Gaussian 09 GINC-KIMIK2131 CBGUSER 000091744 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.65189999999984 0 1 AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27021.inp" -scrdir="/scratch/" chk=000091744.chk nprocshared=8 mem=31GB #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 000091744 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 35 32 16 16 14 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 34.9688527 31.9720718 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 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 3 0 0 0 2 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 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 16 11 13 8 17 12 6 7 12 8 9 18 10 11 19 20 21 22 23 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 1.7765 1.7124 1.7124 1.4223 1.4208 1.2336 1.4619 1.4407 1.4202 1.5292 1.529 1.0972 1.3919 1.3464 1.0961 1.0888 1.0931 1.095 1.0963 1.3775 1.4832 1.481 1.5186 1.0813 1.0951 1.0956 1.0939 1.0967 1.0943 1.0933 1.0915 1.0918 1.0943 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 6 6 7 5 5 5 8 8 9 5 5 10 3 3 3 6 6 19 6 6 6 21 21 22 7 7 13 2 2 7 4 4 5 2 2 10 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 12 12 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 7 12 12 8 9 18 9 18 18 10 11 11 6 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 5 16 16 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 91.7993 111.4926 119.7477 120.844 119.2668 109.24 110.0796 108.5874 111.8077 108.7776 108.2804 122.9576 120.9022 116.1402 109.6895 109.6577 106.638 110.9489 110.6057 109.2023 111.7169 113.2361 109.9223 109.1213 106.044 106.4208 110.0752 126.4915 123.4333 109.9434 118.8946 131.162 124.9223 120.13 114.9364 112.0419 120.0745 127.8837 110.3662 110.3222 112.7699 107.9594 108.0113 107.2369 110.7246 111.0185 112.3169 107.2012 105.8489 109.4812 110.0545 106.8969 106.913 110.9532 110.9652 110.8954 110.5615 108.3257 110.5848 108.5919 110.1696 108.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 17 17 17 8 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 5 5 11 11 5 5 10 10 7 7 14 14 7 7 7 13 13 13 2 2 2 7 7 7 4 4 4 5 5 5 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 11 13 13 8 8 8 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 15 10 24 6 19 20 33 34 35 8 9 18 8 9 18 10 11 10 11 4 16 4 16 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 13 14 13 14 2 15 2 15 2 24 2 24 25 26 27 25 26 27 28 29 30 28 29 30 1 31 32 1 31 32 -0.0163 -179.9887 0.0123 179.9891 -178.041 59.8814 -58.2354 -60.5028 -179.3812 61.7907 -91.2032 31.925 150.3024 84.4416 -152.4302 -34.0528 -94.2954 85.6917 89.9909 -90.022 0.0012 178.7765 175.6666 -5.5581 -178.071 -56.7672 64.5784 59.8345 -178.8616 -57.5161 -59.6954 61.6085 -177.046 58.7288 -64.9629 176.1662 -179.6596 56.6487 -62.2221 -59.8373 176.471 57.6002 179.9797 -0.0198 -0.008 179.9926 -179.9709 -0.003 0.017 179.9849 -0.005 -179.9796 179.9944 0.0199 112.089 -128.6874 -8.8095 -67.9104 51.3132 171.1911 -40.7515 78.2023 -158.8472 139.283 -101.7632 21.1873 -0.173 117.9333 -118.3065 -179.0119 -60.9057 62.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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= 10731 NPrTT= 52412 LenC2= 9757 LenP2D= 31190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.42D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00082 0.00166 0.00326 0.00364 0.00451 0.00884 0.01021 0.01312 0.01583 0.01654 0.01657 0.01811 0.02133 0.02717 0.03495 0.03916 0.04058 0.04618 0.05181 0.05428 0.05667 0.05799 0.05853 0.06250 0.06899 0.07003 0.07152 0.07262 0.07288 0.07440 0.10087 0.10597 0.11101 0.13019 0.13644 0.15330 0.15622 0.15848 0.15928 0.15968 0.15993 0.16012 0.16024 0.16060 0.16083 0.16111 0.16159 0.16232 0.16446 0.18571 0.19005 0.21593 0.22706 0.22935 0.23600 0.23986 0.24767 0.25183 0.25255 0.25853 0.26290 0.27610 0.29607 0.29777 0.30189 0.31529 0.31790 0.32740 0.33310 0.34002 0.34031 0.34062 0.34102 0.34171 0.34277 0.34306 0.34319 0.34347 0.34399 0.34439 0.34475 0.34496 0.34609 0.34647 0.34746 0.35046 0.35544 0.35844 0.35973 0.38642 0.40027 0.41953 0.42427 0.43859 0.45375 0.48369 0.52632 0.88632 RFO step: Lambda=-1.58595467D-08. 1 2 3 0.00114575 0.00000181 0.00000000 0.00000175 0.00000012 0.00000012 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 3.51760 3.41012 3.40000 2.76674 2.76011 2.38444 2.85211 2.72472 2.64890 2.92263 2.90165 2.09027 2.76406 2.63218 2.09631 2.10389 2.08455 2.08767 2.08354 2.61004 2.85701 2.83906 2.91325 2.05715 2.08789 2.08389 2.09124 2.08806 2.09109 2.08515 2.07777 2.08161 2.09824 2.08125 2.10031 1.58034 1.96166 2.11864 2.04432 2.11730 1.91368 1.97299 1.85452 1.94211 1.85342 1.92136 2.13679 2.14447 2.00193 1.85682 1.92566 1.91954 1.91226 1.93483 1.91415 1.95864 1.95217 1.87841 1.89006 1.89285 1.88975 1.95332 2.15896 2.17063 1.92500 2.09802 2.26015 2.13231 2.15702 1.99341 1.96414 2.07367 2.24538 1.94693 1.93915 1.94815 1.88531 1.86082 1.87988 1.94842 1.95259 1.91795 1.87378 1.88725 1.88122 1.94858 1.86048 1.85811 1.96114 1.93098 1.90016 1.94260 1.85560 1.94759 1.90987 1.89923 1.90824 -0.00760 3.12979 0.00325 -3.13611 2.99268 0.91985 -1.19400 -1.04396 -3.12243 1.08148 -1.90255 0.27540 2.38461 1.32002 -2.78522 -0.67601 -1.57785 1.56084 1.47938 -1.66511 -0.00756 -3.11842 -3.06825 0.10408 -2.99579 -0.91420 1.20081 1.09168 -3.10991 -0.99490 -0.99906 1.08254 -3.08565 1.10137 -1.02699 -3.10059 -3.01940 1.13542 -0.93818 -0.96945 -3.09782 1.11177 3.13088 -0.03476 -0.00803 3.10950 -3.12862 0.01767 0.01028 -3.12661 0.00182 3.14090 -3.11553 0.02355 1.01342 3.11817 -1.06634 -2.15521 -0.05046 2.04822 -0.83234 1.26800 -2.92620 2.30415 -1.87869 0.21029 0.16857 2.25789 -1.89745 -3.00425 -0.91493 1.21291 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00009 0.00002 0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00003 -0.00004 -0.00005 0.00003 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00005 -0.00001 -0.00014 -0.00012 -0.00010 0.00001 0.00001 0.00000 0.00040 0.00048 0.00044 0.00016 0.00023 0.00019 -0.00006 0.00014 0.00019 0.00039 -0.00013 -0.00026 -0.00038 -0.00051 0.00000 -0.00001 -0.00002 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 0.00011 0.00011 0.00009 0.00015 0.00015 0.00013 0.00016 0.00015 0.00013 0.00029 0.00040 0.00011 0.00023 -0.00025 -0.00008 -0.00007 0.00010 -0.00010 -0.00003 -0.00021 -0.00014 0.00232 0.00224 0.00235 0.00244 0.00236 0.00247 0.00048 0.00048 0.00048 0.00030 0.00030 0.00030 -0.00058 -0.00062 -0.00061 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0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00003 -0.00006 0.00005 -0.00003 -0.00015 0.00017 -0.00001 -0.00002 0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00006 0.00010 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00009 0.00007 0.00005 0.00001 0.00001 0.00004 -0.00033 -0.00035 -0.00033 -0.00005 0.00001 -0.00003 -0.00001 0.00005 0.00001 -0.00028 -0.00006 -0.00032 -0.00010 -0.00024 -0.00037 -0.00020 -0.00033 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00008 -0.00005 -0.00022 -0.00020 -0.00022 -0.00017 -0.00015 -0.00017 -0.00012 -0.00010 -0.00012 0.00039 0.00057 0.00019 0.00037 -0.00033 -0.00020 -0.00013 0.00001 -0.00016 -0.00013 -0.00034 -0.00031 0.00327 0.00320 0.00341 0.00347 0.00341 0.00361 0.00162 0.00164 0.00162 0.00147 0.00149 0.00147 -0.00120 -0.00129 -0.00129 -0.00107 -0.00115 -0.00116 3.51760 3.41009 3.40002 2.76677 2.76013 2.38444 2.85213 2.72473 2.64886 2.92262 2.90161 2.09025 2.76408 2.63216 2.09631 2.10387 2.08454 2.08766 2.08353 2.61003 2.85697 2.83907 2.91328 2.05715 2.08793 2.08388 2.09121 2.08805 2.09110 2.08516 2.07780 2.08160 2.09823 2.08125 2.10031 1.58033 1.96165 2.11865 2.04433 2.11728 1.91370 1.97296 1.85444 1.94216 1.85342 1.92138 2.13682 2.14446 2.00190 1.85680 1.92563 1.91953 1.91228 1.93488 1.91414 1.95857 1.95217 1.87843 1.89008 1.89288 1.88975 1.95332 2.15905 2.17055 1.92504 2.09801 2.26013 2.13235 2.15704 1.99336 1.96414 2.07364 2.24540 1.94696 1.93909 1.94819 1.88527 1.86067 1.88005 1.94841 1.95256 1.91800 1.87382 1.88723 1.88119 1.94857 1.86045 1.85813 1.96108 1.93107 1.90013 1.94259 1.85559 1.94758 1.90989 1.89924 1.90823 -0.00757 3.12970 0.00332 -3.13606 2.99268 0.91985 -1.19396 -1.04429 -3.12279 1.08115 -1.90259 0.27541 2.38458 1.32001 -2.78517 -0.67599 -1.57814 1.56078 1.47906 -1.66521 -0.00781 -3.11879 -3.06845 0.10375 -2.99578 -0.91421 1.20082 1.09169 -3.10993 -0.99490 -0.99911 1.08246 -3.08570 1.10115 -1.02719 -3.10081 -3.01957 1.13527 -0.93835 -0.96958 -3.09792 1.11165 3.13128 -0.03419 -0.00784 3.10987 -3.12896 0.01747 0.01015 -3.12660 0.00166 3.14078 -3.11587 0.02324 1.01668 3.12138 -1.06293 -2.15174 -0.04705 2.05183 -0.83072 1.26964 -2.92458 2.30562 -1.87720 0.21176 0.16737 2.25661 -1.89874 -3.00532 -0.91608 1.21175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.007285 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.297309e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 17 17 17 16 11 13 8 17 12 6 7 12 8 9 18 10 11 19 20 21 22 23 13 14 15 16 24 25 26 27 28 29 30 31 32 33 34 35 1.8614 1.8046 1.7992 1.4641 1.4606 1.2618 1.5093 1.4419 1.4017 1.5466 1.5355 1.1061 1.4627 1.3929 1.1093 1.1133 1.1031 1.1047 1.1026 1.3812 1.5119 1.5024 1.5416 1.0886 1.1049 1.1027 1.1066 1.105 1.1066 1.1034 1.0995 1.1015 1.1103 1.1014 1.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 6 6 7 5 5 5 8 8 9 5 5 10 3 3 3 6 6 19 6 6 6 21 21 22 7 7 13 2 2 7 4 4 5 2 2 10 10 10 10 25 25 26 11 11 11 28 28 29 1 1 1 12 12 31 3 3 3 33 33 34 2 3 5 5 5 6 6 6 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 7 12 12 8 9 18 9 18 18 10 11 11 6 19 20 19 20 20 21 22 23 22 23 23 13 14 14 7 15 15 5 16 16 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 90.5469 112.3947 121.3893 117.1312 121.3125 109.6456 113.044 106.256 111.2746 106.1929 110.0856 122.4288 122.869 114.702 106.3878 110.3321 109.9816 109.5642 110.8578 109.6729 112.2219 111.851 107.6249 108.2927 108.4525 108.2747 111.917 123.6994 124.3681 110.2945 120.208 129.497 122.1726 123.5883 114.214 112.5368 118.8126 128.6505 111.5507 111.1048 111.6205 108.02 106.6171 107.709 111.6361 111.8751 109.8905 107.3598 108.1313 107.7857 111.6455 106.5976 106.4616 112.3648 110.6367 108.8709 111.303 106.3182 111.5887 109.4272 108.8181 109.