Gaussian 09 GINC-KIMIK2035 CBGUSER 000061403 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32760.inp" -scrdir="/scratch/" chk=000061403.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000061403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 4 5 4 7 5 6 16 17 9 18 19 20 10 11 8 21 22 12 23 24 25 26 27 13 28 14 29 30 31 32 15 33 15 34 35 1.4296 1.4212 1.4336 1.4215 1.5248 1.5095 1.0977 1.0969 1.5236 1.0969 1.0959 1.0939 1.3861 1.3859 1.521 1.0959 1.0962 1.5182 1.0967 1.0966 1.0959 1.0957 1.0938 1.395 1.0862 1.395 1.0862 1.0947 1.0945 1.0947 1.3948 1.0861 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 4 5 5 5 6 6 16 1 1 1 2 2 9 1 1 1 3 3 19 3 3 10 2 2 2 8 8 21 7 7 7 12 12 23 4 4 4 25 25 26 6 6 13 6 6 14 8 8 8 30 30 31 10 10 15 11 11 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 5 7 6 16 17 16 17 17 2 9 18 9 18 18 3 19 20 19 20 20 10 11 11 8 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 30 31 32 31 32 32 15 33 33 15 34 34 14 35 35 112.9788 112.262 112.3452 109.6302 109.8419 108.8334 109.7796 106.2189 111.1313 109.2925 110.2832 106.7595 108.8929 110.4249 109.7539 109.3962 111.4332 109.4932 107.8431 108.887 119.3569 119.3637 121.2795 108.8602 110.0358 109.4865 109.4861 110.1567 108.8069 111.8451 109.6006 109.602 109.8068 109.8655 105.9488 111.0287 110.5471 112.3403 107.3272 108.1151 107.2712 119.3613 121.1696 119.469 119.3608 121.2578 119.3815 111.0111 110.2784 110.9988 108.0646 108.3042 108.0765 119.995 120.0104 119.9946 119.9997 120.0032 119.9971 120.0038 120.0054 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 5 4 4 4 7 7 7 4 4 4 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 1 1 1 2 2 2 18 18 18 3 3 11 11 3 3 10 10 2 2 2 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 28 28 6 6 29 29 10 10 33 33 11 11 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 5 5 5 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 9 18 3 19 20 1 9 18 8 21 22 1 19 20 1 19 20 1 19 20 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 12 23 24 12 23 24 12 23 24 30 31 32 30 31 32 30 31 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35 -177.5731 -60.0034 61.5676 -179.9955 -59.8412 60.6157 -60.9052 179.9964 60.769 -179.999 60.0151 -59.5254 -61.7243 178.1804 59.8418 59.4187 -60.6766 -179.0152 175.7759 55.6806 -62.658 -90.02 90.0045 148.3811 -31.5944 32.515 -147.4605 -46.2033 -165.2061 75.0036 74.0825 -44.9203 -164.7106 -167.6886 73.3085 -46.4818 -179.976 0.1413 -0.001 -179.8837 179.9824 -0.0197 0.0074 -179.9947 -179.3855 -57.3616 58.5152 -59.0597 62.9642 178.841 60.5549 -177.4212 -61.5444 60.324 -179.9379 -60.1928 -61.5815 58.1565 177.9017 -177.7279 -57.9898 61.7554 -0.0043 -179.9679 179.8804 -0.0832 -0.0085 179.9819 179.9935 -0.0161 0.0032 -179.9838 179.9668 -0.0202 0.0033 179.9903 -179.9871 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7734 LenP2D= 24974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.01D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00245 0.00408 0.00507 0.00518 0.00583 0.01108 0.01276 0.01316 0.01664 0.02154 0.02157 0.02158 0.02174 0.02187 0.02215 0.02256 0.02280 0.03725 0.04264 0.04957 0.05419 0.05468 0.05571 0.05606 0.05629 0.05681 0.05715 0.05832 0.05857 0.05964 0.06698 0.08291 0.09516 0.09899 0.11078 0.11254 0.12129 0.12931 0.13569 0.13810 0.15732 0.15877 0.15960 0.15997 0.16000 0.16002 0.16004 0.16010 0.16041 0.16057 0.16433 0.19281 0.20456 0.21484 0.21985 0.22005 0.22088 0.22498 0.22974 0.24026 0.25583 0.26038 0.27953 0.30123 0.30353 0.30607 0.31302 0.32593 0.33931 0.33973 0.34057 0.34059 0.34109 0.34124 0.34162 0.34194 0.34218 0.34279 0.34297 0.34309 0.34346 0.34523 0.34802 0.35243 0.35272 0.35276 0.35439 0.35540 0.38767 0.40184 0.41405 0.42341 0.42908 0.43384 0.46455 0.46919 0.47901 0.49071 RFO step: Lambda=-2.85131545D-08. 1 2 3 0.00247425 0.00000210 0.00000000 0.00000097 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.80283 2.78247 2.71519 2.79411 2.90978 2.88074 2.09400 2.09201 2.88370 2.11656 2.10395 2.09950 2.68095 2.68562 2.89332 2.09312 2.10539 2.91843 2.09000 2.09076 2.08340 2.08569 2.08618 2.67293 2.07432 2.66941 2.06864 2.09061 2.08736 2.09119 2.67060 2.07155 2.67412 2.07179 2.07120 1.98441 1.98774 2.00622 1.86852 1.88233 1.92849 1.90750 1.86509 1.88557 1.94127 1.87634 1.87602 1.92645 1.95737 1.88835 1.90687 1.93116 1.91755 1.92719 1.89273 2.09920 2.11570 2.06828 1.87515 1.90701 1.90713 1.94383 1.93459 1.89574 1.95332 1.89435 1.90008 1.92481 1.92463 1.86413 1.90545 1.92888 1.92915 1.90033 1.89827 1.90128 2.11225 2.08423 2.08670 2.10397 2.07419 2.10497 1.94304 1.93463 1.94335 1.87952 1.88102 1.87947 2.09458 2.09248 2.09612 2.10258 2.08859 2.09201 2.08471 2.09882 2.09965 2.59874 -1.62945 0.51966 -3.11655 -1.02936 1.05329 -1.14152 3.04519 0.90549 3.13662 1.02548 -1.04648 -1.30958 2.89315 0.80623 0.83958 -1.24087 2.95539 2.84114 0.76069 -1.32624 -2.10611 1.04168 2.06028 -1.07512 0.01271 -3.12269 -1.06923 3.12424 1.01811 0.99153 -1.09818 3.07887 3.11201 1.02230 -1.08384 -3.13683 0.00217 -0.00127 3.13773 3.13789 -0.01613 0.00238 3.13155 3.12705 -1.02786 0.99507 -1.06833 1.05995 3.08287 1.04446 -3.11045 -1.08753 1.04959 3.14134 -1.04994 -1.06112 1.03063 3.12253 -3.11571 -1.02396 1.06794 0.00021 3.14038 -3.13878 0.00139 -0.00246 3.14158 -3.13141 0.01263 -0.00024 3.13963 -3.14041 -0.00053 0.00136 -3.13851 3.14050 0.00063 -0.00001 -0.00007 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00014 -0.00016 -0.00006 -0.00002 0.00006 0.00000 0.00002 -0.00004 0.00004 0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00007 0.00004 -0.00008 -0.00005 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00007 -0.00004 0.00010 -0.00003 0.00005 -0.00002 -0.00006 -0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00007 0.00002 0.00003 -0.00003 -0.00001 0.00009 -0.00002 -0.00001 -0.00001 0.00005 0.00006 -0.00004 -0.00005 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00024 -0.00031 -0.00034 0.00117 0.00118 0.00114 -0.00040 -0.00038 -0.00034 -0.00057 -0.00050 -0.00055 -0.00012 -0.00013 -0.00002 -0.00015 -0.00016 -0.00006 -0.00008 -0.00009 0.00001 -0.00082 -0.00090 -0.00087 -0.00095 -0.00080 -0.00088 -0.00121 -0.00122 -0.00119 -0.00123 -0.00124 -0.00122 -0.00121 -0.00122 -0.00120 0.00000 0.00002 0.00008 0.00010 -0.00003 -0.00001 -0.00010 -0.00009 0.00054 0.00048 0.00051 0.00054 0.00048 0.00051 0.00055 0.00049 0.00052 0.00021 0.00021 0.00019 0.00026 0.00027 0.00025 0.00029 0.00030 0.00028 -0.00007 0.00001 -0.00009 -0.00001 0.00013 -0.00005 0.00011 -0.00007 0.00009 0.00006 0.00001 -0.00002 -0.00012 -0.00009 0.00006 0.00009 -0.00001 -0.00007 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00001 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00008 0.00005 -0.00003 -0.00008 0.00006 -0.00004 0.00004 -0.00003 0.00003 -0.00022 0.00021 0.00003 -0.00001 0.00005 0.00010 0.00002 -0.00006 -0.00001 -0.00010 -0.00003 0.00007 -0.00004 0.00006 0.00002 -0.00002 -0.00005 0.00003 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00010 0.00009 -0.00001 0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00006 0.00007 0.00004 -0.00004 -0.00002 -0.00009 0.00006 -0.00003 0.00004 -0.00020 0.00015 0.00010 -0.00006 0.00015 0.00007 0.00007 -0.00008 -0.00007 -0.00014 -0.00004 0.00004 0.00000 0.00008 0.00005 -0.00004 -0.00012 0.00005 -0.00001 -0.00003 -0.00009 0.00010 -0.00001 -0.00001 0.00003 0.00002 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00006 -0.00005 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00015 0.00004 -0.00014 0.00211 0.00214 0.00205 -0.00038 -0.00049 -0.00058 -0.00089 -0.00082 -0.00081 -0.00037 -0.00049 -0.00023 -0.00032 -0.00045 -0.00018 -0.00026 -0.00038 -0.00012 -0.00090 -0.00084 -0.00098 -0.00093 -0.00098 -0.00092 -0.00172 -0.00164 -0.00164 -0.00164 -0.00157 -0.00157 -0.00145 -0.00137 -0.00137 0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00009 0.00005 -0.00004 0.00101 0.00092 0.00096 0.00105 0.00096 0.00100 0.00098 0.00090 0.00094 0.00046 0.00048 0.00047 0.00060 0.00062 0.00060 0.00057 0.00059 0.00057 0.00002 0.00001 0.00003 0.00002 -0.00010 -0.00006 -0.00001 0.00004 -0.00006 -0.00004 -0.00005 -0.00003 0.00010 0.00008 0.00006 0.00004 2.80291 2.78226 2.71507 2.79404 2.90975 2.88079 2.09400 2.09201 2.88373 2.11660 2.10401 2.09956 2.68092 2.68564 2.89331 2.09314 2.10540 2.91845 2.09000 2.09075 2.08340 2.08569 2.08619 2.67294 2.07432 2.66938 2.06864 2.09060 2.08737 2.09120 2.67059 2.07155 2.67413 2.07179 2.07120 1.98436 1.98781 2.00628 1.86856 1.88228 1.92847 1.90740 1.86514 1.88554 1.94130 1.87614 1.87616 1.92656 1.95732 1.88850 1.90694 1.93124 1.91746 1.92713 1.89259 2.09916 2.11574 2.06828 1.87523 1.90706 1.90709 1.94371 1.93463 1.89573 1.95330 1.89426 1.90019 1.92480 1.92463 1.86416 1.90547 1.92884 1.92919 1.90028 1.89830 1.90128 2.11227 2.08424 2.08667 2.10396 2.07413 2.10502 1.94300 1.93466 1.94337 1.87954 1.88103 1.87943 2.09456 2.09248 2.09614 2.10258 2.08860 2.09200 2.08472 2.09884 2.09963 2.59860 -1.62942 0.51952 -3.11444 -1.02723 1.05534 -1.14191 3.04469 0.90491 3.13573 1.02466 -1.04729 -1.30995 2.89266 0.80600 0.83926 -1.24132 2.95521 2.84088 0.76030 -1.32635 -2.10701 1.04083 2.05930 -1.07605 0.01173 -3.12361 -1.07095 3.12260 1.01646 0.98989 -1.09975 3.07731 3.11056 1.02092 -1.08521 -3.13679 0.00219 -0.00128 3.13770 3.13789 -0.01622 0.00244 3.13151 3.12807 -1.02693 0.99603 -1.06728 1.06090 3.08387 1.04544 -3.10956 -1.08659 1.05006 -3.14136 -1.04948 -1.06053 1.03124 3.12313 -3.11514 -1.02337 1.06852 0.00023 3.14039 -3.13875 0.00141 -0.00257 3.14152 -3.13142 0.01267 -0.00031 3.13959 -3.14046 -0.00056 0.00147 -3.13843 3.14056 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.007838 0.002474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.234229e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 4 5 4 7 5 6 16 17 9 18 19 20 10 11 8 21 22 12 23 24 25 26 27 13 28 14 29 30 31 32 15 33 15 34 35 1.4832 1.4724 1.4368 1.4786 1.5398 1.5244 1.1081 1.107 1.526 1.12 1.1134 1.111 1.4187 1.4212 1.5311 1.1076 1.1141 1.5444 1.106 1.1064 1.1025 1.1037 1.104 1.4145 1.0977 1.4126 1.0947 1.1063 1.1046 1.1066 1.4132 1.0962 1.4151 1.0963 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 4 5 5 5 6 6 16 1 1 1 2 2 9 1 1 1 3 3 19 3 3 10 2 2 2 8 8 21 7 7 7 12 12 23 4 4 4 25 25 26 6 6 13 6 6 14 8 8 8 30 30 31 10 10 15 11 11 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 5 7 6 16 17 16 17 17 2 9 18 9 18 18 3 19 20 19 20 20 10 11 11 8 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 30 31 32 31 32 32 15 33 33 15 34 34 14 35 35 113.6986 113.8894 114.9479 107.0584 107.8493 110.4943 109.2914 106.8616 108.0349 111.2265 107.5065 107.4878 110.3776 112.1491 108.1945 109.2558 110.6475 109.8674 110.4199 108.4456 120.2751 121.2205 118.5035 107.4383 109.2636 109.2706 111.3734 110.8436 108.6177 111.9172 108.5383 108.8668 110.2837 110.2734 106.8068 109.1743 110.5164 110.5319 108.8811 108.7628 108.9354 