Gaussian 09 GINC-KIMIK2023 CBGUSER 000228212 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6171.inp" -scrdir="/scratch/" chk=000228212.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228212 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 10 29 10 4 11 23 5 6 10 7 13 14 8 15 16 9 17 18 9 19 20 21 22 12 24 25 26 27 28 1.3838 0.9909 1.2064 1.4872 1.4879 1.0299 1.5511 1.5437 1.5532 1.5317 1.1079 1.11 1.5332 1.1095 1.1077 1.5338 1.1079 1.1068 1.5327 1.1061 1.1112 1.107 1.1061 1.5287 1.1161 1.1121 1.0977 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 11 3 3 3 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 3 3 3 12 12 24 11 11 11 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 11 23 23 5 6 10 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 4 4 12 24 25 24 25 25 26 27 28 27 28 28 112.8039 117.6149 109.7472 109.9246 107.0703 111.109 110.927 111.0436 107.6557 108.9769 112.155 110.125 108.232 110.0708 109.9717 106.0898 112.2533 108.2136 110.3467 110.0058 109.339 106.5158 111.3853 110.1716 109.4768 109.8366 110.0175 105.8018 111.7131 109.5205 109.4661 110.1225 109.9993 105.8481 110.8382 109.8918 109.9839 109.9614 109.9573 106.0999 118.5737 109.7944 131.6253 115.5683 105.7278 109.2795 109.8037 110.1225 105.8218 112.1627 112.0862 111.0456 107.3827 106.739 107.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 29 29 11 11 11 23 23 23 4 4 4 23 23 23 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 24 24 24 25 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 4 5 6 10 5 6 10 12 24 25 12 24 25 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 28 0.8192 179.9927 173.3702 51.958 -69.4294 -60.0164 178.5715 57.1841 68.0601 -170.277 -56.7872 -58.4671 63.1958 176.6856 -174.0051 63.0495 -52.5116 -52.5517 -175.4971 68.9418 66.6644 -56.2809 -171.842 171.1952 49.6089 -66.5724 52.1387 -69.4476 174.3711 -66.2825 172.1312 55.95 -55.0275 124.0016 61.8141 -119.1569 -177.6592 1.3698 55.0493 -67.0985 176.9484 178.0252 55.8775 -60.0756 -65.4412 172.4111 56.458 -54.4809 -176.761 67.6054 66.0748 -56.2053 -171.8388 -177.2838 60.4361 -55.1975 -56.3299 65.4177 -178.1344 66.0111 -172.2412 -55.7934 -177.9153 -56.1676 60.2802 56.0446 -65.6623 177.8646 177.9788 56.272 -60.2011 -65.7349 172.5583 56.0852 -74.1426 46.7492 166.5201 166.4071 -72.701 47.0698 50.2675 171.1594 -69.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5488 LenP2D= 19161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.58D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00334 0.00490 0.00514 0.00573 0.00650 0.00685 0.01456 0.01823 0.01901 0.02158 0.03631 0.03759 0.03875 0.04141 0.04298 0.04741 0.04782 0.04847 0.05126 0.05322 0.05441 0.05496 0.05620 0.05737 0.06260 0.06608 0.06837 0.08008 0.08028 0.08256 0.08268 0.08326 0.08467 0.09024 0.10133 0.12013 0.12157 0.13145 0.13351 0.13738 0.15067 0.15456 0.15976 0.16003 0.16239 0.16991 0.20578 0.21858 0.23347 0.25361 0.26691 0.27167 0.27673 0.27933 0.28172 0.28754 0.28925 0.29483 0.30228 0.32002 0.32532 0.32588 0.32630 0.32716 0.32830 0.32865 0.32896 0.32939 0.32999 0.33022 0.33090 0.33768 0.34073 0.34202 0.34799 0.39898 0.42968 0.47869 0.49336 0.90171 RFO step: Lambda=-2.14543405D-07. 1 2 3 0.00127859 0.00000109 0.00000000 0.00000093 0.00000052 0.00000052 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.66813 1.88079 2.36691 2.81583 2.79932 1.94396 2.94355 2.92929 2.93188 2.91880 2.08997 2.09225 2.92595 2.09350 2.08891 2.92284 2.09684 2.09160 2.92165 2.09212 2.09098 2.09749 2.09218 2.93235 2.09356 2.08652 2.08586 2.09087 2.09156 1.89666 2.13235 1.93236 1.96538 1.86909 1.94265 1.91114 1.91431 1.91356 1.91258 1.97214 1.90915 1.85157 1.92945 1.91861 1.87922 1.97123 1.86152 1.92597 1.92085 1.89987 1.88231 1.93283 1.92144 1.90802 1.91259 1.92897 1.85862 1.96033 1.89840 1.90402 1.92176 1.91473 1.86188 1.93414 1.90262 1.92734 1.91145 1.92064 1.86629 2.10309 1.94086 2.23726 2.04687 1.85457 1.88945 1.90015 1.91364 1.84864 1.94941 1.93553 1.92309 1.89024 1.88190 1.88146 -0.01199 3.06751 2.93194 0.83972 -1.27763 -0.97159 -3.06381 1.10202 1.28223 -2.87221 -0.89310 -1.08474 