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 17 17 17 8 8 8 7 7 7 12 12 12 6 6 12 12 6 6 7 7 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 5 5 11 11 5 5 10 10 7 7 14 14 7 7 7 13 13 13 2 2 2 7 7 7 4 4 4 5 5 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 11 11 13 13 8 8 8 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 7 15 10 24 6 19 20 33 34 35 8 9 18 8 9 18 10 11 10 11 4 16 4 16 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 13 14 13 14 2 15 2 15 2 24 2 24 25 26 27 25 26 27 28 29 30 28 29 30 1 31 32 1 31 -0.4357 179.3238 0.186 -179.6859 171.4677 52.7034 -68.4111 -59.8145 -178.9023 61.9644 -109.0079 15.779 136.6282 75.6315 -159.5815 -38.7323 -90.4043 89.4298 84.7623 -95.4035 -0.4333 -178.6724 -175.7977 5.9633 -171.6464 -52.3796 68.8011 62.5487 -178.1845 -57.0038 -57.242 62.0248 -176.7945 63.104 -58.8424 -177.651 -172.9987 65.0549 -53.7537 -55.5454 -177.4918 63.6996 179.3863 -1.9919 -0.4603 178.1615 -179.257 1.0123 0.5889 -179.1418 0.1042 179.9605 -178.5067 1.3495 58.0645 178.6581 -61.0966 -123.4845 -2.8909 117.3544 -47.6898 72.6512 -167.6591 132.018 -107.6411 12.0487 9.6584 129.3677 -108.7159 -172.1309 -52.4216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.65189999999984 AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.151537 0.000000 7.026325 6.274652 0.000000 2.812142 5.940514 4.446392 0.000000 4.021854 3.902597 3.687002 2.354712 0.000000 5.208633 4.768606 2.413892 2.886273 1.461947 0.000000 4.537261 2.513547 4.549936 3.626422 1.440728 2.510611 0.000000 5.778786 5.120257 1.422319 3.422015 2.439042 1.529152 3.303192 0.000000 6.392926 4.653034 2.921607 4.290074 2.451549 1.529020 2.806643 2.532466 0.000000 5.058450 2.569097 5.600039 4.511647 2.488967 3.426812 1.391896 4.495048 3.244324 0.000000 5.084994 1.712377 4.802989 4.408554 2.425086 3.300210 1.346423 3.533047 3.595527 2.324125 0.000000 2.704130 4.748221 4.482307 1.233570 1.420244 2.506681 2.468493 3.238500 3.745038 3.356153 3.295472 0.000000 5.911228 1.712384 6.489010 5.705028 3.643912 4.551351 2.269622 5.386608 4.215469 1.377511 2.459397 4.495876 0.000000 5.242579 4.003906 6.109860 4.660685 3.057800 3.795780 2.567655 5.164188 3.484161 1.483224 3.739802 3.700588 2.519705 0.000000 5.389052 2.752514 4.503254 4.579843 3.063513 3.669461 2.575086 3.264710 4.258920 3.768505 1.480983 3.705722 3.899757 5.121038 0.000000 1.776541 4.490343 5.881332 2.389207 2.478246 3.850167 2.770374 4.547348 4.869766 3.346148 3.395633 1.518556 4.225955 3.764884 3.947771 0.000000 7.841232 6.948997 1.420831 5.379210 4.788567 3.696947 5.543479 2.350016 4.220632 6.702137 5.504241 5.474079 7.448312 7.375919 4.844375 6.790734 0.000000 5.178486 5.756884 2.654310 2.583098 2.088922 1.097160 3.359968 2.149923 2.143377 4.117582 4.291201 2.630176 5.368514 4.143037 4.646792 4.092589 3.990289 0.000000 5.238158 5.557527 2.067236 2.917834 2.679158 2.176791 3.706507 1.096145 3.487779 4.998668 3.869739 2.987314 5.915582 5.674217 3.361747 4.267929 2.605261 2.507559 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22405 0.97398 1.01140 1.08604 0.91673 1.80282 1.78273 1.80291 0.22732 0.22887 0.22748 0.92456 0.67032 0.92369 0.95256 0.51855 0.96007 0.74101 1.22740 0.97697 1.00770 1.09027 0.81482 1.79802 1.80201 1.79873 0.21030 0.20955 0.20975 0.70257 0.75587 0.71785 0.49722 0.60814 0.46167 1.13226 0.85949 0.93652 0.89995 0.97501 1.34820 1.13165 0.15260 0.46161 0.36464 1.13249 0.85919 0.97404 0.84710 1.19820 1.14479 1.05136 0.34578 0.27508 0.37429 1.15915 0.83099 0.80764 0.77596 0.98990 0.94637 1.15384 0.14173 0.04239 0.38322 1.17432 0.81404 0.73621 0.55978 0.78357 0.93775 0.89108 0.04849 0.08419 0.07583 1.17422 0.81377 0.75282 0.30188 0.87173 0.85036 0.92369 0.09746 0.04291 -0.03362 1.17435 0.81406 0.74982 0.59509 0.75644 0.96438 0.90064 -0.00660 0.22659 0.11290 1.17418 0.81423 0.72285 0.71934 0.94623 0.87903 0.91246 0.23100 0.15139 0.20923 1.17429 0.81389 0.75735 0.26024 0.87261 0.85923 0.90371 -0.00656 -0.05154 -0.13143 1.17426 0.81381 0.74152 0.61853 0.86203 0.84896 0.93869 0.10737 0.11011 0.06490 1.17450 0.81411 0.78688 0.22025 0.88692 0.84455 0.76694 0.05334 0.11200 0.15145 1.17424 0.81409 0.74175 0.75670 0.92522 0.90727 0.84178 0.27233 0.22647 0.11479 1.17413 0.81430 0.72289 0.71493 0.94088 0.93677 0.88551 0.23236 0.23212 0.16157 1.17413 0.81429 0.72278 0.71359 0.91627 0.94402 0.90078 0.17224 0.22446 0.19046 1.17423 0.81399 0.72103 0.85805 0.93192 0.77692 0.97576 0.18850 0.05964 0.25894 1.17429 0.81430 0.75019 0.64697 0.85958 0.96261 0.84367 0.14177 0.18197 0.13793 0.51442 0.21665 0.52102 0.24366 0.52984 0.26064 0.51790 0.24011 0.51396 0.26278 0.51007 0.22191 0.51138 0.20386 0.51185 0.24457 0.51214 0.25206 0.51181 0.23963 0.51145 0.24751 0.51211 0.24143 0.51147 0.23359 0.51125 0.19271 0.51039 0.19903 0.51927 0.27316 0.51768 0.24439 0.52013 0.28461 -0.6040 5.2272 -1.0716 5.3700 -109.8012 -135.9584 -109.6535 -1.3316 -10.7148 0.2814 8.6698 -17.4873 8.8175 -1.3316 -10.7148 0.2814 87.4105 81.4435 41.9868 25.4658 26.6625 3.5234 20.3376 8.7932 18.2469 -3.1381 -2960.6148 -2770.7020 -1079.1797 -102.5494 -183.1492 -115.1506 4.8813 -44.4562 0.4980 -961.2853 -723.2578 -614.2427 4.9724 -47.2694 -23.3970 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 0 257.65189999999984 AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396081 0.000000 6.994017 6.848940 0.000000 3.012614 6.148900 4.110799 0.000000 4.107018 4.034576 3.745739 2.332497 0.000000 5.298059 4.970264 2.411061 2.775562 1.509270 0.000000 4.630525 2.634427 4.786638 3.640253 1.441862 2.573667 0.000000 5.799237 5.644866 1.464093 3.154549 2.497872 1.546589 3.540344 0.000000 6.566778 4.763220 2.915737 4.249131 2.539665 1.535485 2.889868 2.544202 0.000000 5.104509 2.655120 5.840652 4.505984 2.545637 3.504382 1.462677 4.759710 3.427990 0.000000 5.289759 1.804557 5.257706 4.563706 2.489792 3.449982 1.392892 3.950658 3.635780 2.404659 0.000000 2.821090 4.923251 4.369659 1.261791 1.401735 2.484412 2.478827 3.145902 3.796913 3.379164 3.410273 0.000000 6.006718 1.799200 6.866350 5.758668 3.716444 