Gaussian 09 GINC-KIMIK2023 CBGUSER 000249213 EM64L-G09RevD.01 3-Feb-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,4,5,6,7,8,11,9,10,3,2,1/E:(5,6)(7,8)/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s12;s13;s5;s5;s6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17824.inp" -scrdir="/scratch/" chk=000249213.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 000249213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 11 10 7 8 9 5 6 19 20 7 15 16 8 17 18 21 22 23 24 10 25 26 12 29 30 13 27 28 14 31 32 33 34 35 1.3748 1.4612 1.2073 1.5015 1.5013 1.4947 1.5336 1.5336 1.1061 1.1057 1.5364 1.1092 1.105 1.5381 1.1048 1.1092 1.1168 1.1102 1.1108 1.112 1.519 1.1129 1.1166 1.5253 1.104 1.1045 1.5333 1.1076 1.1103 1.5266 1.1086 1.108 1.0966 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 10 7 7 8 5 5 5 6 6 19 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 21 3 3 3 6 6 23 3 3 3 10 10 25 1 1 2 1 1 1 12 12 29 11 11 11 13 13 27 12 12 12 14 14 31 13 13 13 33 33 34 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 13 13 13 13 13 13 14 14 14 14 14 14 11 8 9 9 6 19 20 19 20 20 7 15 16 15 16 16 8 17 18 17 18 18 5 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 2 9 9 12 29 30 29 30 30 13 27 28 27 28 28 14 31 32 31 32 32 33 34 35 34 35 35 118.309 111.4775 110.8213 110.3285 109.8662 110.2172 110.1592 110.2515 110.1334 106.1554 111.1634 109.6803 110.6658 109.2625 109.5642 106.3808 111.2058 110.6338 109.5318 109.5932 109.2451 106.5101 109.4898 107.5763 112.8073 109.6259 110.1325 107.1176 109.3651 112.783 107.9252 109.9541 109.3755 107.3552 107.2068 114.9158 109.8628 108.5611 109.3023 106.9047 122.5074 108.0137 129.4339 109.2235 108.8281 101.1379 112.7612 113.4296 110.7467 111.1087 109.8036 109.4742 110.4495 110.2278 105.6306 111.4975 109.8377 110.0282 109.608 109.6748 106.047 111.5817 111.7052 111.1736 107.3485 107.3569 107.4419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 10 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 25 25 26 26 1 1 1 29 29 29 30 30 30 11 11 11 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 9 12 29 30 5 21 22 5 21 22 6 23 24 6 23 24 10 25 26 10 25 26 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 1 2 1 2 1 2 13 27 28 13 27 28 13 27 28 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 -2.07 -179.8414 80.8109 -42.6796 -159.3321 -60.0139 -179.082 63.0045 176.6852 57.6171 -60.2964 59.9613 -62.72 178.8615 -176.4576 60.8611 -57.5574 -78.2025 42.5466 163.1249 157.8368 -81.414 39.1642 -55.2574 65.6845 -177.2493 66.4293 -172.6288 -55.5626 -176.759 -55.8171 61.2491 55.3029 177.3386 -65.546 -66.3634 55.6724 172.7877 176.8199 -61.1444 55.971 57.3447 175.1386 -67.2451 -63.8424 53.9515 171.5678 179.9746 -62.2315 55.3848 -57.3704 66.9824 -175.3671 179.9919 -55.6554 61.9952 63.6468 -172.0004 -54.3498 -118.0464 64.3871 117.2585 -60.3079 0.9881 -176.5783 170.321 47.8369 -67.6992 -68.5509 168.965 53.4289 58.3542 -64.1299 -179.666 179.6009 57.8978 -58.4801 -58.2896 -179.9927 63.6294 58.0605 -63.6426 179.9795 -60.0111 60.1601 -179.8299 61.825 -178.0038 -57.9938 177.8659 -61.9629 58.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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= 8001 NPrTT= 39697 LenC2= 7035 LenP2D= 22766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.41D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00289 0.00368 0.00405 0.00493 0.00544 0.00630 0.00756 0.00899 0.01484 0.02065 0.02148 0.02935 0.03565 0.03622 0.03944 0.04258 0.04395 0.04536 0.04729 0.04855 0.04883 0.05006 0.05047 0.05173 0.05454 0.05514 0.05565 0.05715 0.05856 0.06044 0.06177 0.06627 0.07870 0.07977 0.08008 0.08101 0.08319 0.08438 0.08894 0.09025 0.09196 0.10193 0.11805 0.11944 0.11974 0.12166 0.12457 0.13445 0.13873 0.15066 0.15933 0.15987 0.16003 0.16086 0.17986 0.19861 0.20954 0.22107 0.22594 0.24014 0.25216 0.27321 0.27511 0.28093 0.28235 0.28581 0.29129 0.29594 0.29799 0.30340 0.31237 0.31501 0.31681 0.31859 0.32195 0.32389 0.32501 0.32563 0.32653 0.32695 0.32740 0.32756 0.32843 0.32875 0.33006 0.33048 0.33159 0.33162 0.33230 0.33476 0.33636 0.34096 0.34144 0.34982 0.35466 0.39790 0.50847 0.89000 RFO step: Lambda=-3.77382481D-08. 