1.04400 3.02311 -3.05723 1.06852 -0.95386 -0.94694 -3.10438 1.15642 1.15392 -1.00352 -3.02591 2.97581 0.86357 -1.17646 0.91059 -1.20164 3.04151 -1.19087 2.98008 0.94006 -1.12842 1.94510 0.91744 -2.29222 3.01935 -0.19031 0.98920 -1.12863 3.11863 3.13541 1.01758 -1.01835 -1.07548 3.08987 1.05395 -0.93485 -3.06663 1.19196 1.14335 -0.98843 -3.01302 -3.08036 1.07104 -0.95355 -0.96738 1.13754 -3.10021 1.15567 -3.02260 -0.97717 -3.08449 -0.97958 1.06586 0.94740 -1.15226 3.08414 3.06587 0.96620 -1.08058 -1.17330 3.01023 0.96345 -1.13177 0.97848 3.06021 3.04642 -1.12652 0.95521 1.03138 -3.14156 -1.05983 0.00010 0.00004 0.00020 0.00003 0.00006 0.00006 -0.00006 -0.00002 0.00009 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00010 0.00006 0.00007 0.00008 0.00006 0.00010 -0.00010 -0.00003 0.00011 -0.00010 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00005 0.00001 0.00004 0.00001 0.00007 -0.00008 0.00011 0.00017 -0.00021 -0.00012 0.00035 0.00003 -0.00010 0.00004 -0.00003 0.00008 -0.00019 0.00003 0.00000 0.00011 0.00009 -0.00014 0.00002 0.00000 -0.00004 0.00007 -0.00010 0.00005 -0.00016 0.00003 0.00004 0.00015 -0.00006 -0.00008 0.00000 0.00000 0.00002 0.00014 -0.00003 -0.00001 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0.00025 -0.00005 0.00028 0.00011 0.00030 0.00070 0.00053 0.00072 0.00133 0.00121 0.00139 0.00101 0.00090 0.00107 0.00091 0.00074 0.00062 0.00074 0.00057 0.00045 0.00095 0.00078 0.00066 -0.00123 -0.00104 -0.00110 -0.00105 -0.00086 -0.00092 -0.00137 -0.00118 -0.00124 0.00036 0.00003 0.00017 -0.00017 0.00063 0.00029 0.00003 0.00022 -0.00007 0.00037 0.00056 0.00027 0.00035 0.00054 0.00025 0.00062 0.00085 0.00060 0.00036 0.00059 0.00034 0.00045 0.00068 0.00043 -0.00056 -0.00075 -0.00060 -0.00074 -0.00092 -0.00077 -0.00029 -0.00048 -0.00033 0.00026 0.00048 0.00026 -0.00007 0.00016 -0.00006 0.00026 0.00049 0.00027 -0.00180 -0.00221 -0.00237 -0.00169 -0.00210 -0.00226 -0.00199 -0.00240 -0.00255 2.66840 1.88089 2.36719 2.81600 2.79950 1.94411 2.94332 2.92926 2.93217 2.91882 2.08997 2.09230 2.92605 2.09356 2.08884 2.92287 2.09674 2.09158 2.92171 2.09206 2.09096 2.09752 2.09215 2.93241 2.09349 2.08657 2.08582 2.09098 2.09153 1.89630 2.13229 1.93237 1.96567 1.86886 1.94246 1.91116 1.91466 1.91368 1.91251 1.97229 1.90938 1.85134 1.92937 1.91843 1.87934 1.97149 1.86126 1.92600 1.92071 1.89981 1.88248 1.93269 1.92141 1.90784 1.91254 1.92906 1.85896 1.96029 1.89818 1.90404 1.92172 1.91472 1.86217 1.93406 1.90251 1.92735 1.91140 1.92070 1.86646 2.10286 1.94115 2.23718 2.04679 1.85455 1.88931 1.90012 1.91373 1.84886 1.94942 1.93518 1.92304 1.89010 1.88237 1.88154 -0.01174 3.06746 2.93222 0.83983 -1.27733 -0.97089 -3.06328 1.10274 1.28356 -2.87100 -0.89171 -1.08374 1.04489 3.02418 -3.05631 1.06927 -0.95325 -0.94620 -3.10381 1.15686 1.15487 -1.00274 -3.02525 2.97458 0.86253 -1.17756 0.90954 -1.20250 3.04059 -1.19224 2.97890 0.93881 -1.12806 1.94513 0.91760 -2.29239 3.01998 -0.19002 0.98924 -1.12841 3.11856 3.13578 1.01813 -1.01808 -1.07513 3.09041 1.05420 -0.93422 -3.06578 1.19256 1.14372 -0.98785 -3.01268 -3.07990 1.07172 -0.95312 -0.96794 1.13678 -3.10081 1.15493 -3.02353 -0.97794 -3.08478 -0.98006 1.06553 0.94765 -1.15178 3.08440 3.06580 0.96636 -1.08064 -1.17304 3.01071 0.96371 -1.13357 0.97626 3.05784 3.04473 -1.12862 0.95296 1.02940 3.13923 -1.06238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000025 0.005645 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.973233e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 10 29 10 4 11 23 5 6 10 7 13 14 8 15 16 9 17 18 9 19 20 21 22 12 24 25 26 27 28 1.4119 0.9953 1.2525 1.4901 1.4813 1.0287 1.5577 1.5501 1.5515 1.5446 1.106 1.1072 1.5483 1.1078 1.1054 1.5467 1.1096 1.1068 1.5461 1.1071 1.1065 1.1099 1.1071 1.5517 1.1079 1.1041 1.1038 1.1064 1.1068 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 10 4 4 11 3 3 3 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 2 3 3 3 12 12 24 11 11 11 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 11 23 23 5 6 10 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 4 4 12 24 25 24 25 25 26 