Gaussian 09 GINC-KIMIK2028 CBGUSER 000228405 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,11,4,13,5,1,2,3/E:(3,4)(5,6)/CRV:9.3,13.1/rA:31OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s8s9;s1s5;s5;s2s3s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15546.inp" -scrdir="/scratch/" chk=000228405.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 000228405 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 11 30 13 31 13 5 6 7 14 11 12 13 8 15 16 9 17 18 10 19 20 10 21 22 23 24 25 26 27 28 29 1.4262 0.9942 1.3728 0.9961 1.2131 1.5573 1.5427 1.541 1.1222 1.5535 1.5331 1.5302 1.5354 1.1066 1.1064 1.5351 1.1069 1.1064 1.5346 1.1062 1.1074 1.5347 1.1071 1.1061 1.1059 1.1069 1.1048 1.1068 1.0967 1.0975 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 8 8 15 4 4 4 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 1 5 5 25 5 5 5 27 27 28 2 2 3 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 30 31 6 7 14 7 14 14 11 12 13 12 13 13 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 25 26 25 26 26 27 28 29 28 29 29 3 5 5 110.0975 112.4714 111.9361 111.9136 106.7198 109.9641 107.899 108.2064 111.5176 111.6111 109.419 109.7606 108.0216 106.3127 110.6971 110.437 110.4125 109.5678 109.3148 106.3092 110.6841 110.1743 110.4334 109.7888 109.4535 106.2061 111.468 109.7153 109.7665 109.9544 109.786 106.0035 111.2203 109.9073 109.7736 109.8184 109.9761 106.0126 111.1055 109.9678 109.8036 109.9907 109.7989 106.0493 111.7027 109.5518 103.1309 111.4629 110.8028 109.8786 112.0449 111.3164 110.7288 107.5192 108.4412 106.5646 119.034 112.0889 128.866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 11 11 12 12 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 2 2 4 4 4 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 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 25 26 3 5 11 12 13 11 12 13 11 12 13 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 -67.5097 56.4947 173.4546 -0.7108 178.188 -63.2569 173.5758 56.189 60.7126 -62.4547 -179.8415 178.9079 55.7405 -61.6462 -177.5159 60.9597 -56.3265 57.4297 -64.0948 178.619 -60.3872 178.0884 60.8022 177.1334 55.5154 -61.4973 -57.7993 -179.4173 63.5701 59.827 -61.791 -178.8037 179.1998 56.277 -66.4213 -56.5847 -179.5075 57.7942 58.929 -63.9938 173.3079 -65.7177 54.722 173.0741 170.1213 -69.439 48.9131 53.5277 173.9673 -67.6806 48.9601 -132.2766 170.5385 -10.6982 -71.7086 107.0547 -56.2869 -178.3245 65.573 65.7482 -56.2894 -172.3919 -178.123 59.8393 -56.2632 56.9097 -64.9221 178.8494 178.7544 56.9226 -59.3059 -65.0364 173.1319 56.9034 54.9094 176.9235 -66.7511 176.8089 -61.1771 55.1484 -66.9391 55.0749 171.4004 -55.1435 -177.1442 66.5198 66.7399 -55.2608 -171.5968 -176.9656 61.0337 -55.3023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6262 LenP2D= 21577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.51D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00287 0.00457 0.00481 0.00541 0.00615 0.00755 0.01681 0.01819 0.01864 0.02057 0.03387 0.03702 0.03893 0.04121 0.04205 0.04468 0.04740 0.04808 0.04853 0.04977 0.05070 0.05204 0.05485 0.05569 0.05584 0.05707 0.05898 0.06040 0.06486 0.07020 0.07989 0.08044 0.08066 0.08108 0.08126 0.08298 0.08699 0.11703 0.12011 0.12039 0.13985 0.14067 0.14430 0.14848 0.15786 0.15999 0.16019 0.16173 0.16889 0.17304 0.18191 0.21126 0.22990 0.24178 0.25842 0.26335 0.27247 0.27335 0.27702 0.28784 0.28823 0.28902 0.29663 0.30633 0.31341 0.32838 0.32889 0.32913 0.32928 0.32938 0.32946 0.33005 0.33021 0.33035 0.33081 0.33208 0.33327 0.33488 0.33949 0.34095 0.36042 0.41137 0.48287 0.48880 0.50240 0.86361 RFO step: Lambda=-2.98412311D-07. 