1 2 3 0.00192133 0.00000131 0.00000000 0.00000062 0.00000015 0.00000015 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 A63 A64 A65 A66 A67 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64852 2.82435 2.36076 2.81108 2.80834 2.77453 2.92029 2.92054 2.09800 2.09098 2.91303 2.09149 2.09199 2.91358 2.09239 2.09187 2.08329 2.12454 2.12386 2.09150 2.88988 2.12198 2.08920 2.89956 2.08849 2.08412 2.92405 2.09280 2.09109 2.91761 2.09524 2.09618 2.08993 2.09044 2.08859 2.03484 1.95214 1.97394 1.94704 1.91877 1.91032 1.93038 1.90849 1.92809 1.86698 1.93769 1.91333 1.93290 1.89379 1.90580 1.87898 1.93280 1.93397 1.91116 1.90823 1.89543 1.88113 1.93588 1.88745 1.92800 1.91892 1.90594 1.88699 1.93493 1.94225 1.89258 1.90074 1.91897 1.87339 1.99296 1.98002 1.90948 1.86227 1.86482 1.84514 2.15447 1.89214 2.23654 1.93949 1.89641 1.81178 1.93854 1.94935 1.92389 1.94739 1.90683 1.90623 1.91430 1.91286 1.87477 1.96099 1.90952 1.91083 1.91028 1.91090 1.85849 1.93640 1.93770 1.94317 1.87958 1.88214 1.88226 0.03184 -3.10139 1.52395 -0.61399 -2.66144 -1.01765 -3.12311 1.09822 3.04951 0.94406 -1.11780 1.02494 -1.09337 3.13316 -3.02777 1.13711 -0.91955 -1.23654 0.90254 2.95795 2.82793 -1.31617 0.73924 -0.94327 1.14886 -3.06350 1.15330 -3.03775 -0.96692 -3.07718 -0.98505 1.08578 0.94807 3.06879 -1.14163 -1.14961 0.97110 3.04387 3.08334 -1.07913 0.99364 0.97627 3.06298 -1.15254 -1.12747 0.95924 3.02691 3.11230 -1.08417 0.98349 -0.98887 1.15367 -3.08140 -3.12468 -0.98213 1.06598 1.11024 -3.03040 -0.98229 -2.95754 0.19292 1.12358 -2.00914 -0.84391 2.30655 3.06976 0.95006 -1.09594 -1.10005 3.06344 1.01744 1.05556 -1.06414 -3.11013 -3.13786 1.01988 -1.01069 -1.02250 3.13524 1.10467 1.03169 -1.09376 -3.12433 -1.04975 1.03973 3.13710 1.07527 -3.11844 -1.02107 3.10631 -1.08739 1.00997 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00001 -0.00005 0.00008 -0.00004 -0.00025 0.00009 -0.00001 0.00008 0.00008 0.00001 0.00026 -0.00012 -0.00016 0.00002 -0.00005 0.00004 -0.00015 0.00005 0.00008 0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00091 0.00091 -0.00149 -0.00148 -0.00153 0.00001 -0.00004 -0.00006 0.00010 0.00006 0.00003 -0.00004 -0.00010 -0.00006 -0.00012 -0.00019 -0.00014 0.00073 0.00055 0.00059 0.00083 0.00065 0.00069 -0.00011 -0.00011 -0.00010 -0.00018 -0.00017 -0.00017 -0.00011 -0.00011 -0.00010 0.00006 0.00009 0.00011 0.00013 0.00017 0.00019 0.00007 0.00011 0.00013 0.00011 0.00009 0.00021 0.00011 0.00009 0.00021 0.00012 0.00010 0.00022 -0.00003 0.00000 -0.00002 -0.00010 -0.00006 -0.00008 -0.00010 -0.00006 -0.00008 -0.00018 -0.00019 -0.00012 -0.00012 -0.00006 -0.00006 0.00086 0.00075 0.00086 0.00085 0.00075 0.00086 0.00098 0.00087 0.00099 0.00057 0.00060 0.00051 0.00059 0.00063 0.00053 0.00062 0.00066 0.00056 0.00032 0.00029 0.00032 0.00030 0.00027 0.00029 0.00033 0.00030 0.00033 2.64849 2.82434 2.36075 2.81117 2.80832 2.77439 2.92028 2.92060 2.09800 2.09097 2.91300 2.09149 2.09199 2.91355 2.09239 2.09188 2.08327 2.12453 2.12385 2.09150 2.88987 2.12207 2.08920 2.89961 2.08849 2.08410 2.92400 2.09280 2.09110 2.91763 2.09522 2.09618 2.08993 2.09043 2.08858 2.03470 1.95210 1.97391 1.94701 1.91868 1.91031 1.93043 1.90848 1.92811 1.86702 1.93770 1.91332 1.93291 1.89379 1.90577 1.87899 1.93280 1.93401 1.91112 1.90823 1.89540 1.88114 1.93586 1.88740 1.92793 1.91899 1.90594 1.88706 1.93496 1.94224 1.89256 1.90077 1.91894 1.87337 1.99299 1.98005 1.90953 1.86211 1.86488 1.84514 2.15443 1.89222 2.23650 1.93923 1.89649 1.81177 1.93862 1.94943 1.92390 1.94765 1.90670 1.90608 1.91432 1.91282 1.87481 1.96084 1.90957 1.91091 1.91030 1.91089 1.85852 1.93636 1.93767 1.94321 1.87960 1.88215 1.88228 0.03275 -3.10049 1.52247 -0.61547 -2.66297 -1.01764 -3.12314 1.09817 3.04961 0.94411 -1.11776 1.02490 -1.09347 3.13310 -3.02789 1.13693 -0.91969 -1.23581 0.90310 2.95855 2.82876 -1.31552 0.73993 -0.94339 1.14875 -3.06360 1.15312 -3.03792 -0.96709 -3.07729 -0.98515 1.08568 0.94813 3.06889 -1.14151 -1.14948 0.97127 3.04406 3.08341 -1.07902 0.99377 0.97638 3.06307 -1.15233 -1.12736 0.95933 3.02712 3.11242 -1.08407 0.98371 -0.98891 1.15368 -3.08142 -3.12477 -0.98219 1.06590 1.11014 -3.03046 -0.98237 -2.95773 0.19273 1.12347 -2.00926 -0.84397 2.30648 3.07061 0.95081 -1.09508 -1.09920 3.06419 1.01830 1.05654 -1.06326 -3.10915 -3.13729 1.02048 -1.01019 -1.02191 3.13586 1.10520 1.03231 -1.09310 -3.12377 -1.04942 1.04003 3.13742 1.07557 -3.11817 -1.02078 3.10664 -1.08709 1.01030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.008208 