27 28 27 28 28 108.6706 122.1746 110.7163 112.6081 107.0909 111.3057 109.5 109.6818 109.639 109.5825 112.9953 109.3865 106.0872 110.5492 109.9284 107.6712 112.9433 106.6573 110.3502 110.0564 108.8543 107.8485 110.7433 110.0905 109.3217 109.5834 110.5216 106.4909 112.3184 108.7701 109.0921 110.1086 109.706 106.6776 110.8178 109.0123 110.4285 109.5183 110.0443 106.9303 120.4983 111.2034 128.1854 117.277 106.2591 108.2578 108.8708 109.6432 105.9191 111.6929 110.8978 110.1847 108.3027 107.8248 107.7998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 11 11 11 23 23 23 4 4 4 23 23 23 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 24 24 24 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 10 10 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 4 5 6 10 5 6 10 12 24 25 12 24 25 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 -0.6871 175.7556 167.9881 48.1126 -73.2027 -55.668 -175.5435 63.1412 73.4665 -164.5657 -51.1707 -62.1513 59.8166 173.2115 -175.1662 61.2219 -54.6524 -54.2558 -177.8678 66.2579 66.1146 -57.4974 -173.3717 170.5012 49.4789 -67.406 52.1731 -68.8492 174.2659 -68.2316 170.7461 53.8612 -64.6538 111.4461 52.5653 -131.3348 172.996 -10.904 56.6772 -64.6657 178.6844 179.6458 58.3029 -58.347 -61.6205 177.0366 60.3867 -53.5627 -175.705 68.2945 65.5093 -56.633 -172.6335 -176.4914 61.3662 -54.6343 -55.4265 65.176 -177.629 66.215 -173.1824 -55.9874 -176.7283 -56.1258 61.0692 54.2819 -66.0199 176.7082 175.6611 55.3594 -61.9125 -67.225 172.4732 55.2013 -64.8455 56.0625 175.337 174.5472 -64.5448 54.7297 59.0939 180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.228699 0.000000 2.840653 3.531452 0.000000 2.404779 2.521296 1.487207 0.000000 2.876334 3.503868 2.443796 1.551135 0.000000 3.740900 2.910654 2.499718 1.543738 2.551236 0.000000 3.613571 3.646992 3.824456 2.558178 1.531749 2.966784 0.000000 4.332273 3.095511 3.860738 2.554733 2.962678 1.533238 2.524718 0.000000 4.621977 3.957297 4.302097 2.985576 2.532217 2.537475 1.533791 1.532697 0.000000 1.383798 1.206368 2.504845 1.553180 2.505950 2.520893 3.049404 3.067295 3.655890 0.000000 3.606449 3.850966 1.487901 2.545001 3.840464 2.990086 5.080768 4.481272 5.301806 3.156050 0.000000 3.335923 3.435312 2.552249 3.213852 4.618146 3.750308 5.705218 5.040772 6.018714 3.054697 1.528669 0.000000 2.505506 3.804744 2.715578 2.194527 1.107875 3.511351 2.176784 3.965739 3.492863 2.709161 4.157313 4.770168 0.000000 3.829986 4.473680 2.600083 2.171523 1.110011 2.848108 2.177119 3.393761 2.826880 3.464913 3.992516 5.063992 1.772329 0.000000 4.549614 3.997631 2.650814 2.164479 2.850555 1.109550 3.405723 2.178516 2.839056 3.474759 3.123123 4.231850 3.858260 2.699518 0.000000 4.005178 2.815620 2.816294 2.190730 3.513779 1.107712 3.962896 2.168572 3.489983 2.729813 2.734779 3.232207 4.355161 3.863280 1.776772 0.000000 3.218471 3.125030 4.221784 2.868130 2.178060 3.395884 1.107860 2.819737 2.175568 2.750634 5.380138 5.713497 2.492490 3.094833 4.097255 4.208875 0.000000 4.375283 4.682274 4.605511 3.510780 2.168382 3.971131 1.106826 3.485976 2.177110 4.041224 5.963559 6.663781 2.508240 2.484405 4.233283 5.012380 1.766419 0.000000 5.377482 3.941062 4.656420 3.505663 3.965781 2.169683 3.486381 1.106066 2.176919 4.062727 5.072026 5.669702 5.012763 4.218666 2.484776 2.501066 3.826740 4.328888 0.000000 4.042311 2.410720 4.253045 2.861726 3.394354 2.172847 2.821083 1.111245 2.179231 2.765999 4.781085 5.005582 4.217669 4.090083 3.091942 2.468763 2.663119 3.829164 1.769056 0.000000 5.332657 4.853193 4.467865 3.400158 2.824620 2.833695 2.175638 2.175568 1.107010 4.410350 5.478152 6.428543 3.832763 2.668047 2.686437 3.839223 3.089813 2.490109 2.492087 3.094350 0.000000 5.353413 4.501597 5.367413 3.992557 3.490183 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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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13228 0.85945 0.94439 0.88584 1.22711 1.04765 1.19808 0.47258 0.26445 0.41183 1.13243 0.85921 0.97088 0.83310 1.07138 1.22449 1.12281 0.37023 0.36143 0.25278 1.15940 0.83087 0.83252 0.81315 0.93931 