121.0232 119.4173 119.5593 120.5483 118.8421 120.6057 111.3282 110.8464 111.3457 107.6883 107.7747 107.6859 120.0106 119.8905 120.0988 120.4692 119.6675 119.8632 119.445 120.2538 120.3012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 5 5 5 4 4 4 7 7 7 4 4 4 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 1 1 1 2 2 2 18 18 18 3 3 11 11 3 3 10 10 2 2 2 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 28 28 6 6 29 29 10 10 33 33 11 11 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 4 5 5 5 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 9 18 3 19 20 1 9 18 8 21 22 1 19 20 1 19 20 1 19 20 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 13 28 13 28 14 29 14 29 12 23 24 12 23 24 12 23 24 30 31 32 30 31 32 30 31 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 148.8971 -93.3607 29.7743 -178.5652 -58.9782 60.3489 -65.4046 174.4764 51.8807 179.7152 58.7555 -59.9591 -75.0335 165.7653 46.1934 48.1046 -71.0966 169.3315 162.7853 43.5841 -75.9878 -120.6712 59.6838 118.0452 -61.5998 0.7283 -178.9168 -61.2624 179.0057 58.3332 56.8107 -62.9212 176.4063 178.305 58.5732 -62.0993 -179.7273 0.1241 -0.0727 179.7787 179.7877 -0.9241 0.1365 179.4247 179.167 -58.8918 57.0132 -61.2107 60.7305 176.6354 59.8431 -178.2157 -62.3108 60.1373 -180.0143 -60.1573 -60.7978 59.0507 178.9077 -178.5169 -58.6685 61.1885 0.0123 179.9306 -179.8389 0.0794 -0.1411 179.9991 -179.4167 0.7235 -0.014 179.8877 -179.9321 -0.0305 0.0781 -179.8234 179.9377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361505 0.000000 2.410366 4.768648 0.000000 1.429650 1.433561 3.713921 0.000000 1.421232 3.640417 1.524818 2.377023 0.000000 2.936068 5.064263 1.509458 4.258639 2.520644 0.000000 2.826755 1.421542 5.038945 2.370642 4.154938 5.434367 0.000000 4.211530 2.394152 6.402710 3.699221 5.596014 6.594961 1.520965 0.000000 2.409255 2.374030 4.229339 1.523583 2.843947 4.550068 3.675946 4.758949 0.000000 3.959900 5.979852 2.500235 5.104748 3.333979 1.386097 6.564264 7.693480 5.004616 0.000000 3.160243 4.904191 2.500159 4.474537 3.333792 1.385905 5.059930 5.995632 4.979288 2.415949 0.000000 5.174805 3.750398 7.110993 4.886134 6.501106 7.364110 2.517265 1.518179 6.116609 8.581080 6.635097 0.000000 4.922245 6.663143 3.782149 6.001956 4.559355 2.400707 7.271106 8.212925 5.796600 1.394988 2.789837 9.108993 0.000000 4.305106 5.717378 3.782069 5.475881 4.559153 2.400543 5.948183 6.648935 5.774628 2.789736 1.394997 7.304908 2.415988 0.000000 5.064977 6.546835 4.281389 6.163247 5.061811 2.771931 7.000942 7.743384 6.144064 2.416007 2.416068 8.534372 1.394847 1.394843 0.000000 2.662064 4.896612 1.097727 4.004737 2.157479 2.133839 4.849024 6.183607 4.845102 3.338451 2.620961 6.670667 4.492999 3.988870 4.750689 0.000000 3.355468 5.706099 1.096947 4.524482 2.159593 2.145323 6.022191 7.430110 4.872342 2.641305 3.343859 8.128178 4.008102 4.502198 4.765580 1.755265 0.000000 2.081916 2.068007 4.057748 1.096910 2.660960 4.911115 2.624993 4.015575 2.165863 5.794176 5.239723 5.040885 6.826225 6.362260 7.074515 4.229839 4.727174 0.000000 2.062838 3.964600 2.154345 2.631507 1.095868 3.460139 4.340728 5.852050 3.236852 4.259329 4.277765 6.660874 5.555757 5.569854 6.107854 2.488852 2.459743 2.440396 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13226 0.85946 0.93600 0.89993 1.05311 1.13669 1.27025 0.20976 0.36258 0.39084 1.13233 0.85938 0.94399 0.89949 1.17878 1.13075 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AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363019 0.000000 2.440248 4.742026 0.000000 1.483194 1.436817 3.802038 0.000000 1.472420 3.631573 1.539787 2.474551 0.000000 3.138698 5.448714 1.524421 4.498812 2.583591 0.000000 2.907497 1.478577 4.875439 2.443627 3.955839 5.857368 0.000000 4.255227 2.426362 6.226864 3.747561 5.426638 7.102793 1.531080 0.000000 2.483428 2.389734 4.590685 1.525989 3.312060 4.873368 3.752849 4.801634 0.000000 4.481904 6.817103 2.552882 5.774434 3.680008 1.418696 7.227079 8.503500 6.022505 0.000000 3.103242 5.110226 2.567000 4.356475 3.191310 1.421171 5.723402 6.786955 4.487306 2.440644 0.000000 5.296168 3.819694 6.899325 4.985569 6.270054 7.924787 2.548428 1.544366 6.202539 9.282647 7.762168 0.000000 5.478991 7.717011 3.859841 6.713361 4.878619 2.466133 8.269730 9.464007 6.718432 1.414455 2.826126 10.328723 0.000000 4.417086 6.255351 3.864205 5.535739 4.516195 2.460867 6.989282 7.953017 5.379827 2.816325 1.412592 8.983029 2.442506 0.000000 5.456889 7.478638 4.376841 6.615867 5.223325 2.852481 8.170730 9.224856 6.442861 2.448972 2.454606 10.198997 1.413223 1.415082 0.000000 2.550212 4.595457 1.108099 3.963421 2.144729 2.175907 4.464271 5.685744 4.974451 3.267833 2.893402 6.200354 4.490519 4.221194 4.877228 0.000000 3.369462 5.600656 1.107043 4.595765 2.154405 2.159741 5.608798 7.005641 5.409264 2.611669 3.465299 7.543603 4.024644 4.620529 4.849976 1.779065 0.000000 2.110399 2.107046 3.984383 1.120034 2.505204 4.927750 2.657281 4.068869 2.207235 6.097421 5.071938 5.113230 7.163853 6.309132 7.259299 4.217448 4.549115 0.000000 2.118692 3.766982 2.185346 2.722251 1.113362 3.517384 3.782580 5.300865 3.810838 4.487231 4.256408 5.962688 5.782652 5.600964 6.255087 2.555760 2.388416 2.312098 0.000000 2.134488 4.118948 2.190666 2.753445 1.111009 2.758462 4.716272 6.186132 3.099951 3.607124 3.342036 7.152919 4.677947 4.471524 5.042459 3.073725 2.607929 2.726324 1.804626 0.000000 2.549292 2.119824 4.117792 