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.414535e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 11 10 7 8 9 5 6 19 20 7 15 16 8 17 18 21 22 23 24 10 25 26 12 29 30 13 27 28 14 31 32 33 34 35 1.4015 1.4946 1.2493 1.4876 1.4861 1.4682 1.5454 1.5455 1.1102 1.1065 1.5415 1.1068 1.107 1.5418 1.1072 1.107 1.1024 1.1243 1.1239 1.1068 1.5293 1.1229 1.1056 1.5344 1.1052 1.1029 1.5473 1.1075 1.1066 1.5439 1.1088 1.1093 1.1059 1.1062 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 10 7 7 8 5 5 5 6 6 19 4 4 4 7 7 15 4 4 4 8 8 17 3 3 3 5 5 21 3 3 3 6 6 23 3 3 3 10 10 25 1 1 2 1 1 1 12 12 29 11 11 11 13 13 27 12 12 12 14 14 31 13 13 13 33 33 34 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 13 13 13 13 13 13 14 14 14 14 14 14 11 8 9 9 6 19 20 19 20 20 7 15 16 15 16 16 8 17 18 17 18 18 5 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 2 9 9 12 29 30 29 30 30 13 27 28 27 28 28 14 31 32 31 32 32 33 34 35 34 35 35 116.5876 111.8494 113.0982 111.557 109.9374 109.4534 110.6027 109.3482 110.4714 106.9699 111.0212 109.6259 110.7468 108.5059 109.1941 107.6579 110.741 110.8081 109.5016 109.3335 108.5999 107.7808 110.9176 108.1428 110.4663 109.9458 109.2025 108.1165 110.8634 111.2824 108.4367 108.9042 109.9486 107.3376 114.1883 113.4469 109.4052 106.7004 106.8461 105.719 123.4423 108.4114 128.1443 111.1243 108.6561 103.8074 111.07 111.6893 110.2306 111.577 109.2531 109.2192 109.6815 109.5989 107.4162 112.3564 109.4075 109.4826 109.4508 109.4866 106.4839 110.9476 111.0223 111.3357 107.6923 107.8389 107.8455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 10 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 25 25 26 26 1 1 1 29 29 29 30 30 30 11 11 11 27 27 27 28 28 28 12 12 12 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 9 12 29 30 5 21 22 5 21 22 6 23 24 6 23 24 10 25 26 10 25 26 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 1 2 1 2 1 2 13 27 28 13 27 28 13 27 28 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 1.8243 -177.6968 87.3161 -35.1789 -152.4894 -58.3072 -178.9409 62.9236 174.7242 54.0904 -64.0451 58.7245 -62.6453 179.5168 -173.4784 65.1518 -52.6861 -70.8485 51.712 169.4783 162.0287 -75.4108 42.3555 -54.0455 65.825 -175.5255 66.0794 -174.0502 -55.4007 -176.3094 -56.439 62.2105 54.3206 175.8288 -65.4105 -65.8681 55.6402 174.4008 176.6623 -61.8294 56.9312 55.936 175.496 -66.0357 -64.5994 54.9606 173.4289 178.3214 -62.1186 56.3497 -56.6583 66.1005 -176.5515 -179.0308 -56.272 61.076 63.6121 -173.6291 -56.2811 -169.4546 11.0535 64.3765 -115.1153 -48.3527 132.1554 175.8841 54.4343 -62.7927 -63.028 175.5222 58.2952 60.4793 -60.9705 -178.1975 -179.7859 58.4349 -57.9084 -58.5849 179.6359 63.2927 59.1117 -62.6676 -179.0108 -60.1461 59.5722 179.7424 61.6085 -178.6733 -58.503 177.9786 -62.3031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,4,5,6,7,8,11,9,10,3,2,1/E:(5,6)(7,8)/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s12;s13;s5;s5;s6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265305 0.000000 3.346256 3.032971 0.000000 6.233348 5.506565 2.928774 0.000000 5.493441 4.341303 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7.922527 8.642646 4.342024 5.341298 6.801948 6.890992 4.205541 4.930361 1.784524 0.000000 2.124138 2.437812 4.996520 7.738061 6.673374 7.348459 5.488560 6.276932 4.046588 2.578661 1.105181 2.189758 2.835777 4.265810 6.446788 7.237012 8.288132 7.167015 8.219121 8.596161 4.791289 6.036198 6.806425 6.233408 4.528245 4.273461 3.095517 2.508817 0.000000 2.058365 3.756114 5.685490 8.601657 7.736029 8.033948 6.385778 6.738343 4.409466 3.284432 1.102870 2.195780 2.823589 4.258988 7.674007 8.367104 8.839126 7.981411 8.943749 9.557676 5.875734 6.725172 7.090013 6.515039 4.642726 4.327208 2.535032 3.098578 1.811275 0.000000 4.184253 4.401581 7.179238 9.742934 8.491210 9.611379 7.298579 8.548198 6.217051 4.748340 2.778114 2.182602 1.108754 2.180168 8.327862 8.794080 10.596506 9.509813 10.119250 10.591616 6.397631 7.667036 8.931672 8.649605 6.388217 6.612361 3.098422 2.531661 2.611726 3.151358 0.000000 4.140219 5.222722 7.647872 10.409291 9.315553 10.116481 7.963477 8.866939 6.437029 5.144626 2.775289 2.183943 1.109251 2.181001 9.277014 9.709127 11.005096 10.109902 10.683174 11.351966 7.213072 8.188680 9.124011 8.833207 6.447814 6.630368 2.538925 3.097953 3.172097 2.595369 1.776999 