1.13548 0.95630 0.12847 0.35351 0.17610 1.17440 0.81389 0.73102 0.52277 0.83698 0.82242 0.89382 -0.05627 -0.00468 -0.03258 1.17428 0.81413 0.72224 0.64842 0.86189 0.92966 0.87394 0.09235 0.20838 0.15701 1.17426 0.81417 0.72030 0.65460 0.89000 0.89805 0.88482 0.12908 0.19444 0.13473 1.17427 0.81424 0.72156 0.62881 0.87814 0.89741 0.89341 0.11050 0.17152 0.11679 1.17425 0.81423 0.71920 0.64216 0.85539 0.92661 0.88941 0.06679 0.20838 0.13709 1.17428 0.81426 0.72337 0.61735 0.89375 0.90119 0.86932 0.14454 0.17066 0.07730 1.17466 0.81370 0.81062 0.26374 0.72749 0.90007 0.81245 0.18460 0.12861 0.08920 1.17432 0.81429 0.73091 0.62628 0.84588 0.89348 0.88878 0.12817 0.13716 0.18358 1.17421 0.81433 0.72684 0.67406 0.91092 0.89821 0.92070 0.19715 0.14944 0.21357 0.51247 0.26547 0.50928 0.26313 0.51031 0.26673 0.51445 0.27282 0.51557 0.27251 0.51500 0.28580 0.51561 0.29067 0.50967 0.24322 0.51453 0.29483 0.51584 0.28189 0.50402 0.23178 0.51271 0.27451 0.51464 0.25813 0.51473 0.24406 0.51340 0.27340 0.51322 0.26835 0.47287 0.15475 -0.6859 -0.3417 0.9320 1.2066 -68.7930 -72.1444 -77.1193 1.9007 -0.2461 -5.7013 3.8926 0.5411 -4.4337 1.9007 -0.2461 -5.7013 1.9605 -42.5508 -13.6916 -3.3603 -7.1306 -3.1521 5.2697 -1.6181 -0.5536 4.4893 -1595.8686 -523.4477 -502.1649 -6.4771 -13.2789 45.8590 -18.8172 -11.1770 12.5274 -348.0756 -345.2680 -196.2026 4.5394 -9.1234 1.2431 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314587 0.000000 2.945150 3.453086 0.000000 2.446460 2.525586 1.490074 0.000000 2.867562 3.626001 2.451707 1.557659 0.000000 3.787736 2.893861 2.510312 1.550113 2.540782 0.000000 3.547831 3.860445 3.852338 2.586839 1.544564 2.987721 0.000000 4.349608 3.212111 3.889526 2.582915 2.965203 1.548348 2.546049 0.000000 4.596824 4.143117 4.345359 3.027249 2.543665 2.570189 1.546703 1.546072 0.000000 1.411913 1.252516 2.484118 1.551486 2.541233 2.534182 3.109675 3.126099 3.724048 0.000000 3.844205 3.811497 1.481336 2.601050 3.863948 3.052438 5.148472 4.572791 5.384215 3.236229 0.000000 3.739991 3.513528 2.590197 3.379163 4.775685 3.911794 5.927759 5.270900 6.247433 3.284334 1.551730 0.000000 2.495396 3.953249 2.696027 2.189322 1.105965 3.499856 2.192728 3.980225 3.509092 2.751230 4.159396 4.914449 0.000000 3.844952 4.531447 2.589983 2.146602 1.107171 2.776188 2.185695 3.334352 2.800725 3.470966 3.943536 5.132900 1.786726 0.000000 4.581187 3.963451 2.634900 2.148169 2.806636 1.107831 3.408173 2.191160 2.867367 3.467934 3.117406 4.305403 3.801791 2.584341 0.000000 4.082567 2.701975 2.833028 2.194662 3.506780 1.105406 3.979083 2.173827 3.512867 2.729225 2.837012 3.407717 4.349873 3.796513 1.788826 0.000000 3.109713 3.374390 4.233390 2.878453 2.189593 3.403418 1.109601 2.837987 2.184946 2.802301 5.458416 5.962262 2.525582 3.104840 4.090207 4.210152 0.000000 4.284709 4.905049 4.625748 3.533884 2.177621 3.992499 1.106826 3.510731 2.194909 4.094655 6.008187 6.862566 2.512666 2.517057 4.236305 5.029171 1.775816 0.000000 5.405486 4.033648 4.670248 3.523496 3.956344 2.173982 3.507250 1.107100 2.189280 4.118352 5.141677 5.870911 5.014577 4.133992 2.490135 2.501581 3.854234 4.354894 0.000000 4.060331 2.577612 4.283063 2.889618 3.409601 2.177725 2.846858 1.106500 2.183661 2.839871 4.901473 5.286830 4.256609 4.048753 3.095094 2.462315 2.691116 3.858753 1.775706 0.000000 5.314016 5.002381 4.504580 3.434498 2.818441 2.864021 2.177796 2.183804 1.109941 4.465543 5.527092 6.607666 3.821307 2.621014 2.716788 3.864265 3.093872 2.497224 2.493483 3.095891 0.000000 5.306507 4.717163 5.409170 4.031801 3.508392 3.525026 2.193950 2.188479 1.107132 4.481402 6.424631 7.192028 4.358755 3.821248 3.877057 4.341818 2.503824 2.549140 2.542193 2.492793 1.781408 0.000000 2.652376 3.827524 1.028698 2.088778 2.621220 3.409540 4.102609 4.650611 4.903306 2.723768 2.103376 2.877110 2.421466 2.840728 3.579116 3.780050 4.395243 4.736443 5.528394 4.952006 5.100384 5.935176 0.000000 4.623960 4.885353 2.083433 3.462671 4.483266 3.955174 5.888997 5.495976 6.178108 4.218984 1.107866 2.178825 4.665263 4.358352 3.779752 3.826300 6.298859 6.638324 6.023805 5.925108 