4.659119 2.356949 5.763435 4.362491 1.381175 2.560376 4.562536 0.000000 5.132790 4.125079 6.156811 4.497004 3.075286 3.799297 2.622797 5.273479 3.742999 1.511867 3.831488 3.619239 2.559481 0.000000 5.656691 2.870828 5.059189 4.809156 3.131477 3.848405 2.619013 3.736238 4.244237 3.866570 1.502364 3.853341 4.029660 5.219994 0.000000 1.861435 4.641690 5.826486 2.474062 2.472666 3.868841 2.792169 4.500860 4.988721 3.432972 3.451236 1.541624 4.341780 3.807238 3.973713 0.000000 7.742112 7.867484 1.460588 4.938153 4.905160 3.744951 5.950907 2.430291 4.314758 7.130735 6.221120 5.342992 8.100260 7.539344 5.703556 6.727676 0.000000 5.203254 5.873437 2.575081 2.450579 2.106192 1.106121 3.338739 2.137658 2.178940 4.035818 4.401735 2.580611 5.321060 3.925449 4.860382 4.072027 3.897596 0.000000 5.151919 6.084514 2.121985 2.549154 2.679934 2.184388 3.891168 1.109321 3.500893 5.177189 4.300137 2.807185 6.231250 5.646642 3.943424 4.111093 2.644272 2.477231 0.000000 6.249761 5.139634 2.120634 3.942688 2.835102 2.203992 3.484774 1.113330 2.785491 4.798348 3.495740 3.667078 5.578673 5.595314 3.001218 4.790940 2.764679 3.080026 1.817044 0.000000 6.637207 4.787641 3.867430 4.557317 2.856166 2.203566 2.989611 3.515766 1.103097 3.030392 3.953330 4.039478 3.991031 3.010612 4.870915 5.100743 5.307686 2.522375 4.360065 3.835209 0.000000 6.913889 4.041897 3.407100 4.851170 2.818742 2.200204 2.716540 2.858520 1.104745 3.336330 3.057390 4.198530 3.967169 4.042749 3.600115 5.188145 4.640980 3.109940 3.851334 2.649807 1.789491 0.000000 7.397522 5.761773 2.478013 4.817803 3.464324 2.144426 3.970820 2.701420 1.102561 4.513197 4.629118 4.600572 5.416860 4.703754 5.044471 5.917820 3.828778 2.504976 3.730684 3.015240 1.789520 1.788854 0.000000 6.734685 2.511981 7.828969 6.682932 4.722267 5.612120 3.415855 6.788253 5.184791 2.229534 3.617844 5.509582 1.088597 2.941658 5.055621 5.197374 9.101445 6.197932 7.281078 6.622540 4.655306 4.812054 6.193646 0.000000 5.619654 4.740784 5.516498 4.391174 3.043214 3.312631 2.943251 4.854243 3.083527 2.175690 4.229355 3.727140 3.305209 1.104863 5.507925 4.318888 6.948732 3.286759 5.336742 5.294396 2.203823 3.608152 3.905048 3.730280 0.000000 5.919466 4.457510 7.154006 5.560015 4.155490 4.837430 3.527518 6.321903 4.581513 2.168511 4.570706 4.685234 2.691480 1.102749 6.033437 4.703977 8.559414 4.952051 6.738061 6.595527 3.719551 4.801290 5.493046 2.636829 1.786223 0.000000 4.245656 4.711221 6.366619 3.972941 3.107503 4.009828 2.964499 5.424321 4.335773 2.177913 4.225413 3.194134 3.274475 1.106636 5.504116 3.207076 7.690023 3.950985 5.586880 5.867857 3.725670 4.754594 5.273602 3.685955 1.773323 1.784128 0.000000 5.800247 3.044682 6.071967 5.467278 4.002142 4.880595 3.391769 4.728310 5.329660 4.494842 2.168451 4.491027 4.442890 5.893550 1.104956 4.266130 6.604258 5.846935 4.783967 3.993433 5.900820 4.670654 6.148315 5.386287 6.328963 6.634269 6.099917 0.000000 6.696444 3.240145 4.927500 5.532944 3.757948 4.104266 3.274447 3.805220 4.214175 4.448109 2.172643 4.672609 4.513423 5.807415 1.106558 4.996697 5.476153 5.186157 4.216721 2.849657 4.948566 3.390945 4.855977 5.489149 5.961124 6.583455 6.238114 1.781862 0.000000 5.103267 3.798732 4.397128 4.002978 2.743805 3.381996 2.772830 3.013843 4.132164 4.194119 2.145373 3.233551 4.667588 5.355961 1.103416 3.559137 4.938636 4.300368 2.996779 2.404578 4.867934 3.723027 4.849933 5.740483 5.541459 6.293675 5.480996 1.788097 1.785475 0.000000 2.417252 4.197104 6.393392 3.249577 2.740165 4.192614 2.614541 5.097813 5.048067 2.779857 3.381860 2.208042 3.597971 3.066751 4.262248 1.099508 7.436308 4.411936 4.900027 5.347238 4.946327 5.207301 6.060325 4.326028 3.792658 3.823049 2.448367 4.539540 5.267933 4.109762 0.000000 2.416696 4.304424 6.016660 3.125503 2.836830 4.237439 2.914005 4.595614 5.317717 3.779214 3.100351 2.187924 4.436330 4.502784 3.317583 1.101543 6.779244 4.658009 4.178644 4.651941 5.578656 5.313999 6.252113 5.344494 5.061599 5.367695 4.074357 3.395476 4.399958 2.939193 1.790469 0.000000 7.281492 8.238011 2.131793 4.573363 5.021091 4.058881 6.196715 2.712815 4.945899 7.433271 6.500526 5.164969 8.466828 7.801536 5.915032 6.496483 1.110341 4.075494 2.448085 3.185549 5.895103 5.336407 4.609336 9.497668 7.280692 8.865763 7.798065 6.723520 5.850150 5.004274 7.320424 6.544394 0.000000 8.645904 8.742404 2.061612 5.747373 5.764927 4.466839 6.814224 3.351052 4.831158 7.896017 7.154197 6.230415 8.884608 8.188215 6.713088 7.672918 1.101350 4.470910 3.643198 3.732152 5.749987 5.236041 4.127663 9.844058 7.487390 9.169416 8.373806 7.643285 6.421242 5.997632 8.341972 7.798410 1.805356 0.000000 8.145374 7.661781 2.136165 5.525482 5.197807 4.170613 6.054131 2.734468 4.602667 7.308758 6.073952 5.748190 8.130166 7.917942 5.351829 7.012209 1.111435 4.574900 3.022715 2.604360 5.673724 4.666425 4.184203 9.145817 7.411303 8.922230 8.145011 6.188229 4.962037 4.667645 7.718351 6.897605 1.806732 1.805209 0.000000 0.3635701 0.3001455 0.2096367 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= 214 214 214 214 214 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 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 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= 10731 NPrTT= 52412 LenC2= 9680 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1529.86945198595 -1529.85216757444 0.017284411510 -1530.15386850831 -0.301700933874 -1530.11227461407 0.041593894235 -1530.28195887394 -0.169684259867 -1530.29477878603 -0.012819912088 -1530.29710255359 -0.002323767556 -1530.29740243086 -0.000299877270 -1530.29742608485 -0.000023653996 -1530.29746840034 -0.000042315486 -1530.29746866307 -0.000000262730 -1530.29746873853 -0.000000075462 -1530.29746889944 -0.000000160911 -1530.29746894867 -0.000000049234 -1530.29746895075 -0.000000002079 -1530.29746895085 -0.000000000099 -1530.29746895090 -0.000000000049 -1530.29746895090 -0.000000000003 -1530.29746895 18 1.526142802868e+03 -6.722916164507e+03 2.108286898208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37636976e-01 2.05655003e+00 -4.21599210e-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 17 16 8 8 7 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 -0.010540719 -0.035645679 -0.007193018 -0.019965507 0.040007140 -0.039740659 0.008040549 -0.000297431 0.030937292 0.033761090 -0.019493363 0.011593910 -0.020052986 -0.022574634 -0.009232959 0.006803616 0.007185851 0.007220758 0.037615259 -0.044374258 0.017240293 -0.002359003 -0.000856809 0.000125601 0.009502647 0.003830514 0.007885789 -0.026156296 0.014522251 0.017104077 0.018939259 -0.000307041 -0.035129612 -0.008525743 0.033122851 0.001625596 -0.019602000 0.003004600 0.027925298 -0.004399279 -0.004017899 0.008233177 -0.000855633 -0.003740183 -0.010503077 -0.002131683 0.020988048 -0.000134113 0.012131737 0.001186085 -0.001609837 0.001366963 -0.006616978 0.000439101 -0.003508496 -0.009984424 -0.005215974 -0.008903766 0.008424804 -0.009052885 -0.006140391 -0.001183773 0.002828483 -0.003184800 0.003220368 -0.004661412 0.006197463 -0.001401914 -0.000395045 -0.003649819 0.002204047 0.001882609 0.000645095 0.002940329 0.006391500 -0.006008152 -0.000614159 0.003049309 0.004833049 -0.004281882 0.000329995 -0.002799881 0.001802389 -0.005683928 0.007061545 0.003055257 -0.002138336 0.004135697 -0.003910300 0.002929674 -0.004379746 0.006352070 0.001273249 -0.003084397 0.006408246 -0.002753909 0.002202399 -0.007503027 -0.009202040 0.004288765 0.000938675 0.003805571 -0.001276836 0.007610230 -0.010174478 0.044374258 0.013786402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1530.32714793310 -1530.32722280190 -0.000074868808 -1530.32742137876 -0.000198576855 -1530.32742170315 -0.000000324397 -1530.32742172614 -0.000000022985 -1530.32742199796 -0.000000271823 -1530.32742204012 -0.000000042155 -1530.32742204135 -0.000000001233 -1530.32742204169 -0.000000000344 -1530.32742204170 -0.000000000001 -1530.32742204173 -0.000000000038 -1530.32742204 11 1.524680813042e+03 -6.643908039325e+03 2.069778526310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.686283 -88.128618 -18.763957 -18.742893 -14.047422 -10.011522 -9.963583 -9.958581 -9.957162 -9.946867 -9.942736 -9.937373 -9.937008 -9.934570 -9.921469 -9.909825 -9.889025 -9.164890 -7.730279 -6.991312 -6.976589 -6.976481 -5.752103 -5.747477 -5.741877 -0.959847 -0.933591 -0.874254 -0.814539 -0.771465 -0.725799 -0.720679 -0.692508 -0.657382 -0.643777 -0.636294 -0.612952 -0.590210 -0.546144 -0.542805 -0.521378 -0.472645 -0.459151 -0.452896 -0.433964 -0.428710 -0.422155 -0.411145 -0.402158 -0.398305 -0.394374 -0.386044 -0.380861 -0.374626 -0.366867 -0.361532 -0.354389 -0.350018 -0.341068 -0.336053 -0.333404 -0.325840 -0.320854 -0.311837 -0.303671 -0.268457 -0.250416 -0.249877 -0.237372 -0.221531 -0.218773 -0.211577 -0.203919 -0.063108 -0.038823 -0.023200 -0.010627 0.003481 0.032260 0.044805 0.057055 0.075098 0.086698 0.091225 0.097767 0.112353 0.115907 0.119458 0.123297 0.126242 0.133450 0.140407 0.142370 0.147824 0.156429 0.159856 0.162030 0.171798 0.175278 0.179923 0.183578 0.190776 0.197281 0.209503 0.211992 0.216783 0.231130 0.238235 0.243138 0.244136 0.255812 0.260755 0.263797 0.273936 0.282130 0.293113 0.296729 0.304815 0.312911 0.325548 0.333747 0.336940 0.342681 0.353243 0.356052 0.375672 0.381575 0.388518 0.396888 0.404694 0.415158 0.434080 0.444142 0.445918 0.464836 0.472546 0.479899 0.489353 0.490992 0.505678 0.526157 0.530772 0.548800 0.554313 0.582646 0.592322 0.609435 0.618046 0.654759 0.658438 0.683111 0.699077 0.713804 0.724317 0.740917 0.754179 0.765947 0.791223 0.806485 0.840949 0.848833 0.862958 0.877054 0.882771 0.905064 0.917849 0.929197 0.949712 0.963399 0.988790 1.002223 1.023294 1.028535 1.042075 1.049227 1.058303 1.070987 1.081061 1.098861 1.109641 1.129861 1.146056 1.162839 1.166757 1.175162 1.204487 1.225243 1.238438 1.248937 1.271731 1.291057 1.303457 1.334193 1.415062 1.564504 1.683640 1.731099 5.080527 5.106257 5.237932 5.905416 5.918158 5.928442 7.399691 8.715179 22.336710 22.436806 22.492075 22.534885 22.546160 22.579251 22.604873 22.618887 22.631708 22.655159 22.671478 22.740691 31.569961 41.529761 41.555900 191.655291 217.595594 137.017093 121.095968 29.118348 29.117215 22.045445 15.957492 15.955769 15.955159 15.954862 15.959020 15.958234 15.954198 15.958804 15.955490 15.955999 15.955885 15.955609 21.398458 18.391855 20.478956 20.498088 20.498332 17.453881 17.459921 17.470045 2.427753 2.488194 2.017135 1.782669 2.429272 1.545474 1.627312 1.847156 1.711707 1.759851 1.688893 1.716288 1.617072 1.782663 1.569542 1.475661 1.381438 1.351062 1.364916 1.200052 1.039325 1.490269 1.239770 1.084781 1.266467 1.284691 1.028121 1.384503 1.436687 1.487284 1.389298 1.999600 1.316511 1.524670 1.370900 1.482280 1.273133 1.725045 1.488603 1.399276 2.083004 2.341079 2.288092 1.789835 2.037887 1.477749 2.098128 2.209183 