0.000000 5.247372 5.355327 7.803766 10.055881 8.749709 10.231628 7.523365 9.165466 6.888998 5.651660 4.256241 2.834306 2.197211 1.105941 8.834245 8.784851 11.210005 10.360120 10.204430 10.931940 6.590418 7.579320 9.296426 9.501754 6.689450 7.526628 3.168857 2.620941 4.476131 4.822919 2.542089 3.106794 0.000000 5.207889 6.047667 8.233010 10.699074 9.549089 10.703684 8.166158 9.458536 7.083064 5.985268 4.252396 2.831046 2.198361 1.106212 9.733027 9.698158 11.592539 10.911087 10.758876 11.667151 7.381819 8.100995 9.474897 9.664382 6.739154 7.537227 2.614078 3.167959 4.825830 4.477147 3.107046 2.548678 1.786171 0.000000 6.002030 6.477884 9.049052 11.508239 10.238730 11.525377 8.973008 10.383517 8.000689 6.688484 4.744185 3.532473 2.201578 1.105233 10.247981 10.373433 12.485344 11.582729 11.707252 12.402180 8.066541 9.089991 10.561204 10.570821 7.866360 8.458527 3.818702 3.822154 4.961818 4.947318 2.527579 2.524358 1.787049 1.787343 0.000000 1.8942029 0.2174491 0.2046137 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= 175 176 176 176 176 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 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= 8001 NPrTT= 39697 LenC2= 7012 LenP2D= 22656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.46D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 175 175 175 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.763602473434 -635.885228917782 -0.121626444349 -636.000321938433 -0.115093020650 -635.115953220092 0.884368718340 -636.012443123376 -0.896489903284 -636.111669208665 -0.099226085289 -636.113762324214 -0.002093115549 -636.113982504140 -0.000220179926 -636.114014076602 -0.000031572462 -636.114016253020 -0.000002176418 -636.114018012010 -0.000001758990 -636.114018120410 -0.000000108399 -636.114018097281 0.000000023128 -636.114018194342 -0.000000097061 -636.114018197608 -0.000000003265 -636.114018197716 -0.000000000108 -636.114018197749 -0.000000000033 -636.114018198 17 6.333103387766e+02 -3.327873663453e+03 1.135867856598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68519920e-02 -5.22960156e-01 2.20057280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007325410 -0.020219795 -0.001952256 0.008510101 0.070157204 -0.005238452 -0.004261179 -0.003482578 0.018221666 -0.005587298 0.002195265 -0.002896609 0.000702834 0.006329023 -0.001438190 -0.002599662 -0.005901572 -0.002223967 0.009428624 0.004790321 -0.015201687 0.004625716 -0.000700360 -0.012533016 -0.003361981 -0.004161928 -0.006250579 -0.009107304 -0.060599329 0.013436004 0.001202004 -0.004390195 -0.001939910 0.001048911 0.003914668 0.000643098 0.000715959 0.000387421 -0.002678637 0.005567726 0.001750664 -0.000254808 0.000627647 -0.001599439 0.001446197 -0.000229098 0.001474815 0.001633789 -0.001241398 -0.001567590 0.001313177 0.001553265 0.000649346 0.001672467 0.000612575 -0.000420037 0.002819822 -0.000913171 0.000118312 -0.000746427 -0.006081233 -0.005226942 0.002407341 -0.001871771 -0.003369232 0.005969926 -0.000583694 0.001926821 0.005549169 -0.000017126 0.003037755 0.001477573 -0.004309556 0.002949321 0.002791149 -0.000514765 0.009959409 -0.002322986 0.000425371 -0.002493890 -0.002389937 0.000800254 -0.000838838 -0.003066980 0.002922208 0.001546100 -0.000822556 0.006438150 0.003647243 -0.001832528 -0.000526648 0.000424519 0.000071201 -0.000434696 -0.001063845 -0.000041159 -0.002219593 0.005234178 0.002539129 -0.000079378 -0.005297042 0.004175643 0.006083619 0.000840229 -0.002336666 0.070157204 0.010306038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.123551187658 -636.123579769753 -0.000028582095 -636.123579480139 0.000000289614 -636.123579864869 -0.000000384730 -636.123579913418 -0.000000048549 -636.123579918310 -0.000000004893 -636.123579918377 -0.000000000067 -636.123579918373 0.000000000004 -636.123579918 8 6.328856530762e+02 -3.307151855531e+03 1.125738770652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 939524096 MDV= 800734390 LenX= 800734390 LenY= 800700825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799378 -18.757672 -13.986455 -10.024104 -9.949842 -9.934139 -9.914659 -9.905147 -9.898536 -9.896544 -9.885781 -9.885280 -9.884922 -9.881991 -1.001415 -0.925802 -0.840629 -0.728700 -0.716996 -0.675864 -0.672139 -0.640880 -0.586011 -0.555249 -0.550619 -0.526187 -0.494165 -0.483641 -0.450131 -0.435538 -0.427177 -0.416386 -0.402701 -0.398838 -0.389127 -0.385386 -0.372947 -0.362050 -0.354463 -0.350565 -0.345316 -0.332319 -0.329115 -0.317476 -0.306085 -0.299721 -0.295213 -0.289791 -0.284017 -0.275343 -0.268533 -0.266308 -0.248686 -0.223197 -0.161435 -0.040575 0.048823 0.075692 0.089604 0.094386 0.100636 0.107867 0.111346 0.121090 0.124263 0.131396 0.132225 0.139386 0.145020 0.153318 0.156758 0.163584 0.168325 0.172905 0.176597 0.177353 0.183926 0.188489 0.192373 0.197595 0.203691 0.204894 0.209677 0.212563 0.218265 0.227130 0.229777 0.232027 0.244086 0.256056 0.259050 0.268899 0.269926 0.285499 0.292996 0.300367 0.305897 0.311116 0.320511 0.322819 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0.03729 0.04602 0.10453 -0.01676 -0.08838 -0.00523 0.04524 0.00217 -0.00857 -0.09260 0.03069 0.06182 0.00017 0.00131 0.00220 0.01436 -0.00098 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85928 0.94989 0.90178 0.98981 1.19179 1.23184 0.18055 0.38111 0.44837 1.13253 0.85916 0.97640 0.85787 1.28920 1.05504 1.03340 0.43237 0.26421 0.33246 1.15939 0.83088 0.83056 0.75546 0.88537 0.90601 1.22134 0.04941 0.03688 0.38797 1.17431 0.81429 0.72418 0.61314 0.88599 0.86393 0.90334 0.15192 0.08753 0.17983 1.17429 0.81424 0.72419 0.62344 0.85112 0.89132 0.91817 0.04978 0.15331 0.19791 1.17429 0.81423 0.72418 0.62383 0.87914 0.86971 0.91029 0.11393 0.09461 0.18377 1.17433 0.81421 0.73068 0.63668 0.93464 0.80448 0.89108 0.14047 0.06901 0.17226 1.17436 0.81421 0.73199 0.62474 0.82249 0.88441 0.91488 0.04508 0.14844 0.20499 1.17427 0.81413 0.73097 0.66093 0.82223 0.91401 0.92259 0.05198 0.16207 0.19994 1.17469 0.81390 0.80904 0.24551 0.85569 0.80333 0.76161 0.06552 0.08766 0.14034 1.17444 0.81413 0.74853 0.62543 0.71046 0.95109 0.91296 0.04143 0.17975 0.13987 1.17429 0.81426 0.72818 0.60103 0.87071 0.90913 0.88555 0.07979 0.15593 0.13224 1.17430 0.81432 0.72373 0.61214 0.85732 0.90290 0.89121 0.08256 0.14642 0.14101 1.17426 0.81437 0.72510 0.68563 0.90507 0.90181 0.89332 0.20248 0.20069 0.18481 0.51162 0.27576 0.51387 0.29467 0.51391 0.29580 0.51196 0.27998 0.51315 0.29988 0.51562 0.27073 0.51445 0.23327 0.51040 0.32848 0.51046 0.32190 0.51733 0.27147 0.50366 0.28204 0.50855 0.24254 0.51181 0.28486 0.51187 0.26338 0.50983 0.26277 0.51564 0.26452 0.51325 0.28406 0.51382 0.29333 0.51056 0.27435 0.51064 0.27865 0.51113 0.27058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266826 -0.232639 -0.063274 -0.398448 -0.397774 -0.387987 -0.367845 -0.365583 -0.453119 0.242712 -0.298091 -0.351118 -0.345917 -0.687545 0.212620 0.191459 0.190287 0.208063 0.186972 0.213645 0.252272 0.161121 0.167637 0.211198 0.214305 0.248913 0.203337 0.224744 0.227407 0.219841 0.202685 0.192850 0.215092 0.210714 0.218291 0.00000 2.87876145e-01 -4.28817566e-01 5.90025039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7317 -1.0899 1.4997 1.9931 -74.4699 -86.6816 -88.2591 -0.5295 -2.5389 2.1585 8.6670 -3.5448 -5.1222 -0.5295 -2.5389 2.1585 4.5865 -2.2583 -21.8743 -12.9748 -7.3183 -13.5204 -5.5899 -3.2419 -9.0884 2.8831 -6212.5374 -656.3363 -285.8002 48.7170 16.2455 75.5275 -28.7079 39.5267 -41.0025 -1162.0823 -1119.6230 -161.7895 -17.9356 9.9297 17.0306 0 -636.1235799 7.215E-9 1.201E-5 6.4436808,-2.6354407,-3.8082401,-0.3937029,-1.8875839,1.6047925 C01 [X(C11H21N1O2)] 0.2878761 -0.4288176 0.590025 @ -0.000003039 -0.000003456 -0.000022431 -0.000001246 -0.000018989 -0.000001409 0.000030437 -0.000030139 -0.000001407 -0.000011306 0.000008513 0.000001304 0.000001785 -0.000018786 0.000004168 0.000007564 -0.000019031 0.000007230 0.000004278 0.000038625 0.000009511 -0.000003418 0.000011953 0.000005234 -0.000041027 0.000013947 -0.000028547 0.000020182 0.000011879 0.000038745 -0.000012886 0.000019069 -0.000014606 0.000025343 0.000019919 0.000007404 -0.000021750 -0.000002484 -0.000015777 0.000004048 0.000010205 0.000019951 -0.000004314 -0.000003069 -0.000002081 0.000000487 -0.000004409 0.000000670 0.000003733 -0.000003976 -0.000002173 0.000003784 0.000000953 -0.000003153 0.000001557 -0.000005079 0.000001783 0.000000447 -0.000004835 0.000003201 0.000002557 -0.000013779 -0.000002743 -0.000005958 -0.000007225 -0.000003972 0.000002706 -0.000006025 -0.000004934 0.000003593 -0.000006072 -0.000000428 0.000010960 0.000001499 0.000015716 -0.000003156 0.000001174 -0.000005590 0.000001486 -0.000009095 -0.000003085 -0.000005096 0.000007352 -0.000002642 0.000001657 -0.000009977 -0.000006428 -0.000007835 0.000000963 0.000010473 0.000003475 0.000005407 0.000005046 0.000003296 0.000007471 -0.000001186 -0.000006081 0.000000556 -0.000003784 -0.000000562 0.000002198 -0.000004267 -0.000005701 0.000004746 0.000000207 178.12319999999994 AuxInfo=1/0/N:14,13,12,4,5,6,7,8,11,9,10,3,2,1/E:(5,6)(7,8)/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s12;s13;s5;s5;s6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249213 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,12,4,5,6,7,8,11,9,10,3,2,1/E:(5,6)(7,8)/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s12;s13;s5;s5;s6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18821.inp" -scrdir="/scratch/" chk=000249213-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 000249213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000219 0.000055 0.083074 0.029246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.175984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 912.4037738770 182 420 182 55 55 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,4,5,6,7,8,11,9,10,3,2,1/E:(5,6)(7,8)/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s12;s13;s5;s5;s6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335549 0.000000 3.699577 2.932625 0.000000 6.610584 5.411966 2.943980 0.000000 5.812761 4.253616 2.495288 1.545351 0.000000 6.099515 5.257055 2.493533 1.545485 2.530896 0.000000 4.409469 3.142363 1.487561 2.544285 1.541508 2.935751 0.000000 4.774649 4.381727 1.486110 2.540354 2.932976 1.541799 2.463098 0.000000 2.378404 2.501846 1.468216 4.343615 3.821328 3.805045 2.466200 2.442864 0.000000 1.401538 1.249263 2.516789 5.354067 4.459364 4.974850 3.120837 3.807690 1.529256 0.000000 1.494581 2.774811 4.968195 7.814300 6.838559 7.396782 5.496718 6.164000 3.779844 2.464371 0.000000 2.498208 3.390103 5.669782 8.340102 7.243787 8.162887 5.853179 6.933524 4.511711 3.256708 1.534381 0.000000 3.872506 4.554067 7.100754 9.736782 8.557646 9.584131 7.242917 8.404418 5.994046 4.642762 2.548494 1.547341 0.000000 5.065108 5.587158 8.043585 10.499331 9.263540 10.521629 7.957812 9.358870 6.982769 5.725842 3.928539 2.568145 1.543931 0.000000 5.882602 4.075509 2.767031 2.182195 1.106767 2.816133 2.164305 3.350049 4.095361 4.489573 6.783081 7.313746 8.529784 9.332566 0.000000 6.476890 4.804061 3.444545 2.196737 1.107031 3.500753 2.173443 3.929434 4.629653 5.135405 7.401668 7.607847 8.865812 9.411424 1.787107 0.000000 6.918240 6.287022 3.444336 2.197797 3.501575 1.107246 3.935781 2.175660 4.609076 5.896470 8.276359 9.072217 10.522005 11.467030 3.838675 4.359089 0.000000 6.172393 5.149813 2.758719 2.180862 2.810867 1.106971 3.342951 2.165935 4.073210 5.017490 7.363763 8.257955 9.597332 10.629874 2.643587 3.834772 1.788847 0.000000 6.900111 5.919765 3.373211 1.110213 2.182534 2.181290 2.834804 2.826583 4.593791 5.730944 8.162575 8.559116 10.005108 10.662406 3.095649 2.502046 2.503067 3.094054 0.000000 7.604623 6.248312 3.940925 1.106499 2.194504 2.192950 3.508021 3.504396 5.379888 6.310866 8.757959 9.302543 10.655774 11.417287 2.507071 2.561048 2.557771 2.506443 1.781574 0.000000 4.040738 2.406262 2.109385 3.499376 2.179688 3.923190 1.102431 3.401887 2.656059 2.725187 4.890775 5.117640 6.414310 7.084438 2.464613 2.521720 4.969822 4.141638 3.846243 4.345482 0.000000 4.713411 3.840080 2.155533 2.836058 2.186373 3.366485 1.124257 2.759084 2.779089 3.611403 5.859479 6.022366 7.465675 8.031447 3.092241 2.483315 4.180853 4.047029 2.669318 3.850783 1.802804 0.000000 5.086550 4.963142 2.164290 2.827147 3.363290 2.182456 2.768636 1.123898 2.771551 4.259270 6.531937 7.137964 8.661783 9.497405 4.052155 4.172000 2.480474 3.090579 2.654524 3.840059 3.764745 2.588394 0.000000 4.697961 4.666794 2.115139 3.501135 3.930455 2.183224 3.408662 1.106771 2.621508 3.948202 6.102427 7.057498 8.498370 9.573868 4.162726 4.973179 2.519569 2.476978 3.839156 4.347718 4.212497 3.756729 1.797069 0.000000 2.636911 3.146756 2.174528 4.661928 4.196135 4.304183 2.725751 2.882902 1.122902 2.141605 4.029340 4.448349 5.991470 6.797945 4.706178 4.840805 5.005077 4.801575 4.648665 5.755693 2.945994 2.570163 2.759996 3.190071 0.000000 2.504498 3.217339 2.111046 4.869472 4.604381 3.996252 3.408425 2.557239 1.105557 2.130917 3.954209 4.926976 6.362269 7.475519 