6.176166 7.256202 2.408371 0.000000 4.512598 3.967589 2.106735 2.810692 4.134006 2.652614 5.239276 4.165649 5.149845 3.600832 1.104141 2.186071 4.679836 4.110793 2.566761 2.241524 5.625149 6.148681 4.520842 4.593052 5.214500 6.160497 2.986522 1.765649 0.000000 3.419643 2.636698 2.932522 3.215974 4.703628 3.597878 5.620628 4.753611 5.856396 2.753227 2.211880 1.103788 4.929802 5.234209 4.234636 2.958692 5.504332 6.632515 5.347734 4.577513 6.366480 6.700040 3.327125 3.108830 2.543762 0.000000 3.470369 3.837047 2.859105 3.740228 4.940847 4.614094 6.161584 5.920646 6.728466 3.454760 2.203845 1.106443 4.828441 5.367281 5.041330 4.277714 6.117875 7.014321 6.647172 5.877732 7.130044 7.669689 2.737606 2.558848 3.109779 1.791541 0.000000 4.827316 4.402241 3.516294 4.371873 5.794638 4.677126 6.942704 6.054020 7.136991 4.330773 2.195018 1.106808 5.979180 6.060099 4.959469 4.014367 7.006970 7.891037 6.515636 6.089834 7.439624 8.077231 3.844121 2.484657 2.533001 1.786421 1.788282 0.000000 0.995271 2.370149 3.808320 3.309568 3.803799 4.499525 4.278485 4.937323 5.277392 1.970728 4.495530 4.067208 3.426808 4.816189 5.388245 4.638513 3.637073 5.007383 5.960342 4.447689 6.095718 5.866858 3.516683 5.301545 5.157107 3.594284 3.708758 5.084587 0.000000 1.3663744 0.6946813 0.6429596 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5472 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.296205298484 -557.415102198774 -0.118896900290 -557.545291630842 -0.130189432068 -556.705973083269 0.839318547573 -557.528514509393 -0.822541426124 -557.629727024624 -0.101212515231 -557.630025126440 -0.000298101816 -557.630165656958 -0.000140530518 -557.630175383929 -0.000009726971 -557.630133947941 0.000041435988 -557.630133944837 0.000000003104 -557.630134239397 -0.000000294560 -557.630134327179 -0.000000087781 -557.630134363925 -0.000000036747 -557.630134364793 -0.000000000868 -557.630134364809 -0.000000000016 -557.630134364813 -0.000000000004 -557.630134365 17 5.552391354868e+02 -2.899659080956e+03 9.874850836113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69836834e-01 -1.34419785e-01 3.66695823e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009096136 -0.004592013 0.029953785 0.010026630 -0.023119665 -0.068950257 -0.001371826 0.002337195 -0.005920376 -0.002277892 0.001395339 0.001140623 0.000857610 0.002012060 0.006333548 -0.003586517 0.004596216 -0.002313575 0.006465734 -0.004021532 0.005704296 0.003099592 -0.003542581 -0.009362027 0.007396754 -0.000743906 -0.002377076 -0.003130575 0.021839560 0.047622128 -0.000315434 0.012326945 0.007474760 -0.005010873 -0.003859710 -0.007102363 -0.001537970 0.000154439 -0.001823534 -0.001596684 0.000076611 -0.004115713 -0.000271133 -0.001702093 0.002083229 0.001075928 -0.001260331 0.000427131 -0.000077508 -0.000873806 -0.001391752 -0.000165624 -0.000023438 0.000805654 -0.000148513 0.001594407 -0.000204135 0.000638481 0.002969230 0.002083648 -0.000933096 0.001807520 0.001424758 0.000779200 -0.000628171 -0.000542833 0.001296787 0.000246977 0.002116816 0.002526033 -0.003019316 -0.003197051 -0.001311041 -0.002479108 0.005002830 0.002566773 -0.001880142 -0.002907936 -0.001215567 -0.002772184 0.005954376 -0.005579162 0.003192031 -0.003134421 0.000896030 -0.000030535 -0.004784534 0.068950257 0.010777210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.638112083182 -557.638132332630 -0.000020249448 -557.638132137650 0.000000194980 -557.638132499033 -0.000000361383 -557.638132577739 -0.000000078706 -557.638132586700 -0.000000008961 -557.638132587455 -0.000000000755 -557.638132587462 -0.000000000008 -557.638132587470 -0.000000000008 -557.638132587 9 5.548298434470e+02 -2.876667753548e+03 9.762659467917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -18.807072 -18.763836 -13.984383 -10.027796 -9.950868 -9.919801 -9.889439 -9.889401 -9.888342 -9.885248 -9.883467 -9.878855 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13236 0.85936 0.95125 0.89701 1.23705 1.03641 1.17022 0.48829 0.25991 0.40430 1.13252 0.85914 0.97412 0.85750 1.04927 1.24259 1.08665 0.38268 0.40004 0.25581 1.15932 0.83100 