1.672305 2.185210 2.395195 2.014597 1.689241 2.080229 1.748477 1.157431 1.259924 1.134006 1.305586 1.411336 1.317456 1.238627 1.718412 1.146312 1.091206 1.330112 1.118349 1.317151 1.173278 1.105249 1.363207 1.368024 1.452981 1.357529 1.395166 1.347229 1.279504 1.548864 1.351746 1.338229 1.466983 1.554578 1.321402 1.572971 1.518640 1.419259 1.371805 1.424243 1.580653 1.544214 1.486006 1.874771 1.649370 1.847092 2.186241 1.624450 1.915856 1.900916 1.925921 1.580642 2.301701 2.461762 2.090649 1.736768 1.974639 1.795128 2.218104 2.223011 2.282120 2.539829 2.403381 2.468088 2.163106 2.418527 2.234823 2.596864 2.368305 2.413725 2.107369 2.428408 2.346860 2.616492 2.667253 2.756339 2.167131 2.422814 2.999421 2.758482 2.478811 2.757648 2.571125 2.536903 2.520219 2.498974 2.774674 2.928921 2.876947 2.849404 2.880308 3.038101 2.946494 2.992974 2.917561 3.011667 2.888706 2.815166 3.148326 2.695266 2.925825 2.657455 2.901246 2.659026 2.809372 2.756690 2.733746 2.838904 2.997322 2.597529 3.007748 2.671587 2.670953 2.714262 2.736554 2.733900 2.834131 2.777403 2.817675 2.871833 3.155252 4.334120 5.194468 5.087262 13.840199 13.893653 13.869093 16.519952 16.531360 16.563460 29.775341 34.786700 57.406032 57.407353 57.396260 57.403555 57.409044 57.391288 57.395719 57.396658 57.392220 57.382507 57.398333 57.390755 80.071339 105.846278 105.844750 495.245251 561.776791 1.524680813042D+03 PT10375.300S 2017-06-18T21:44:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S O O N 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 0.022079 0.370151 -0.261925 -0.202315 -0.231189 -0.105244 0.204778 -0.287659 -0.759936 0.548225 -0.280172 0.189065 -0.774649 -0.815453 -0.773019 -0.759003 -0.513282 0.268929 0.235320 0.209517 0.241987 0.223262 0.268021 0.284752 0.243580 0.235799 0.248560 0.241040 0.246461 0.254942 0.296041 0.290579 0.207568 0.237925 0.195265 0.00000 -10.01152 -9.96358 -9.95858 -9.95716 -9.94687 -9.94274 -9.93737 -9.93701 -9.93457 -9.92147 -9.90982 -9.88903 -9.16489 -7.73028 -6.99131 -6.97659 -6.97648 -5.75210 -5.74748 -5.74188 -0.95985 -0.93359 -0.87425 -0.81454 -0.77146 -0.72580 -0.72068 -0.69251 -0.65738 -0.64378 -0.63629 -0.61295 -0.59021 -0.54614 -0.54280 -0.52138 -0.47264 -0.45915 -0.45290 -0.43396 -0.42871 -0.42216 -0.41114 -0.40216 -0.39831 -0.39437 -0.38604 -0.38086 -0.37463 -0.36687 -0.36153 -0.35439 -0.35002 -0.34107 -0.33605 -0.33340 -0.32584 -0.32085 -0.31184 -0.30367 -0.26846 -0.25042 -0.24988 -0.23737 -0.22153 -0.21877 -0.21158 -0.20392 -0.06311 -0.03882 -0.02320 -0.01063 0.00348 0.03226 0.04480 0.05706 0.07510 0.08670 0.09123 0.09777 0.11235 0.11591 0.11946 0.12330 0.12624 0.13345 0.14041 0.14237 0.14782 0.15643 0.15986 0.16203 0.17180 0.17528 0.17992 0.18358 0.19078 0.19728 0.20950 0.21199 0.21678 0.23113 0.23824 0.24314 0.24414 0.25581 0.26076 0.26380 0.27394 0.28213 0.29311 0.29673 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10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22403 0.97423 1.01164 1.08683 0.92311 1.80273 1.78119 1.80333 0.22759 0.22938 0.22767 0.92026 0.64535 0.92645 0.96952 0.54181 0.98242 0.74106 1.22733 0.97797 1.00743 1.09157 0.85162 1.79696 1.80228 1.79626 0.21077 0.20998 0.21057 0.68414 0.75231 0.67941 0.52366 0.68424 0.48393 1.13238 0.85941 0.94335 0.91298 0.93303 1.34033 1.13915 0.15183 0.47184 0.39712 1.13253 0.85916 0.97466 0.86365 1.13719 1.18800 1.04951 0.31977 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0.74837 0.66169 0.79500 0.94860 0.88552 0.11181 0.19186 0.16496 0.50953 0.22560 0.51296 0.24323 0.51625 0.29206 0.51309 0.27038 0.50969 0.27089 0.50542 0.22541 0.50779 0.21618 0.50865 0.25152 0.50965 0.25807 0.50791 0.25303 0.50681 0.24998 0.50587 0.24590 0.50694 0.24602 0.50719 0.20227 0.50603 0.20894 0.51193 0.27674 0.51393 0.25254 0.51282 0.28894 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 Cl S O O N 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 -0.021373 0.268512 -0.281416 -0.231969 -0.254004 -0.065798 0.272322 -0.292978 -0.730489 0.520290 -0.243641 0.222017 -0.729861 -0.795059 -0.770051 -0.719822 -0.496528 0.264867 0.243816 0.191686 0.216531 0.219411 0.269174 0.276031 0.239839 0.232285 0.239060 0.243213 0.248226 0.247045 0.290540 0.285033 0.211330 0.233524 0.198236 0.00000 -2.07161516e-01 1.81639920e+00 -5.81907469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000091744 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.65189999999984 0 1 AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20665.inp" -scrdir="/scratch/" chk=000091744-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 000091744 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 35 32 16 16 14 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 34.9688527 31.9720718 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 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 3 0 0 0 2 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 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| 0.000283 0.000064 0.081850 0.022043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.371987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.1212796533 222 504 222 73 73 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 0 257.65189999999984 AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.396081 0.000000 6.994017 6.848940 0.000000 3.012614 6.148900 4.110799 0.000000 4.107018 4.034576 3.745739 2.332498 0.000000 5.298058 4.970264 2.411061 2.775563 