.63971 1.65862 1.66814 1.71979 1.75838 22.26873 22.31083 22.36434 22.38545 22.46400 22.54430 22.54704 22.56949 22.57388 22.60437 22.61681 22.62334 22.71943 22.72877 22.77300 31.50775 41.48581 41.50169 41.50568 41.51716 41.55072 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 O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.249606 -0.258823 -0.238598 -0.278318 -0.231296 -0.277499 -0.086401 -0.415112 -0.335313 0.238320 0.423780 -0.318986 -0.344298 -0.410582 -0.335881 0.361925 -0.381253 0.212453 0.258423 -0.749910 -0.466868 0.266147 0.255013 0.269718 0.232566 0.231319 0.303774 0.247185 0.256853 0.302460 0.227581 0.255335 0.246184 0.252766 0.252607 0.284333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.249606 -0.258823 -0.238598 -0.278318 -0.231296 -0.277499 0.179746 0.109619 0.128572 0.238320 0.423780 -0.015212 -0.097112 -0.153729 -0.033421 0.361925 0.101663 0.212453 0.258423 0.001647 -0.182535 0.00000 -7.03851516e-01 -1.15523573e+00 -1.21624050e-02 2.78188153e+02 -9.87408612e+00 1.75063803e+02 -1.65831049e+01 -8.89875329e+00 1.19807951e+02 -6.1615 -4.5875 -0.0009 -0.0005 0.0003 2.4218 9.2415 19.5675 26.8878 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2165 19.3800 26.8693 47.6140 50.8011 66.9627 72.8018 80.2794 94.6202 106.7887 135.9228 181.2360 185.3332 218.7234 235.0632 261.0069 303.0732 306.2104 319.9172 368.0726 389.4227 399.5697 409.7340 414.8049 435.9157 526.4484 533.9793 551.2096 554.6064 569.8317 622.3106 636.5513 665.6618 675.1822 683.2244 704.0687 718.4654 729.1999 766.5192 824.1142 835.1919 853.5897 864.0074 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