0.82530 0.79272 0.94918 1.14103 0.95771 0.14272 0.37166 0.17773 1.17442 0.81391 0.73133 0.52660 0.82682 0.81990 0.89724 -0.05717 -0.00585 -0.02811 1.17430 0.81414 0.72280 0.65107 0.85774 0.92850 0.87329 0.09051 0.19146 0.15665 1.17427 0.81418 0.72078 0.65777 0.88449 0.89473 0.88653 0.13026 0.19045 0.13030 1.17429 0.81425 0.72163 0.63456 0.87136 0.89612 0.89069 0.10567 0.17224 0.11717 1.17428 0.81423 0.72026 0.64206 0.84889 0.92502 0.88648 0.06919 0.20667 0.13746 1.17430 0.81427 0.72291 0.62528 0.89076 0.89841 0.86362 0.14632 0.17204 0.07971 1.17476 0.81375 0.81082 0.29171 0.71338 0.87828 0.80499 0.20196 0.12360 0.07100 1.17433 0.81431 0.73150 0.62792 0.84081 0.88858 0.89713 0.11079 0.14117 0.18026 1.17426 0.81437 0.72571 0.68270 0.89811 0.89579 0.91246 0.18589 0.16852 0.20938 0.51306 0.26917 0.51056 0.27106 0.51118 0.27289 0.51392 0.26825 0.51410 0.27732 0.51456 0.28837 0.51477 0.29254 0.51241 0.24924 0.51347 0.29874 0.51510 0.28339 0.50282 0.23111 0.51540 0.27225 0.51760 0.25351 0.51098 0.24331 0.51012 0.28684 0.50916 0.27898 0.47329 0.15398 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.436169 -0.240340 -0.348358 0.300903 -0.460447 -0.483768 -0.397991 -0.424539 -0.387611 0.115765 -0.406792 -0.667186 0.217769 0.218373 0.215929 0.217835 0.208572 0.197063 0.192687 0.238349 0.187795 0.201510 0.266073 0.212341 0.228893 0.245710 0.203048 0.211860 0.372726 0.00000 -1.99423230e-01 2.36658734e-02 4.61471771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5069 0.0602 1.1729 1.2792 -69.1378 -71.5078 -77.5186 0.9222 -1.2569 -4.8936 3.5836 1.2136 -4.7972 0.9222 -1.2569 -4.8936 2.9991 -38.7071 -10.8570 -3.1853 -4.0414 -1.7598 4.8443 2.4882 -0.4163 4.6237 -1683.2655 -523.8915 -511.6434 -8.0374 -25.1203 44.2744 -10.6522 -23.9832 15.7894 -366.2534 -358.2821 -202.8457 4.1462 -13.4489 -0.5621 0 -557.6381326 4.203E-9 4.498E-5 2.6643309,0.9022633,-3.5665941,0.6855968,-0.9344434,-3.6382624 C01 [X(C9H17N1O2)] -0.1994232 0.0236659 0.4614718 @ -0.000039768 -0.000039415 0.000106567 -0.000040210 -0.000104833 -0.000161902 0.000012759 0.000051583 0.000029887 0.000116340 0.000071210 0.000000075 -0.000099308 -0.000022706 -0.000012443 -0.000077749 -0.000025438 -0.000039098 0.000044334 -0.000056923 0.000022740 0.000033132 -0.000023954 -0.000072800 0.000035520 -0.000005595 -0.000017855 0.000056237 0.000089049 0.000124210 -0.000057010 0.000062436 -0.000035211 -0.000033541 0.000000285 -0.000105236 0.000021322 0.000007660 0.000007099 0.000010107 0.000029772 -0.000020482 0.000008386 0.000006681 0.000006538 0.000017395 -0.000022901 0.000006507 -0.000019590 0.000037216 -0.000003513 -0.000018495 0.000028207 0.000008497 -0.000012439 -0.000002909 0.000023783 -0.000006356 -0.000008595 0.000022452 -0.000013825 0.000004727 -0.000000612 -0.000009795 -0.000014958 0.000004122 0.000009443 -0.000019061 0.000054956 0.000015311 -0.000006511 -0.000018850 0.000039703 -0.000010002 -0.000027517 0.000000498 -0.000000795 0.000034307 0.000017257 -0.000009767 0.000037746 0.000001941 0.000012837 0.000039279 -0.000011601 -0.000027301 -0.000013246 154.10179999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228212 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6802.inp" -scrdir="/scratch/" chk=000228212-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228212 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000562 0.000135 0.110853 0.031967 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.369653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.9338196770 154 356 154 47 47 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 29 29 29 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314586 0.000000 2.945150 3.453086 0.000000 2.446461 2.525586 1.490075 0.000000 2.867563 3.626001 2.451707 1.557659 0.000000 3.787736 2.893861 2.510311 1.550112 2.540782 0.000000 3.547831 3.860445 3.852338 2.586839 1.544564 2.987720 0.000000 4.349608 3.212112 3.889526 2.582915 2.965203 1.548348 2.546048 0.000000 4.596825 4.143117 4.345359 3.027249 2.543665 2.570189 1.546702 1.546072 0.000000 1.411913 1.252516 2.484117 1.551485 2.541234 2.534182 3.109675 