4.801391 5.516118 4.630651 4.187427 5.143591 5.870323 3.706541 3.716437 2.926455 2.251305 1.776463 0.000000 2.699250 4.052126 5.878604 8.541671 7.559595 8.343459 6.082894 7.010701 4.601372 3.628819 2.168280 1.107461 2.185177 2.803926 7.773731 7.918516 9.177241 8.565143 8.630813 9.561176 5.474329 6.064765 7.051398 7.121441 4.292731 4.955349 0.000000 2.764722 2.911473 5.252648 7.714301 6.514635 7.721298 5.181165 6.602102 4.287716 3.037681 2.167168 1.106556 2.183439 2.806453 6.607958 6.764008 8.681704 7.844094 7.922527 8.642646 4.342024 5.341299 6.801949 6.890992 4.205541 4.930361 1.784524 0.000000 2.124138 2.437812 4.996520 7.738061 6.673374 7.348460 5.488560 6.276932 4.046589 2.578661 1.105181 2.189758 2.835776 4.265810 6.446789 7.237013 8.288132 7.167016 8.219122 8.596162 4.791290 6.036198 6.806425 6.233408 4.528246 4.273461 3.095517 2.508817 0.000000 2.058365 3.756113 5.685490 8.601657 7.736029 8.033948 6.385777 6.738343 4.409465 3.284432 1.102870 2.195780 2.823589 4.258989 7.674006 8.367104 8.839125 7.981411 8.943749 9.557676 5.875734 6.725172 7.090013 6.515039 4.642726 4.327208 2.535033 3.098579 1.811274 0.000000 4.184253 4.401581 7.179238 9.742934 8.491210 9.611379 7.298579 8.548199 6.217051 4.748340 2.778113 2.182602 1.108754 2.180168 8.327862 8.794080 10.596506 9.509814 10.119250 10.591616 6.397631 7.667036 8.931673 8.649605 6.388218 6.612361 3.098422 2.531661 2.611726 3.151359 0.000000 4.140218 5.222722 7.647872 10.409292 9.315553 10.116481 7.963477 8.866939 6.437029 5.144626 2.775288 2.183943 1.109252 2.181001 9.277014 9.709127 11.005096 10.109903 10.683174 11.351966 7.213073 8.188680 9.124012 8.833207 6.447815 6.630368 2.538925 3.097954 3.172097 2.595369 1.776999 0.000000 5.247373 5.355328 7.803767 10.055882 8.749710 10.231628 7.523365 9.165467 6.888998 5.651660 4.256241 2.834306 2.197211 1.105940 8.834245 8.784852 11.210006 10.360121 10.204430 10.931941 6.590418 7.579320 9.296426 9.501754 6.689450 7.526627 3.168856 2.620941 4.476131 4.822919 2.542089 3.106794 0.000000 5.207890 6.047667 8.233011 10.699075 9.549089 10.703685 8.166158 9.458537 7.083064 5.985268 4.252396 2.831046 2.198361 1.106212 9.733027 9.698159 11.592539 10.911087 10.758876 11.667151 7.381819 8.100996 9.474897 9.664382 6.739155 7.537227 2.614077 3.167959 4.825830 4.477147 3.107045 2.548678 1.786170 0.000000 6.002030 6.477885 9.049052 11.508240 10.238731 11.525378 8.973008 10.383518 8.000689 6.688485 4.744184 3.532473 2.201579 1.105233 10.247982 10.373433 12.485344 11.582730 11.707252 12.402181 8.066541 9.089992 10.561205 10.570821 7.866361 8.458527 3.818702 3.822155 4.961819 4.947319 2.527579 2.524359 1.787049 1.787343 0.000000 C11H21NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,13,12,4,5,6,7,8,11,9,10,3,2,1/E:(5,6)(7,8)/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s12;s13;s5;s5;s6;s6;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8942023 0.2174491 0.2046137 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= 8001 NPrTT= 39697 LenC2= 7012 LenP2D= 22656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.46D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 175 175 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.771544818275 -635.884946795374 -0.113401977100 -635.951651236766 -0.066704441392 -635.380447636749 0.571203600017 -636.074862409340 -0.694414772590 -636.105817012669 -0.030954603330 -636.122836615027 -0.017019602358 -636.123549049415 -0.000712434388 -636.123572241525 -0.000023192111 -636.123574208778 -0.000001967253 -636.123589974468 -0.000015765690 -636.123590098515 -0.000000124047 -636.123590095832 0.000000002683 -636.123590126635 -0.000000030803 -636.123590133791 -0.000000007155 -636.123590134251 -0.000000000460 -636.123590134270 -0.000000000019 -636.123590134279 -0.000000000009 -636.123590134 18 6.328855997280e+02 -3.307151552750e+03 1.125738589011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743898. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.99D-15 1.00D-09 XBig12= 1.24D+02 3.58D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.99D-15 1.00D-09 XBig12= 5.01D+01 2.44D+00. 105 vectors produced by pass 2 Test12= 6.99D-15 1.00D-09 XBig12= 6.40D-02 2.66D-02. 105 vectors produced by pass 3 Test12= 6.99D-15 1.00D-09 XBig12= 3.94D-05 5.19D-04. 45 vectors produced by pass 4 Test12= 6.99D-15 1.00D-09 XBig12= 1.52D-09 3.03D-06. 