1.509270 0.000000 4.630525 2.634427 4.786639 3.640253 1.441861 2.573667 0.000000 5.799237 5.644866 1.464093 3.154550 2.497872 1.546588 3.540344 0.000000 6.566778 4.763220 2.915738 4.249132 2.539665 1.535486 2.889868 2.544202 0.000000 5.104509 2.655120 5.840652 4.505983 2.545637 3.504382 1.462677 4.759710 3.427989 0.000000 5.289758 1.804557 5.257706 4.563706 2.489792 3.449982 1.392892 3.950658 3.635780 2.404659 0.000000 2.821090 4.923251 4.369659 1.261792 1.401735 2.484412 2.478827 3.145902 3.796913 3.379164 3.410272 0.000000 6.006718 1.799201 6.866351 5.758669 3.716445 4.659120 2.356950 5.763435 4.362491 1.381176 2.560377 4.562537 0.000000 5.132789 4.125079 6.156811 4.497003 3.075285 3.799297 2.622796 5.273478 3.742999 1.511866 3.831487 3.619239 2.559481 0.000000 5.656690 2.870828 5.059189 4.809156 3.131477 3.848405 2.619013 3.736239 4.244238 3.866569 1.502364 3.853341 4.029661 5.219993 0.000000 1.861434 4.641690 5.826486 2.474062 2.472666 3.868841 2.792170 4.500860 4.988722 3.432973 3.451236 1.541624 4.341781 3.807238 3.973713 0.000000 7.742112 7.867484 1.460587 4.938153 4.905159 3.744950 5.950907 2.430290 4.314758 7.130734 6.221120 5.342991 8.100260 7.539343 5.703556 6.727675 0.000000 5.203253 5.873437 2.575082 2.450579 2.106193 1.106122 3.338739 2.137658 2.178941 4.035818 4.401735 2.580611 5.321060 3.925448 4.860383 4.072027 3.897596 0.000000 5.151919 6.084515 2.121985 2.549155 2.679934 2.184387 3.891169 1.109321 3.500893 5.177189 4.300137 2.807185 6.231251 5.646641 3.943425 4.111093 2.644271 2.477231 0.000000 6.249760 5.139635 2.120633 3.942689 2.835102 2.203991 3.484775 1.113329 2.785491 4.798347 3.495741 3.667078 5.578674 5.595313 3.001219 4.790940 2.764678 3.080026 1.817044 0.000000 6.637206 4.787641 3.867430 4.557317 2.856166 2.203566 2.989611 3.515766 1.103096 3.030392 3.953330 4.039478 3.991031 3.010612 4.870915 5.100743 5.307685 2.522375 4.360065 3.835208 0.000000 6.913888 4.041897 3.407100 4.851170 2.818741 2.200204 2.716539 2.858519 1.104745 3.336330 3.057390 4.198530 3.967169 4.042748 3.600115 5.188144 4.640979 3.109940 3.851333 2.649806 1.789491 0.000000 7.397522 5.761774 2.478013 4.817804 3.464324 2.144426 3.970820 2.701420 1.102561 4.513197 4.629118 4.600572 5.416861 4.703754 5.044471 5.917820 3.828778 2.504977 3.730684 3.015240 1.789520 1.788855 0.000000 6.734685 2.511981 7.828969 6.682932 4.722267 5.612120 3.415855 6.788253 5.184791 2.229534 3.617844 5.509582 1.088597 2.941658 5.055621 5.197374 9.101445 6.197931 7.281078 6.622540 4.655306 4.812053 6.193646 0.000000 5.619654 4.740784 5.516498 4.391173 3.043214 3.312632 2.943251 4.854243 3.083527 2.175690 4.229354 3.727140 3.305209 1.104863 5.507925 4.318889 6.948731 3.286758 5.336742 5.294396 2.203823 3.608152 3.905049 3.730280 0.000000 5.919465 4.457510 7.154007 5.560014 4.155490 4.837431 3.527517 6.321902 4.581513 2.168511 4.570705 4.685234 2.691480 1.102750 6.033436 4.703977 8.559414 4.952050 6.738061 6.595527 3.719551 4.801290 5.493046 2.636829 1.786223 0.000000 4.245656 4.711221 6.366619 3.972941 3.107503 4.009828 2.964499 5.424321 4.335773 2.177913 4.225412 3.194135 3.274475 1.106635 5.504116 3.207076 7.690022 3.950985 5.586880 5.867857 3.725670 4.754594 5.273602 3.685955 1.773323 1.784128 0.000000 5.800246 3.044682 6.071968 5.467278 4.002142 4.880596 3.391770 4.728310 5.329661 4.494842 2.168451 4.491027 4.442891 5.893550 1.104956 4.266130 6.604258 5.846935 4.783968 3.993434 5.900820 4.670654 6.148316 5.386288 6.328963 6.634269 6.099918 0.000000 6.696444 3.240146 4.927499 5.532944 3.757947 4.104265 3.274447 3.805220 4.214175 4.448108 2.172643 4.672609 4.513423 5.807414 1.106558 4.996697 5.476152 5.186157 4.216721 2.849657 4.948566 3.390944 4.855977 5.489149 5.961124 6.583454 6.238114 1.781862 0.000000 5.103267 3.798733 4.397128 4.002978 2.743805 3.381995 2.772830 3.013843 4.132164 4.194119 2.145374 3.233551 4.667589 5.355961 1.103417 3.559137 4.938636 4.300368 2.996779 2.404578 4.867934 3.723026 4.849933 5.740484 5.541459 6.293675 5.480996 1.788098 1.785476 0.000000 2.417251 4.197104 6.393392 3.249577 2.740165 4.192614 2.614541 5.097814 5.048067 2.779857 3.381860 2.208042 3.597971 3.066751 4.262248 1.099508 7.436308 4.411936 4.900027 5.347238 4.946327 5.207301 6.060325 4.326028 3.792658 3.823048 2.448367 4.539541 5.267933 4.109762 0.000000 2.416695 4.304424 6.016660 3.125503 2.836829 4.237439 2.914004 4.595614 5.317717 3.779214 3.100350 2.187923 4.436331 4.502784 3.317583 1.101543 6.779244 4.658009 4.178644 4.651941 5.578655 5.313999 6.252113 5.344494 5.061598 5.367695 4.074357 3.395476 4.399957 2.939192 1.790469 0.000000 7.281491 8.238011 2.131793 4.573363 5.021091 4.058881 6.196715 2.712815 4.945900 7.433270 6.500525 5.164969 8.466829 7.801536 5.915032 6.496483 1.110342 4.075495 2.448084 3.185549 5.895103 5.336406 4.609336 9.497668 7.280691 8.865763 7.798064 6.723520 5.850149 5.004273 7.320424 6.544393 0.000000 8.645903 8.742404 2.061611 5.747373 5.764927 4.466838 6.814223 3.351052 4.831159 7.896017 7.154197 6.230415 8.884608 8.188215 6.713088 7.672917 1.101350 4.470911 3.643197 3.732152 5.749987 5.236041 4.127663 9.844057 7.487389 9.169416 8.373806 7.643285 6.421241 5.997632 8.341972 7.798409 1.805356 0.000000 8.145373 7.661782 2.136164 5.525482 5.197806 4.170612 6.054131 2.734468 4.602667 7.308757 6.073952 5.748190 8.130167 7.917942 5.351829 7.012209 1.111435 4.574900 3.022714 2.604359 5.673724 4.666424 4.184202 9.145817 