1 2 3 0.00145419 0.00000145 0.00000000 0.00000128 0.00000006 0.00000006 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 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 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 2.76559 1.87999 2.64143 1.88207 2.37812 2.98719 2.93866 2.93483 2.09870 2.94854 2.94583 2.89508 2.92494 2.09597 2.09302 2.92734 2.09008 2.09591 2.92262 2.09250 2.09723 2.92237 2.09717 2.09262 2.09242 2.09750 2.09543 2.08224 2.08445 2.08531 2.08537 1.85974 1.90457 1.98083 1.98049 1.84345 1.90883 1.86751 1.87514 1.95407 1.94167 1.89606 1.91244 1.88599 1.87079 1.93986 1.91907 1.92865 1.90056 1.90993 1.86402 1.93451 1.93558 1.91893 1.90880 1.89588 1.86856 1.94468 1.91805 1.90307 1.92478 1.90702 1.86435 1.94685 1.90490 1.91557 1.90721 1.92365 1.86368 1.93858 1.92451 1.90613 1.92419 1.90499 1.86375 1.97505 1.92935 1.83095 1.92167 1.90315 1.90033 1.93862 1.91994 1.92245 1.89974 1.90955 1.87218 2.10145 1.96925 2.21236 -1.18439 0.98026 3.02608 -0.01217 3.11336 -1.16624 2.97048 0.91519 1.02696 -1.11951 3.10839 3.07650 0.93003 -1.12526 -3.04419 1.13324 -0.92015 1.00812 -1.09763 3.13217 -1.01786 -3.12362 1.10618 3.04349 0.91978 -1.14334 -1.00864 -3.13234 1.08772 1.01249 -1.11122 3.10884 3.09350 0.92466 -1.15924 -1.02676 3.08758 1.00369 1.00615 -1.16270 3.03659 -1.03015 1.07435 3.13452 3.08286 -1.09582 0.96435 1.04038 -3.13831 -1.07814 0.97973 -2.17916 3.10331 -0.05557 -1.12008 2.00422 -0.98596 -3.12480 1.12036 1.13068 -1.00817 -3.04619 -3.12088 1.02346 -1.01456 0.99238 -1.11679 3.12954 3.13172 1.02255 -1.01431 -1.11767 3.05635 1.01949 0.94712 3.08555 -1.15483 3.08209 -1.06266 0.98014 -1.15688 0.98155 3.02435 -0.95198 -3.09060 1.15065 1.15584 -0.98278 -3.02472 -3.08449 1.06008 -0.98187 0.00007 0.00007 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00007 0.00003 0.00011 -0.00008 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00002 0.00007 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00005 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00005 0.00000 0.00001 0.00004 -0.00009 -0.00001 0.00010 -0.00007 0.00001 -0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00006 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00006 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00010 -0.00006 0.00003 0.00005 -0.00021 0.00002 -0.00003 0.00007 0.00004 0.00011 -0.00012 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 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0.00028 0.00030 -0.00084 -0.00116 -0.00077 -0.00109 -0.00078 -0.00110 -0.00009 -0.00005 -0.00012 -0.00018 -0.00014 -0.00021 -0.00015 -0.00011 -0.00017 0.00005 0.00006 0.00002 0.00013 0.00015 0.00011 0.00011 0.00013 0.00009 0.00008 0.00003 0.00008 0.00007 0.00002 0.00007 0.00011 0.00006 0.00011 -0.00007 -0.00004 -0.00008 -0.00010 -0.00007 -0.00011 -0.00008 -0.00005 -0.00009 0.00031 -0.00007 0.00007 -0.00002 -0.00004 0.00060 -0.00013 -0.00016 -0.00007 0.00006 -0.00050 0.00013 -0.00004 0.00002 0.00005 -0.00011 0.00003 0.00001 -0.00002 0.00001 0.00006 0.00003 0.00006 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00006 0.00002 0.00009 -0.00028 0.00022 0.00021 -0.00004 -0.00042 0.00014 0.00008 0.00000 0.00018 -0.00035 -0.00092 0.00028 0.00013 0.00071 -0.00012 0.00005 0.00007 0.00002 -0.00002 0.00001 -0.00022 -0.00009 -0.00002 0.00007 0.00008 0.00019 0.00001 -0.00008 0.00001 0.00006 -0.00004 0.00004 -0.00004 0.00004 -0.00012 0.00000 0.00006 0.00007 -0.00007 -0.00002 0.00003 0.00004 -0.00001 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-0.00109 -0.00129 0.00001 -0.00014 -0.00034 0.00033 0.00045 0.00041 0.00018 0.00029 0.00026 -0.00063 -0.00051 -0.00055 0.00184 0.00252 0.00166 0.00234 0.00242 0.00310 0.00000 0.00001 -0.00007 -0.00009 -0.00008 -0.00016 -0.00005 -0.00005 -0.00012 0.00030 0.00032 0.00025 0.00018 0.00020 0.00013 0.00048 0.00050 0.00042 0.00012 0.00005 0.00015 0.00006 -0.00001 0.00009 0.00015 0.00009 0.00019 -0.00029 -0.00022 -0.00031 -0.00030 -0.00022 -0.00032 -0.00016 -0.00009 -0.00018 2.76587 1.88001 2.64144 1.88208 2.37812 2.98757 2.93855 2.93464 2.09870 2.94864 2.94544 2.89509 2.92491 2.09598 2.09304 2.92727 2.09010 2.09590 2.92259 2.09248 