2.697968 3.491593 5.142536 1.107631 2.192523 4.114299 6.500326 5.097330 2.828327 7.576577 6.408900 7.541620 3.539521 4.846919 2.975994 3.367308 4.425731 0.000000 3.348332 2.124805 5.133533 2.710068 4.071485 6.288458 1.114127 2.190755 4.060648 7.585115 6.360070 2.812093 8.725875 7.680469 8.771775 4.819667 5.693409 2.441049 3.611664 4.771885 1.804457 0.000000 4.316949 2.640143 6.278334 3.993087 5.632055 6.954133 2.155032 1.105982 4.878561 8.369545 6.445332 2.189180 9.207753 7.497224 8.826637 5.690116 7.163404 4.572969 5.709741 6.389029 2.516623 3.092041 0.000000 4.818273 2.629790 6.976195 3.990211 6.000657 7.822548 2.159591 1.106380 4.816248 9.220918 7.460991 2.189348 10.154048 8.583109 9.873568 6.553386 7.754641 4.243320 5.856440 6.624153 3.093806 2.527770 1.776201 0.000000 2.737247 2.604187 4.823882 2.156215 3.799672 4.846078 4.031294 4.866446 1.102490 6.026976 4.148862 6.333904 6.551738 4.873979 6.055210 5.114249 5.769805 3.107714 4.483772 3.676129 4.312542 4.592562 4.692358 4.926463 0.000000 3.440849 2.674673 5.602523 2.174248 4.230533 5.959596 4.032689 4.908384 1.103698 7.082152 5.584931 6.334075 7.771926 6.432039 7.486658 5.965754 6.361800 2.545395 4.542891 3.980830 4.639805 4.194283 5.089447 4.672866 1.794761 0.000000 2.735494 3.357616 4.341631 2.174641 3.093845 4.492913 4.597911 5.782538 1.103960 5.462439 4.260836 7.116760 6.118342 5.068956 5.949691 4.954978 5.045543 2.568189 3.679394 2.527048 4.815158 4.795070 5.884513 5.852538 1.793649 1.796566 0.000000 4.965954 7.328616 2.750094 6.225842 3.900456 2.178845 7.610951 8.956990 6.594625 1.097680 3.436711 9.627757 2.176574 3.913992 3.440448 3.496209 2.341211 6.366065 4.484176 3.824937 6.861564 7.832834 8.934351 9.687596 6.751207 7.612872 5.984006 0.000000 2.444204 4.170754 2.761067 3.618077 3.022381 2.172323 4.815885 5.784887 3.829294 3.429556 1.094675 6.820920 3.920747 2.183641 3.449050 2.841416 3.824300 4.472486 4.048342 3.350888 4.250289 5.553135 5.391823 6.444264 3.389682 4.906119 3.858567 4.336921 0.000000 5.184499 4.171358 6.459203 5.187544 6.063952 7.489939 2.821953 2.202680 6.504394 8.807079 7.391760 1.106304 9.863189 8.619179 9.783570 5.636509 7.064726 5.353462 5.776681 7.045119 2.651115 3.183824 2.554330 3.115579 6.593282 6.808033 7.340392 9.122676 6.511181 0.000000 6.252458 4.618074 7.908751 5.894001 7.305605 8.861427 3.508638 2.195290 6.995848 10.233769 8.595731 1.104584 11.224844 9.750823 11.011024 7.178932 8.588921 6.089308 7.045629 8.172897 3.837597 3.823819 2.535093 2.532725 7.032340 7.053546 7.969271 10.625036 7.613961 1.785105 0.000000 5.608024 4.163081 7.139073 5.182446 6.405451 8.303710 2.822508 2.203132 6.455548 9.620804 8.295000 1.106609 10.753913 9.582245 10.740702 6.507694 7.662193 5.069111 5.917418 7.256146 3.203687 2.630762 3.115799 2.557297 6.761783 6.499032 7.312117 9.861563 7.409305 1.787723 1.785324 0.000000 6.496319 8.763503 4.731051 7.711357 5.774520 3.455245 9.298769 10.521579 7.689621 2.178943 3.922326 11.354953 1.096219 3.438551 2.180074 5.384797 4.698084 8.093885 6.605234 5.505348 8.593441 9.707191 10.287355 11.214754 7.563542 8.719498 7.014848 2.502264 5.016932 10.865634 12.266021 11.749216 0.000000 4.851415 6.364114 4.740401 5.816909 5.226939 3.450617 7.194047 7.995785 5.508393 3.912662 2.174969 9.097297 3.436785 1.096346 2.179319 4.985318 5.592019 6.713196 6.324043 5.194030 6.696222 7.985769 7.418453 8.570533 4.808157 6.496009 5.323840 5.010333 2.512625 8.787240 9.772898 9.783806 4.346246 0.000000 6.462079 8.386463 5.472867 7.558878 6.287389 3.948511 9.140406 10.135177 7.256937 3.443849 3.447887 11.142893 2.181580 2.183763 1.096032 5.952403 5.924450 8.242839 7.330540 6.050328 8.537248 9.779286 9.673219 10.758483 6.786389 8.262507 6.751059 4.346862 4.355970 10.735339 11.914665 11.726287 2.515184 2.513989 0.000000 1.1534090 0.2151336 0.2095634 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= 185 185 185 185 186 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7554 LenP2D= 24282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.595134710987 -656.701407936066 -0.106273225079 -656.908305798566 -0.206897862500 -656.914051703498 -0.005745904931 -656.918882447647 -0.004830744150 -656.919089043328 -0.000206595681 -656.919114095043 -0.000025051715 -656.919116149589 -0.000002054546 -656.918998068263 0.000118081326 -656.918998437167 -0.000000368904 -656.918998379764 0.000000057403 -656.918998488735 -0.000000108971 -656.918998490868 -0.000000002133 -656.918998491007 -0.000000000138 -656.918998491009 -0.000000000002 -656.918998491042 -0.000000000033 -656.918998491 16 6.545383425466e+02 -3.512538054261e+03 1.210210211327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07186431e-02 -6.31617544e-01 -4.98480386e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003058646 0.030531927 -0.006894652 -0.015823628 -0.009856775 0.016374788 0.000594945 0.007457966 -0.005437233 0.002105657 -0.011853730 0.031471046 -0.014692835 -0.008014923 -0.012272994 0.014402926 -0.020698888 -0.021456253 0.010019151 0.019017074 -0.009549080 -0.000249096 -0.003051739 0.006025659 0.005938881 -0.006069836 0.010498239 -0.011885626 -0.004661242 0.008795952 0.004893380 0.016668062 0.000877027 0.002756416 0.003150094 -0.001948392 -0.010261196 -0.004376954 0.007556382 0.004280473 0.011397875 0.000736835 -0.006916433 0.008394581 0.008189561 0.004727603 0.001291343 -0.004421194 -0.001591841 -0.007217154 -0.000626880 0.006036372 -0.007885118 -0.012828745 