3.126099 3.724048 0.000000 3.844205 3.811497 1.481336 2.601050 3.863948 3.052438 5.148472 4.572791 5.384215 3.236228 0.000000 3.739991 3.513528 2.590197 3.379164 4.775686 3.911794 5.927759 5.270900 6.247433 3.284334 1.551730 0.000000 2.495396 3.953249 2.696027 2.189323 1.105966 3.499856 2.192728 3.980226 3.509093 2.751231 4.159396 4.914449 0.000000 3.844953 4.531448 2.589984 2.146602 1.107172 2.776188 2.185695 3.334353 2.800725 3.470967 3.943536 5.132901 1.786727 0.000000 4.581188 3.963452 2.634900 2.148170 2.806636 1.107832 3.408173 2.191160 2.867367 3.467935 3.117406 4.305404 3.801792 2.584342 0.000000 4.082567 2.701975 2.833028 2.194662 3.506781 1.105407 3.979083 2.173828 3.512867 2.729225 2.837011 3.407717 4.349874 3.796514 1.788826 0.000000 3.109713 3.374390 4.233389 2.878453 2.189593 3.403418 1.109601 2.837988 2.184946 2.802301 5.458416 5.962262 2.525582 3.104840 4.090208 4.210153 0.000000 4.284710 4.905050 4.625748 3.533884 2.177621 3.992499 1.106826 3.510731 2.194909 4.094656 6.008187 6.862566 2.512667 2.517057 4.236305 5.029172 1.775816 0.000000 5.405487 4.033649 4.670248 3.523496 3.956344 2.173982 3.507250 1.107100 2.189279 4.118352 5.141677 5.870912 5.014578 4.133993 2.490134 2.501582 3.854234 4.354894 0.000000 4.060331 2.577612 4.283063 2.889617 3.409601 2.177725 2.846857 1.106500 2.183662 2.839871 4.901472 5.286830 4.256610 4.048753 3.095094 2.462315 2.691117 3.858754 1.775706 0.000000 5.314016 5.002381 4.504581 3.434498 2.818440 2.864021 2.177795 2.183803 1.109941 4.465542 5.527091 6.607666 3.821307 2.621014 2.716788 3.864265 3.093872 2.497224 2.493483 3.095891 0.000000 5.306507 4.717163 5.409170 4.031801 3.508392 3.525026 2.193950 2.188479 1.107132 4.481401 6.424631 7.192028 4.358756 3.821248 3.877057 4.341818 2.503824 2.549140 2.542193 2.492793 1.781407 0.000000 2.652376 3.827524 1.028697 2.088778 2.621221 3.409539 4.102609 4.650611 4.903306 2.723768 2.103375 2.877109 2.421466 2.840729 3.579116 3.780049 4.395243 4.736443 5.528394 4.952005 5.100384 5.935175 0.000000 4.623960 4.885354 2.083433 3.462671 4.483266 3.955174 5.888997 5.495977 6.178108 4.218984 1.107866 2.178824 4.665263 4.358352 3.779752 3.826299 6.298858 6.638324 6.023805 5.925108 6.176166 7.256202 2.408371 0.000000 4.512598 3.967589 2.106735 2.810692 4.134006 2.652613 5.239276 4.165649 5.149845 3.600831 1.104142 2.186072 4.679836 4.110793 2.566761 2.241523 5.625149 6.148681 4.520842 4.593051 5.214500 6.160497 2.986522 1.765649 0.000000 3.419642 2.636697 2.932522 3.215974 4.703628 3.597878 5.620628 4.753611 5.856396 2.753226 2.211880 1.103789 4.929802 5.234210 4.234636 2.958692 5.504332 6.632516 5.347735 4.577512 6.366480 6.700040 3.327125 3.108831 2.543763 0.000000 3.470369 3.837048 2.859105 3.740228 4.940848 4.614094 6.161584 5.920646 6.728467 3.454760 2.203845 1.106443 4.828442 5.367282 5.041331 4.277714 6.117874 7.014321 6.647172 5.877731 7.130044 7.669689 2.737606 2.558848 3.109779 1.791541 0.000000 4.827316 4.402242 3.516294 4.371873 5.794639 4.677126 6.942704 6.054021 7.136991 4.330773 2.195018 1.106808 5.979181 6.060099 4.959470 4.014367 7.006970 7.891037 6.515637 6.089834 7.439624 8.077231 3.844121 2.484657 2.533001 1.786422 1.788282 0.000000 0.995271 2.370148 3.808320 3.309568 3.803799 4.499525 4.278486 4.937323 5.277393 1.970729 4.495530 4.067209 3.426808 4.816190 5.388246 4.638513 3.637073 5.007384 5.960343 4.447690 6.095718 5.866858 3.516683 5.301546 5.157107 3.594284 3.708759 5.084587 0.000000 C9H17NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,12.1/rA:29OO1NCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s2s4;s3;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3663743 0.6946813 0.6429595 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= 5671 NPrTT= 28269 LenC2= 5472 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.306426824294 -557.419768846169 -0.113342021875 -557.508527507368 -0.088758661199 -556.663298761980 0.845228745387 -557.546933206374 -0.883634444393 -557.634404527137 -0.087471320763 -557.637655749301 -0.003251222163 -557.638025672125 -0.000369922824 -557.638056361558 -0.000030689433 -557.638058876394 -0.000002514836 -557.638099546052 -0.000040669658 -557.638099550455 -0.000000004403 -557.638099735689 -0.000000185235 -557.638099891445 -0.000000155756 -557.638099900123 -0.000000008677 -557.638099900498 -0.000000000375 -557.638099900537 -0.000000000039 -557.638099900549 -0.000000000012 -557.638099901 18 5.548299282280e+02 -2.876667808390e+03 9.762659605845e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098395. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.29D+02 4.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 7.00D+01 2.18D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 1.63D-01 4.92D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 4.00D-05 5.87D-04. 40 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 2.18D-09 4.73D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 1.27D-13 4.50D-08. 1 vectors produced by pass 6 Test12= 5.59D-15 1.11D-09 XBig12= 1.18D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 392 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.624 1.810 103.000 1.457 -0.814 100.841 162.935 4.082 173.679 6.716 1.140 195.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.300S Sun Jan 7 00:38:12 2018 -18.80707 -18.76383 -13.98440 -10.02779 -9.95086 -9.91980 -9.88944 -9.88939 -9.88834 -9.88524 -9.88347 -9.87884 -1.01182 -0.93115 -0.82871 -0.74342 -0.68495 -0.66665 -0.64188 -0.59396 -0.55722 -0.54578 -0.51952 -0.49089 -0.44968 -0.43022 -0.42119 -0.40602 -0.39568 -0.38243 -0.37899 -0.37512 -0.35482 -0.34624 -0.34245 -0.33014 -0.32540 -0.31415 -0.31099 -0.29717 -0.29278 -0.27731 -0.26931 -0.26642 -0.25661 -0.23428 -0.16994 -0.05318 0.03420 0.08290 0.08729 0.10463 0.10628 0.11469 0.11517 0.12655 0.13305 0.13697 0.14321 0.14607 0.16404 0.16959 0.17390 0.17986 0.18093 0.18929 0.19080 0.20070 0.20551 0.21227 0.21407 0.22482 0.23495 0.23981 0.25385 0.25995 0.26344 0.27765 0.28948 0.30294 0.31110 0.31506 0.32032 0.33666 0.34301 0.35747 0.37390 0.38214 0.39521 0.41139 0.43109 0.43672 0.45604 0.47933 0.48693 0.49511 0.50782 0.52096 0.52993 0.54445 0.56183 0.57957 0.61774 0.64395 0.67690 0.68557 0.70872 0.72339 0.78282 0.81549 0.82810 0.83121 0.85556 0.87457 0.90174 0.91812 0.95373 0.97034 0.99068 1.01303 1.02254 1.03449 1.04941 1.09224 1.10663 1.12108 1.12572 1.13082 1.15565 1.16574 1.17797 1.19313 1.20828 1.23105 1.26194 1.35156 1.37605 1.41539 1.47013 1.54168 1.66902 1.79383 22.41375 22.51155 22.53974 22.61029 22.61955 22.65299 22.67946 22.68556 22.69858 31.54572 41.48205 41.57429 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 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.436207 -0.240368 -0.348258 0.300823 -0.460940 -0.483390 -0.397656 -0.424999 -0.387447 0.115914 -0.406997 -0.666972 0.217862 0.218468 0.215845 0.217807 0.208491 0.197012 0.192758 0.238443 0.187752 0.201473 0.266098 0.212359 0.228967 0.245646 0.203007 0.211807 0.372706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.063502 -0.240368 -0.082160 0.300823 -0.024609 -0.049739 0.007846 0.006202 0.001777 0.115914 0.034328 -0.006513 0.00000 -1.86986200e-01 1.24401734e-01 -4.50488167e-01 1.18623856e+02 1.80952447e+00 1.03000048e+02 1.45720215e+00 -8.14311074e-01 1.00840862e+02 -20.1113 -0.0006 -0.0005 0.0005 10.7954 17.5737 29.4388 51.9661 99.4316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7521 51.7928 99.3399 126.5513 162.3637 190.8503 212.3464 252.6832 280.9763 287.9250 319.3278 369.2903 404.5194 422.3876 473.3566 499.8492 511.3381 520.9439 586.0612 625.7712 666.8659 714.9147 781.0199 789.4147 810.7369 845.0695 873.1554 902.3381 921.0750 934.6801 960.6940 1013.5795 1032.3810 1060.4221 1070.9700 1084.2269 1098.0578 1133.2834 1136.6465 1155.6990 1162.2587 1232.4370 1239.4070 1260.4723 1268.6305 1289.8987 1309.6063 1316.3394 1336.0605 1337.5759 1342.0198 1346.6792 1361.7525 1383.8443 1453.8416 1460.7319 1465.1301 1469.0019 1469.4745 1472.5474 1477.2005 1479.8767 1491.3755 1633.4878 2965.8113 2971.2372 2974.8791 2986.7866 2988.9754 2991.0612 2993.7754 3029.5852 3034.6683 3046.0514 3050.0168 3056.1611 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