7.411303 8.922230 8.145011 6.188230 4.962037 4.667645 7.718351 6.897605 1.806732 1.805209 0.000000 C12H18ClNO2S 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 0 257.65189999999984 AuxInfo=1/0/N:14,9,15,17,16,8,13,10,6,11,12,7,1,5,4,3,2/CRV:7.3,8.3,10.3,11.3,12.3,15.1/rA:35ClSOO1NCC3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s7;s2s7;s4s5;s2s10;s10;s11;s1s12;s3;s6;s8;s8;s9;s9;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3635702 0.3001455 0.2096367 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= 10731 NPrTT= 52412 LenC2= 9680 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1529.93206629510 -1529.80701019992 0.125056095179 -1530.11410911433 -0.307098914402 -1530.16484612617 -0.050737011842 -1530.31084559021 -0.145999464040 -1530.32302724906 -0.012181658855 -1530.32680861578 -0.003781366722 -1530.32718334285 -0.000374727064 -1530.32718932712 -0.000005984266 -1530.32739290523 -0.000203578119 -1530.32739201842 0.000000886818 -1530.32739348873 -0.000001470311 -1530.32739361411 -0.000000125386 -1530.32739366255 -0.000000048441 -1530.32739366862 -0.000000006066 -1530.32739366928 -0.000000000663 -1530.32739366929 -0.000000000012 -1530.32739366929 0.000000000003 -1530.32739367 18 1.524680866497e+03 -6.643908356956e+03 2.069778817137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 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= 1.09D-14 1.00D-09 XBig12= 2.23D+02 7.08D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.43D+01 2.10D+00. 105 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.04D-01 6.38D-02. 105 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.36D-04 1.66D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.45D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.86D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 6.72D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.407 -18.107 169.697 3.792 9.833 147.572 293.681 -64.639 303.217 1.788 36.321 273.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2644S 2017-06-18T21:58:11.000+02:00 -100.68628 -88.12861 -18.76396 -18.74289 -14.04743 -10.01151 -9.96358 -9.95858 -9.95715 -9.94687 -9.94274 -9.93737 -9.93701 -9.93457 -9.92146 -9.90982 -9.88902 -9.16488 -7.73027 -6.99131 -6.97658 -6.97647 -5.75210 -5.74747 -5.74187 -0.95985 -0.93359 -0.87425 -0.81454 -0.77146 -0.72580 -0.72068 -0.69251 -0.65738 -0.64378 -0.63629 -0.61295 -0.59021 -0.54614 -0.54280 -0.52138 -0.47265 -0.45915 -0.45290 -0.43397 -0.42871 -0.42216 -0.41115 -0.40215 -0.39830 -0.39437 -0.38604 -0.38086 -0.37463 -0.36686 -0.36153 -0.35439 -0.35001 -0.34107 -0.33605 -0.33340 -0.32583 -0.32085 -0.31183 -0.30367 -0.26846 -0.25041 -0.24987 -0.23737 -0.22153 -0.21877 -0.21158 -0.20392 -0.06311 -0.03882 -0.02320 -0.01063 0.00348 0.03226 0.04479 0.05706 0.07510 0.08670 0.09123 0.09777 0.11236 0.11591 0.11946 0.12331 0.12625 0.13345 0.14041 0.14237 0.14783 0.15643 0.15986 0.16204 0.17180 0.17528 0.17993 0.18359 0.19079 0.19729 0.20949 0.21201 0.21678 0.23113 0.23826 0.24314 0.24413 0.25584 0.26077 0.26380 0.27394 0.28213 0.29310 0.29672 0.30482 0.31292 0.32554 0.33374 0.33696 0.34268 0.35322 0.35606 0.37566 0.38158 0.38854 0.39689 0.40471 0.41523 0.43409 0.44415 0.44589 0.46483 0.47255 0.47988 0.48934 0.49100 0.50569 0.52616 0.53080 0.54879 0.55430 0.58263 0.59232 0.60943 0.61804 0.65478 0.65844 0.68307 0.69910 0.71380 0.72433 0.74091 0.75418 0.76596 0.79126 0.80650 0.84094 0.84883 0.86296 0.87706 0.88278 0.90507 0.91785 0.92919 0.94971 0.96341 0.98881 1.00222 1.02329 1.02854 1.04207 1.04922 1.05831 1.07098 1.08107 1.09887 1.10964 1.12987 1.14604 1.16285 1.16674 1.17515 1.20449 1.22525 1.23845 1.24895 1.27174 1.29105 1.30347 1.33421 1.41510 1.56452 1.68367 1.73109 5.08054 5.10624 5.23792 5.90542 5.91816 5.92844 7.39970 8.71518 22.33671 22.43681 22.49207 22.53488 22.54616 22.57926 22.60488 22.61888 22.63171 22.65515 22.67148 22.74069 31.56995 41.52976 41.55590 191.65530 217.59560 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 Cl S O O N 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 -0.021346 0.268358 -0.281350 -0.232081 -0.254096 -0.065657 0.271972 -0.293216 -0.730365 0.520394 -0.243426 0.222404 -0.729889 -0.795037 -0.770040 -0.719878 -0.496554 0.264822 0.243843 0.191743 0.216507 0.219394 0.269157 0.276038 0.239840 0.232267 0.239049 0.243196 0.248217 0.247049 0.290538 0.285044 0.211336 0.233534 0.198233 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 Cl S O O N C C C C C C C C C C C C -0.021346 0.268358 -0.281350 -0.232081 -0.254096 0.199165 0.271972 0.142371 -0.025307 0.520394 -0.243426 0.222404 -0.453851 -0.083881 -0.031579 -0.144296 0.146550 0.00000 4.17393847e-01 -1.79636718e+00 -5.28287794e-01 1.79406502e+02 -1.81066134e+01 1.69696814e+02 3.79174429e+00 9.83335183e+00 1.47572040e+02 -8.2647 -2.5986 -0.0018 -0.0002 0.0009 8.4078 20.6593 26.6140 53.2492 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 20.3229 26.5372 53.2093 59.2497 62.5598 78.8005 90.1108 94.1815 109.0710 128.0518 135.4586 163.3905 174.2551 216.0958 219.6236 233.8264 251.4878 261.5905 263.0286 291.2119 326.3816 333.7914 376.7840 391.1669 440.7279 459.4593 481.7192 534.5207 546.6168 559.8326 588.6314 673.7359 706.8942 731.2893 734.0364 748.3860 796.9806 877.9552 899.5411 910.9274 923.8739 927.5553 963.3450 982.4388 1026.4936 1040.3512 1041.2106 1058.6892 1074.5429 1112.3610 1127.0509 1147.5876 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