0.003896262 -0.010407073 -0.006710962 -0.003031722 -0.005894834 0.007198252 -0.005196484 0.003154840 -0.006191411 0.006042054 -0.005718687 -0.009726042 -0.005249169 0.002264776 0.003775747 0.004187193 -0.004608905 0.003524749 -0.002682101 0.005368711 0.000373117 0.005325699 -0.000678651 0.001708954 -0.001792905 -0.005461464 -0.002212242 -0.001206482 -0.006989492 -0.002242219 0.005205191 -0.000937349 -0.003521043 -0.004144121 0.004237067 -0.004801406 0.004491710 0.005042672 0.001143281 0.004279618 -0.002790509 -0.005807229 -0.005813960 -0.001798182 0.003588276 0.001896511 0.006620200 0.000782527 -0.003601089 0.004374318 0.004027585 0.031471046 0.008557838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.936542759858 -656.936554169456 -0.000011409597 -656.936554086094 0.000000083362 -656.936554216313 -0.000000130219 -656.936554219001 -0.000000002688 -656.936554219594 -0.000000000593 -656.936554219629 -0.000000000035 -656.936554219632 -0.000000000003 -656.936554220 8 6.535094401115e+02 -3.453758264287e+03 1.181497774886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761313 -18.759178 -9.992763 -9.946849 -9.934326 -9.907119 -9.901800 -9.899032 -9.897715 -9.897524 -9.896799 -9.889946 -9.889743 -9.884802 -9.883709 -0.958598 -0.904894 -0.768803 -0.717282 -0.703358 -0.671858 -0.663802 -0.643587 -0.603881 -0.567691 -0.538021 -0.530752 -0.524095 -0.512615 -0.455073 -0.452244 -0.448769 -0.418757 -0.413165 -0.398127 -0.394668 -0.386298 -0.364623 -0.361259 -0.359102 -0.352317 -0.349058 -0.340727 -0.331196 -0.328551 -0.312942 -0.307671 -0.298585 -0.291488 -0.288666 -0.286798 -0.268693 -0.263227 -0.217616 -0.216552 -0.210300 -0.205319 -0.029871 -0.028349 0.057074 0.073089 0.086672 0.091406 0.094937 0.103317 0.108037 0.112237 0.123217 0.125205 0.135296 0.137678 0.140030 0.144994 0.153900 0.161520 0.163006 0.166564 0.169388 0.177458 0.184249 0.189241 0.190846 0.195988 0.196932 0.200129 0.206759 0.208639 0.221229 0.231618 0.238576 0.245189 0.265920 0.273521 0.277306 0.282326 0.286494 0.289783 0.291994 0.299053 0.300319 0.310101 0.325794 0.340848 0.347100 0.350728 0.354103 0.364002 0.365948 0.371037 0.378655 0.380025 0.391035 0.400132 0.410145 0.414477 0.416772 0.422709 0.440237 0.443585 0.457731 0.464825 0.472936 0.487320 0.493865 0.501356 0.527808 0.545865 0.578546 0.604399 0.624058 0.640725 0.659717 0.671468 0.717320 0.759781 0.776969 0.804190 0.843963 0.862453 0.871160 0.874559 0.909321 0.914811 0.929299 0.942465 0.952902 0.958739 0.970228 0.983390 0.995241 1.021766 1.038888 1.044788 1.057241 1.078900 1.083455 1.092947 1.104749 1.112417 1.128557 1.134803 1.148595 1.163229 1.191689 1.196861 1.202033 1.271584 1.284244 1.295894 1.331496 1.357501 1.390753 1.513721 1.700883 1.786711 22.316104 22.454467 22.506163 22.532382 22.563777 22.571785 22.600581 22.631607 22.643092 22.655389 22.677623 22.689652 22.786508 41.526532 41.563344 29.116985 29.117489 15.961735 15.959592 15.959235 15.956159 15.956234 15.956055 15.956118 15.955339 15.956009 15.954641 15.957969 15.957980 15.955348 2.376717 2.611353 1.482910 1.468809 1.496794 1.550327 1.604179 1.617449 1.526028 1.592499 1.440118 1.599736 1.334722 1.419374 1.223804 1.264893 1.330963 1.069815 1.061197 1.344762 1.313796 1.215831 1.204677 1.174472 1.262074 1.103970 1.127781 1.208247 1.229030 1.259950 1.328610 1.112000 1.395240 1.424068 1.352192 1.156790 1.969869 2.073039 1.420204 1.914162 1.208349 2.207036 1.367857 1.403936 1.696711 2.047576 1.234186 1.317964 1.254487 1.467882 1.317823 1.334190 1.092710 1.196094 1.274292 1.328367 1.165570 1.195366 1.141028 1.257744 1.282025 1.290654 1.348227 0.993263 1.311566 1.271696 1.193519 1.392223 1.483109 1.456561 1.267129 1.419509 1.167158 1.356951 1.479137 1.185629 1.320782 1.440045 1.213967 1.304380 1.371689 1.482269 1.303038 1.327601 1.383593 1.520126 1.346098 1.488251 1.488784 1.865334 1.478907 1.949192 1.912871 1.997919 1.722143 1.802760 1.659843 2.291665 2.086037 1.990973 1.584841 1.740507 1.926850 1.817175 1.984933 2.442585 2.424281 2.081024 1.970904 1.910215 1.682278 1.945327 2.042292 2.253043 2.019201 3.089746 1.876349 1.854286 2.735551 2.570505 2.482845 2.586375 2.832814 2.834425 3.009451 2.886838 2.956653 2.939886 2.912586 2.958527 2.919089 2.980482 2.946893 3.008384 2.942919 2.768599 2.957744 2.903383 2.631882 2.602380 2.613074 2.600761 2.682599 2.664322 2.636217 2.656410 2.644025 2.809900 2.657778 2.594671 2.786807 2.769109 2.905093 2.741650 2.716572 2.754943 2.925065 2.943009 5.203073 5.212883 57.409173 57.397897 57.407314 57.413620 57.406696 57.402376 57.397888 57.384525 57.397889 57.377919 57.385771 57.392337 57.381454 105.845767 105.847782 6.535094401115D+02 PT2778.100S Sat Jun 3 10:00:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.250870 -0.246675 -0.599850 0.096250 -0.228765 0.510337 -0.226761 -0.400577 -0.758664 -0.438581 -0.378173 -0.684743 -0.233595 -0.239104 -0.247573 0.218045 0.208665 0.168018 0.193447 0.206168 0.212086 0.170838 0.219420 0.210388 0.251683 0.246104 0.212347 0.236865 0.243543 0.211034 0.224995 0.208034 0.227274 0.228194 0.230195 0.00000 -9.90712 -9.90180 -9.89903 -9.89771 -9.89752 -9.89680 -9.88995 -9.88974 -9.88480 -9.88371 -0.95860 -0.90489 -0.76880 -0.71728 -0.70336 -0.67186 -0.66380 -0.64359 -0.60388 -0.56769 -0.53802 -0.53075 -0.52410 -0.51262 -0.45507 -0.45224 -0.44877 -0.41876 -0.41316 -0.39813 -0.39467 -0.38630 -0.36462 -0.36126 -0.35910 -0.35232 -0.34906 -0.34073 -0.33120 -0.32855 -0.31294 -0.30767 -0.29858 -0.29149 -0.28867 -0.28680 -0.26869 -0.26323 -0.21762 -0.21655 -0.21030 -0.20532 -0.02987 -0.02835 0.05707 0.07309 0.08667 0.09141 0.09494 0.10332 0.10804 0.11224 0.12322 0.12520 0.13530 0.13768 0.14003 0.14499 0.15390 0.16152 0.16301 0.16656 0.16939 0.17746 0.18425 0.18924 0.19085 0.19599 0.19693 0.20013 0.20676 0.20864 0.22123 0.23162 0.23858 0.24519 0.26592 0.27352 0.27731 0.28233 0.28649 0.28978 0.29199 0.29905 0.30032 0.31010 0.32579 0.34085 0.34710 0.35073 0.35410 0.36400 0.36595 0.37104 0.37865 0.38002 0.39104 0.40013 0.41014 0.41448 0.41677 0.42271 0.44024 0.44359 0.45773 0.46482 0.47294 0.48732 0.49387 0.50136 0.52781 0.54586 0.57855 0.60440 0.62406 0.64072 0.65972 0.67147 0.71732 0.75978 0.77697 0.80419 0.84396 0.86245 0.87116 0.87456 0.90932 0.91481 0.92930 0.94246 0.95290 0.95874 0.97023 0.98339 0.99524 1.02177 1.03889 1.04479 1.05724 1.07890 1.08346 1.09295 1.10475 1.11242 1.12856 1.13480 1.14860 1.16323 1.19169 1.19686 1.20203 1.27158 1.28424 1.29589 1.33150 1.35750 1.39075 1.51372 1.70088 1.78671 22.31610 22.45447 22.50616 22.53238 22.56378 22.57179 22.60058 22.63161 22.64309 22.65539 22.67762 22.68965 22.78651 41.52653 41.56334 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 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 C 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85935 0.94260 0.92518 1.09420 1.11649 1.19622 0.28007 0.38042 0.35932 1.13239 0.85934 0.94649 0.90928 1.12011 1.20389 1.09208 0.30485 0.36701 0.32052 1.17424 0.81415 0.72295 0.68042 0.88815 0.90629 0.88963 0.12125 0.18750 0.17241 1.17459 0.81404 0.76358 0.49267 0.72957 0.82419 0.91278 0.03264 0.08577 0.06580 1.17445 0.81419 0.74663 0.60845 0.85887 0.84678 0.86765 0.09791 0.12563 0.11835 1.17443 0.81402 0.75782 0.38937 0.90388 0.80976 0.85830 -0.16900 0.07462 -0.07869 1.17444 0.81417 0.74726 0.60084 0.89646 0.92317 0.75654 0.09404 0.12730 0.08367 1.17428 0.81427 0.72637 0.60717 0.88134 0.90043 0.88266 0.12392 0.15821 0.11768 1.17422 0.81429 0.72843 0.68186 0.92353 0.93436 0.86701 0.20431 0.23125 0.13387 1.17441 0.81406 0.75219 0.54971 0.91206 0.82018 0.87555 0.06970 0.24794 0.23106 1.17440 0.81403 0.75385 0.56022 0.95093 0.80343 0.85682 0.17873 0.18277 0.10215 1.17425 0.81441 0.72417 0.68344 0.90771 0.91460 0.87960 0.20854 0.21698 0.15761 1.17442 0.81416 0.75571 0.51504 0.93143 0.80970 0.86149 0.13901 0.15901 0.05893 1.17442 0.81414 0.75526 0.52259 0.91259 0.81397 0.87602 -0.04783 0.21715 0.18783 1.17442 0.81418 0.75483 0.53164 0.92404 0.81125 0.86734 0.07360 0.17589 0.12069 0.50733 0.26477 0.51258 0.28735 0.51682 0.32799 0.51567 0.29303 0.51419 0.28397 0.51285 0.27223 0.51493 0.31217 0.51201 0.26994 0.51247 0.27684 0.50607 0.25203 0.50758 0.26836 0.50904 0.28059 0.51715 0.25652 0.51161 0.21225 0.51043 0.27909 0.51096 0.26476 0.51061 0.28265 0.51655 0.26112 0.51642 0.26044 0.51628 0.25829 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286273 -0.255951 -0.557002 0.104373 -0.258897 0.465490 -0.217904 -0.386327 -0.693125 -0.446867 -0.377323 -0.681325 -0.218906 -0.226143 -0.247883 0.227904 0.200067 0.155184 0.191307 0.201840 0.214921 0.172900 0.218050 0.210688 0.241892 0.224062 0.210378 0.226330 0.276142 0.210486 0.224280 0.206740 0.222325 0.223135 0.225432 0.00000 2.14942487e-01 -7.26354130e-01 -6.03804007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5463 -1.8462 -1.5347 2.4622 -86.9060 -88.5188 -89.1233 0.1551 -4.1679 3.4175 1.2767 -0.3361 -0.9406 0.1551 -4.1679 3.4175 -31.7237 -4.1059 -7.9661 7.4050 0.0992 -13.0943 -14.5919 -0.0172 0.8835 -15.5966 -5617.6030 -685.6555 -793.4429 -27.3695 60.2256 -52.4789 43.0434 131.6047 55.4552 -1113.4532 -1136.6048 -229.6770 74.9464 36.8338 -38.1646 0 -656.9365542 5.195E-9 1.593E-5 0.9491734,-0.2498789,-0.6992945,0.1153044,-3.0987106,2.5408439 C01 [X(C13H20O2)] 0.2149425 -0.7263541 -0.603804 @ -0.000038671 -0.000044334 -0.000026659 0.000006433 0.000011026 -0.000045025 -0.000001733 0.000010458 -0.000010808 0.000019984 0.000018120 0.000015600 0.000047219 0.000077667 0.000048409 0.000017373 -0.000012093 -0.000008208 -0.000009292 0.000000453 0.000051774 0.000003801 -0.000001867 0.000008822 -0.000021251 -0.000009361 0.000008368 -0.000004517 0.000006094 0.000012625 -0.000027916 0.000022576 0.000016327 -0.000004871 0.000008331 -0.000003069 -0.000000574 -0.000003832 0.000000361 0.000012542 -0.000009481 -0.000003939 -0.000001029 -0.000004004 -0.000007750 0.000000087 -0.000001953 0.000006122 -0.000003321 -0.000010171 0.000004867 -0.000003931 -0.000008497 -0.000013765 0.000003743 -0.000019859 -0.000011878 -0.000007048 -0.000018977 0.000002899 0.000001813 0.000002324 -0.000014488 -0.000001944 -0.000009982 -0.000002793 -0.000009029 -0.000001866 -0.000001787 0.000002746 0.000004503 -0.000006462 0.000008010 0.000000868 0.000001617 0.000004774 0.000001143 -0.000007432 -0.000002396 0.000002489 0.000000452 0.000000487 -0.000002040 -0.000005662 0.000002714 -0.000004809 -0.000005057 -0.000002775 0.000001723 0.000002384 0.000005617 -0.000001524 -0.000002212 0.000002605 -0.000000962 -0.000004228 0.000001438 -0.000003517 -0.000000677 -0.000000943 -0.000001142 0.000000415 -0.000000146 0.000002495 0.000000854 188.13789999999995 AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000061403 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17263.inp" -scrdir="/scratch/" chk=000061403-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 