3 vectors produced by pass 5 Test12= 6.99D-15 1.00D-09 XBig12= 5.58D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 468 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.091 1.538 120.805 0.143 3.607 106.626 210.301 8.147 205.794 0.151 20.410 191.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1636.400S Sat Feb 3 22:43:14 2018 -18.79937 -18.75767 -13.98646 -10.02410 -9.94984 -9.93414 -9.91466 -9.90515 -9.89854 -9.89655 -9.88578 -9.88529 -9.88492 -9.88200 -1.00141 -0.92580 -0.84063 -0.72870 -0.71700 -0.67586 -0.67214 -0.64088 -0.58601 -0.55525 -0.55062 -0.52619 -0.49417 -0.48364 -0.45013 -0.43554 -0.42718 -0.41639 -0.40270 -0.39884 -0.38913 -0.38539 -0.37295 -0.36205 -0.35447 -0.35057 -0.34532 -0.33232 -0.32911 -0.31748 -0.30608 -0.29972 -0.29521 -0.28979 -0.28402 -0.27534 -0.26853 -0.26631 -0.24869 -0.22320 -0.16144 -0.04058 0.04882 0.07569 0.08960 0.09438 0.10063 0.10787 0.11135 0.12109 0.12426 0.13139 0.13222 0.13938 0.14502 0.15332 0.15676 0.16358 0.16833 0.17290 0.17660 0.17734 0.18393 0.18849 0.19236 0.19759 0.20369 0.20489 0.20967 0.21257 0.21827 0.22713 0.22977 0.23202 0.24409 0.25605 0.25905 0.26887 0.26993 0.28550 0.29299 0.30037 0.30588 0.31112 0.32050 0.32282 0.34070 0.34905 0.35524 0.36021 0.37251 0.37707 0.38641 0.40051 0.40799 0.41760 0.42812 0.43633 0.43913 0.46133 0.47589 0.48014 0.48180 0.48375 0.51690 0.52997 0.54737 0.56012 0.56919 0.64032 0.65452 0.68230 0.75279 0.79493 0.81049 0.83238 0.84481 0.84687 0.87121 0.87354 0.89354 0.91491 0.93617 0.95078 0.96250 0.96923 0.97873 0.99225 1.01354 1.02251 1.03303 1.04061 1.06707 1.08046 1.10520 1.11282 1.11826 1.13178 1.14335 1.15666 1.16577 1.16784 1.19083 1.19315 1.22247 1.23984 1.25877 1.35258 1.39485 1.41256 1.46205 1.57810 1.68310 1.74648 22.40516 22.47951 22.50454 22.57083 22.59242 22.59725 22.63260 22.64013 22.65855 22.67637 22.68087 31.55030 41.51723 41.54515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266841 -0.232653 -0.063305 -0.398466 -0.397677 -0.388208 -0.367976 -0.365312 -0.453122 0.242775 -0.298037 -0.351170 -0.346015 -0.687446 0.212602 0.191457 0.190312 0.208105 0.187009 0.213660 0.252282 0.161130 0.167588 0.211143 0.214318 0.248906 0.203355 0.224747 0.227412 0.219812 0.202712 0.192869 0.215072 0.210691 0.218275 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 O O N C C C C C C C C C C C -0.266841 -0.232653 -0.063305 0.002203 0.006382 0.010209 0.045436 0.013419 0.010101 0.242775 0.149186 0.076931 0.049566 -0.043408 0.00000 -2.90979899e-01 -3.10549419e-01 -6.58610658e-01 1.67090560e+02 1.53762366e+00 1.20805456e+02 1.42618871e-01 3.60712169e+00 1.06625671e+02 -6.3149 -4.0823 0.0008 0.0009 0.0009 6.9713 16.6585 33.8492 45.5548 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 15.4979 33.8422 45.4786 62.3077 77.0304 101.0530 113.4352 176.9553 195.3171 225.6842 229.2486 239.7224 281.2461 293.4303 324.0933 380.9427 392.5995 417.6702 447.3099 485.8176 549.1222 582.1774 662.0404 744.4702 760.4306 797.6501 805.3246 838.7786 854.0389 857.4199 898.6479 907.9206 931.3829 947.8115 959.0147 981.2567 1003.5963 1033.0295 1050.8668 1076.5493 1078.1493 1100.6697 1117.8083 1118.8546 1130.0806 1153.9550 1165.1629 1168.1620 1200.2508 1227.2262 1252.9565 1265.2798 1271.4065 1275.4359 1290.0387 1290.3373 1296.4347 1330.8449 1337.7931 1342.2259 1345.8731 1350.7676 1365.8398 1373.1057 1388.5495 1391.9329 1439.1617 1451.4568 1453.8103 1461.0851 1465.5145 1467.3616 1471.1368 1476.8436 1477.7516 1477.9926 1488.6727 1656.4899 2810.1828 2816.8948 2833.2466 2965.8097 2968.7283 2975.7494 2985.8461 2990.2222 2991.3801 3013.6918 3015.9259 3020.0183 3032.9217 3036.6794 3048.0364 3051.1679 3056.7711 3067.9743 3073.2672 3076.2403 3099.4531 3.7822 3.8053 3.4318 1.9670 3.4104 3.5055 2.3699 2.6542 3.1443 2.2083 1.5657 1.9358 2.6522 2.0767 4.5375 1.7404 3.3054 3.4327 2.9443 2.5226 3.2574 2.2237 4.5439 1.0735 3.7735 1.3150 1.4654 3.3717 2.6541 1.5229 1.8479 2.4572 2.3093 1.6432 1.2968 2.1000 2.5499 3.6994 2.0723 2.3953 1.5628 3.0212 2.3224 2.6313 2.3215 1.3043 1.7459 2.2300 1.3967 1.3176 1.4181 1.2568 1.2766 1.3340 1.1288 1.0879 1.3811 1.3059 1.4715 1.4437 1.4630 1.4929 1.3810 1.4371 1.4308 1.2216 1.0992 1.0907 1.0924 1.0874 1.0829 1.0963 1.0678 1.0522 1.0537 1.0968 1.0862 9.3646 1.0714 1.0708 1.0693 1.0625 1.0586 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