000061403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000052 0.077654 0.029256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.689174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.8144921610 190 440 190 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363019 0.000000 2.440248 4.742026 0.000000 1.483194 1.436817 3.802038 0.000000 1.472420 3.631574 1.539787 2.474551 0.000000 3.138698 5.448715 1.524422 4.498812 2.583591 0.000000 2.907496 1.478577 4.875439 2.443627 3.955839 5.857368 0.000000 4.255227 2.426362 6.226864 3.747561 5.426638 7.102794 1.531081 0.000000 2.483428 2.389734 4.590685 1.525988 3.312060 4.873368 3.752849 4.801635 0.000000 4.481905 6.817103 2.552883 5.774434 3.680008 1.418697 7.227079 8.503500 6.022505 0.000000 3.103242 5.110226 2.567001 4.356475 3.191310 1.421171 5.723402 6.786955 4.487305 2.440645 0.000000 5.296167 3.819694 6.899324 4.985568 6.270054 7.924787 2.548427 1.544365 6.202538 9.282647 7.762167 0.000000 5.478991 7.717011 3.859841 6.713361 4.878618 2.466133 8.269730 9.464008 6.718432 1.414455 2.826126 10.328722 0.000000 4.417086 6.255352 3.864205 5.535739 4.516194 2.460866 6.989282 7.953017 5.379827 2.816325 1.412592 8.983028 2.442506 0.000000 5.456890 7.478638 4.376842 6.615867 5.223325 2.852481 8.170731 9.224857 6.442861 2.448973 2.454607 10.198997 1.413223 1.415082 0.000000 2.550212 4.595457 1.108098 3.963421 2.144729 2.175908 4.464272 5.685744 4.974450 3.267834 2.893402 6.200354 4.490519 4.221193 4.877228 0.000000 3.369461 5.600656 1.107042 4.595764 2.154405 2.159741 5.608798 7.005641 5.409263 2.611669 3.465299 7.543602 4.024644 4.620529 4.849976 1.779064 0.000000 2.110400 2.107046 3.984384 1.120035 2.505204 4.927751 2.657282 4.068869 2.207234 6.097421 5.071939 5.113230 7.163854 6.309132 7.259300 4.217449 4.549116 0.000000 2.118692 3.766982 2.185346 2.722251 1.113363 3.517385 3.782580 5.300865 3.810838 4.487232 4.256409 5.962688 5.782653 5.600965 6.255088 2.555761 2.388417 2.312098 0.000000 2.134488 4.118948 2.190667 2.753445 1.111009 2.758462 4.716272 6.186133 3.099951 3.607124 3.342036 7.152919 4.677947 4.471524 5.042459 3.073725 2.607929 2.726324 1.804626 0.000000 2.549292 2.119823 4.117792 2.697968 3.491594 5.142537 1.107630 2.192522 4.114299 6.500327 5.097330 2.828326 7.576577 6.408900 7.541621 3.539521 4.846919 2.975995 3.367309 4.425731 0.000000 3.348332 2.124805 5.133534 2.710068 4.071486 6.288459 1.114127 2.190755 4.060648 7.585115 6.360070 2.812092 8.725875 7.680470 8.771775 4.819667 5.693410 2.441049 3.611664 4.771885 1.804458 0.000000 4.316949 2.640143 6.278334 3.993087 5.632054 6.954133 2.155031 1.105982 4.878561 8.369545 6.445331 2.189180 9.207752 7.497224 8.826637 5.690115 7.163403 4.572969 5.709741 6.389028 2.516622 3.092040 0.000000 4.818274 2.629790 6.976195 3.990212 6.000657 7.822548 2.159591 1.106381 4.816247 9.220919 7.460991 2.189348 10.154048 8.583109 9.873569 6.553387 7.754641 4.243320 5.856440 6.624154 3.093806 2.527770 1.776201 0.000000 2.737247 2.604188 4.823882 2.156215 3.799671 4.846078 4.031294 4.866446 1.102490 6.026977 4.148862 6.333903 6.551738 4.873979 6.055210 5.114249 5.769804 3.107714 4.483771 3.676128 4.312542 4.592562 4.692357 4.926463 0.000000 3.440849 2.674673 5.602524 2.174249 4.230533 5.959595 4.032690 4.908385 1.103698 7.082152 5.584931 6.334075 7.771926 6.432038 7.486658 5.965754 6.361800 2.545395 4.542891 3.980830 4.639805 4.194283 5.089447 4.672866 1.794761 0.000000 2.735494 3.357615 4.341631 2.174641 3.093844 4.492913 4.597911 5.782538 1.103961 5.462440 4.260836 7.116759 6.118343 5.068957 5.949692 4.954978 5.045542 2.568188 3.679394 2.527047 4.815157 4.795070 5.884512 5.852537 1.793650 1.796566 0.000000 4.965954 7.328616 2.750094 6.225841 3.900456 2.178845 7.610951 8.956991 6.594626 1.097680 3.436712 9.627756 2.176574 3.913992 3.440449 3.496209 2.341211 6.366066 4.484176 3.824937 6.861565 7.832835 8.934351 9.687596 6.751207 7.612872 5.984006 0.000000 2.444204 4.170754 2.761067 3.618076 3.022380 2.172323 4.815885 5.784887 3.829293 3.429557 1.094675 6.820919 3.920747 2.183641 3.449051 2.841416 3.824300 4.472485 4.048342 3.350887 4.250289 5.553135 5.391822 6.444264 3.389681 4.906118 3.858567 4.336922 0.000000 5.184499 4.171359 6.459203 5.187544 6.063953 7.489939 2.821953 2.202680 6.504394 8.807080 7.391760 1.106304 9.863188 8.619179 9.783571 5.636510 7.064726 5.353462 5.776682 7.045119 2.651115 3.183825 2.554330 3.115580 6.593282 6.808033 7.340392 9.122676 6.511181 0.000000 6.252458 4.618073 7.908751 5.894001 7.305605 8.861427 3.508637 2.195289 6.995847 10.233769 8.595731 1.104584 11.224844 9.750822 11.011025 7.178931 8.588920 6.089308 7.045629 8.172897 3.837596 3.823819 2.535094 2.532725 7.032340 7.053546 7.969271 10.625036 7.613960 1.785105 0.000000 5.608023 4.163081 7.139073 5.182446 6.405452 8.303710 2.822508 2.203132 6.455547 9.620805 8.295000 1.106610 10.753913 9.582245 10.740703 6.507695 7.662193 5.069111 5.917418 7.256146 3.203687 2.630762 3.115800 2.557297 6.761783 6.499033 7.312117 9.861563 7.409305 1.787724 1.785324 0.000000 6.496319 8.763503 4.731051 7.711357 5.774519 3.455245 9.298769 10.521579 7.689621 2.178943 3.922326 11.354952 1.096219 3.438551 2.180074 5.384796 4.698084 8.093885 6.605234 5.505348 8.593442 9.707191 10.287354 11.214754 7.563541 8.719498 7.014848 2.502264 5.016932 10.865634 12.266021 11.749216 0.000000 4.851415 6.364114 4.740401 5.816909 5.226938 3.450617 7.194047 7.995785 5.508393 3.912662 2.174969 9.097296 3.436785 1.096347 2.179320 4.985318 5.592019 6.713197 6.324044 5.194029 6.696222 7.985769 7.418453 8.570533 4.808157 6.496008 5.323841 5.010333 2.512626 8.787239 9.772898 9.783806 4.346247 0.000000 6.462079 8.386464 5.472868 7.558878 6.287389 3.948511 9.140407 10.135178 7.256937 3.443849 3.447887 11.142893 2.181579 2.183763 1.096032 5.952403 5.924449 8.242840 7.330540 6.050328 8.537249 9.779287 9.673219 10.758484 6.786389 8.262507 6.751060 4.346862 4.355971 10.735340 11.914665 11.726288 2.515184 2.513990 0.000000 C13H20O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,9,8,15,13,14,10,11,3,7,5,4,6,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:35OOCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s3;s2;s7;s4;s6;s6;s8;s10;s11;s13s14;s3;s3;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1534091 0.2151336 0.2095634 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= 8515 NPrTT= 42570 LenC2= 7554 LenP2D= 24282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.04D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.637460893455 -656.732353302799 -0.094892409344 -656.922682193983 -0.190328891184 -656.930597952260 -0.007915758277 -656.936193060756 -0.005595108495 -656.936382222077 -0.000189161321 -656.936404151040 -0.000021928963 -656.936407364276 -0.000003213236 -656.936486742172 -0.000079377896 -656.936486995251 -0.000000253079 -656.936486952755 0.000000042496 -656.936487107037 -0.000000154282 -656.936487110119 -0.000000003083 -656.936487110188 -0.000000000068 -656.936487110222 -0.000000000035 -656.936487110214 0.000000000008 -656.936487110 16 6.535098398567e+02 -3.453759022388e+03 1.181498203260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123670. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 2.33D+02 8.21D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 6.21D+01 1.94D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 2.29D-01 5.54D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 2.93D-05 6.27D-04. 51 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 6.38D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 4.74D-13 5.39D-08. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 3.06D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.513 4.937 118.211 0.100 17.490 131.365 286.372 4.352 187.515 -3.601 48.786 242.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1832.800S Sat Jun 3 10:08:25 2017 -18.76131 -18.75917 -9.99276 -9.94684 -9.93432 -9.90711 -9.90179 -9.89902 -9.89770 -9.89751 -9.89679 -9.88994 -9.88974 -9.88480 -9.88371 -0.95860 -0.90489 -0.76879 -0.71728 -0.70335 -0.67186 -0.66380 -0.64358 -0.60388 -0.56769 -0.53802 -0.53075 -0.52409 -0.51261 -0.45507 -0.45224 -0.44876 -0.41875 -0.41316 -0.39812 -0.39466 -0.38629 -0.36462 -0.36126 -0.35910 -0.35232 -0.34906 -0.34072 -0.33119 -0.32855 -0.31294 -0.30766 -0.29858 -0.29148 -0.28866 -0.28680 -0.26869 -0.26323 -0.21762 -0.21655 -0.21030 -0.20532 -0.02987 -0.02834 0.05709 0.07310 0.08669 0.09141 0.09494 0.10332 0.10805 0.11225 0.12323 0.12521 0.13530 0.13769 0.14004 0.14500 0.15391 0.16152 0.16302 0.16657 0.16940 0.17746 0.18426 0.18924 0.19084 0.19599 0.19694 0.20013 0.20678 0.20864 0.22124 0.23163 0.23859 0.24520 0.26595 0.27355 0.27731 0.28233 0.28650 0.28979 0.29204 0.29907 0.30035 0.31015 0.32582 0.34088 0.34711 0.35074 0.35412 0.36402 0.36596 0.37104 0.37865 0.38006 0.39106 0.40013 0.41017 0.41450 0.41688 0.42279 0.44025 0.44360 0.45773 0.46483 0.47296 0.48733 0.49389 0.50136 0.52785 0.54590 0.57857 0.60442 0.62403 0.64072 0.65968 0.67140 0.71731 0.75976 0.77698 0.80419 0.84396 0.86245 0.87117 0.87457 0.90932 0.91481 0.92931 0.94247 0.95291 0.95874 0.97024 0.98340 0.99524 1.02177 1.03887 1.04481 1.05724 1.07890 1.08345 1.09295 1.10477 1.11242 1.12857 1.13481 1.14862 1.16323 1.19169 1.19686 1.20202 1.27159 1.28425 1.29591 1.33150 1.35751 1.39076 1.51370 1.70089 1.78673 22.31612 22.45448 22.50617 22.53239 22.56379 22.57180 22.60058 22.63162 22.64310 22.65539 22.67764 22.68966 22.78652 41.52654 41.56335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286384 -0.255979 -0.557023 0.104484 -0.258620 0.465758 -0.217846 -0.386283 -0.693109 -0.446869 -0.377766 -0.681372 -0.218985 -0.226116 -0.247831 0.227888 0.200046 0.155149 0.191224 0.201777 0.214906 0.172873 0.218037 0.210660 0.241897 0.224059 0.210378 0.226313 0.276336 0.210494 0.224288 0.206740 0.222354 0.223112 0.225410 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 C C C C C C C C C C C C C -0.286384 -0.255979 -0.129089 0.259633 0.134381 0.465758 0.169932 0.042413 -0.016774 -0.220556 -0.101430 -0.039850 0.003369 -0.003003 -0.022421 0.00000 -2.24082235e-01 -2.27912850e-01 -9.14419787e-01 1.87513309e+02 4.93692896e+00 1.18211132e+02 1.00386537e-01 1.74896638e+01 1.31365290e+02 -13.3658 -8.4838 -4.1691 0.0005 0.0007 0.0009 9.5457 13.1511 35.6113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3049 12.6352 35.5426 36.2638 60.4582 81.5273 133.0388 143.8536 159.6704 182.4176 207.8740 225.9266 239.7886 288.7487 302.8815 314.6993 395.0161 405.3019 454.3552 494.1928 496.8760 541.0569 568.5289 617.7307 706.7378 749.9638 761.0373 769.4185 780.0115 854.6387 856.8611 887.4861 888.6106 900.0616 920.3325 969.7964 978.8519 989.9595 992.1699 996.8959 1006.3236 1030.3387 1054.3489 1063.5554 1068.7058 1083.5293 1112.7150 1120.5022 1141.1044 1157.0290 1170.2873 1180.8388 1189.5558 1216.0245 1221.1527 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