2.09726 2.92237 2.09721 2.09260 2.09239 2.09754 2.09543 2.08217 2.08446 2.08531 2.08542 1.85954 1.90461 1.98107 1.98044 1.84313 1.90894 1.86753 1.87509 1.95421 1.94135 1.89515 1.91271 1.88630 1.87132 1.93971 1.91908 1.92876 1.90055 1.90994 1.86405 1.93426 1.93558 1.91889 1.90887 1.89593 1.86875 1.94464 1.91800 1.90308 1.92482 1.90698 1.86443 1.94679 1.90492 1.91548 1.90722 1.92369 1.86377 1.93850 1.92450 1.90615 1.92419 1.90499 1.86382 1.97511 1.92922 1.83066 1.92203 1.90311 1.90033 1.93875 1.91977 1.92232 1.89985 1.90949 1.87231 2.10135 1.96914 2.21258 -1.18723 0.97783 3.02344 -0.01205 3.11412 -1.16800 2.96850 0.91331 1.02553 -1.12116 3.10684 3.07478 0.92810 -1.12709 -3.04377 1.13376 -0.91974 1.00832 -1.09734 3.13235 -1.01768 -3.12334 1.10635 3.04278 0.91915 -1.14417 -1.00896 -3.13258 1.08728 1.01223 -1.11140 3.10846 3.09267 0.92368 -1.16041 -1.02770 3.08649 1.00240 1.00616 -1.16284 3.03626 -1.02982 1.07479 3.13493 3.08304 -1.09553 0.96461 1.03975 -3.13883 -1.07868 0.98157 -2.17664 3.10497 -0.05323 -1.11766 2.00732 -0.98596 -3.12480 1.12029 1.13059 -1.00825 -3.04634 -3.12093 1.02341 -1.01468 0.99268 -1.11647 3.12978 3.13191 1.02275 -1.01418 -1.11719 3.05684 1.01991 0.94724 3.08560 -1.15468 3.08214 -1.06267 0.98023 -1.15673 0.98164 3.02454 -0.95227 -3.09082 1.15033 1.15554 -0.98300 -3.02504 -3.08465 1.05999 -0.98205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000027 0.005877 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.210280e-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 R30 R31 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 11 30 13 31 13 5 6 7 14 11 12 13 8 15 16 9 17 18 10 19 20 10 21 22 23 24 25 26 27 28 29 1.4635 0.9948 1.3978 0.996 1.2584 1.5808 1.5551 1.553 1.1106 1.5603 1.5589 1.532 1.5478 1.1091 1.1076 1.5491 1.106 1.1091 1.5466 1.1073 1.1098 1.5465 1.1098 1.1074 1.1073 1.1099 1.1089 1.1019 1.103 1.1035 1.1035 -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 = -0.0001|-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|-DE/DX = 0.0|-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 11 13 5 5 5 6 6 7 4 4 4 11 11 12 4 4 4 8 8 15 4 4 4 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 1 1 1 5 5 25 5 5 5 27 27 28 2 2 3 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 30 31 6 7 14 7 14 14 11 12 13 12 13 13 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 5 25 26 25 26 26 27 28 29 28 29 29 3 5 5 106.555 109.1239 113.493 113.4736 105.6221 109.3677 107.0003 107.4376 111.9598 111.2494 108.6364 109.5749 108.0594 107.1884 111.1458 109.9549 110.5033 108.8939 109.4311 106.8007 110.8393 110.9006 109.9468 109.3662 108.6257 107.0606 111.4217 109.8959 109.0377 110.2818 109.2641 106.8192 111.5462 109.1428 109.7541 109.2754 110.2169 106.7807 111.0726 110.2664 109.2132 110.2481 109.1478 106.7848 113.1619 110.5433 104.9055 110.1034 109.0426 108.8809 111.0748 110.0046 110.1485 108.847 109.4091 107.2683 120.404 112.8295 126.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 30 30 30 31 31 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 4 12 12 12 13 13 13 4 4 4 11 11 11 13 13 13 4 4 11 11 12 12 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 1 2 2 4 4 4 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 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 11 11 11 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 25 26 3 5 11 12 13 11 12 13 11 12 13 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 -67.8605 56.1648 173.3818 -0.6972 178.3824 -66.8207 170.1959 52.4365 58.8403 -64.1431 178.0974 176.2703 53.287 -64.4725 -174.4194 64.9298 -52.7206 57.7611 -62.8897 179.4599 -58.3192 -178.97 63.3796 174.379 52.6996 -65.5087 -57.7906 -179.4701 62.3216 58.0111 -63.6683 178.1234 177.2444 52.9789 -66.4196 -58.8291 176.9053 57.5069 57.648 -66.6176 173.984 -59.0234 61.5555 179.5948 176.6351 -62.786 55.2533 59.6091 -179.812 -61.7727 56.1343 -124.8565 177.8068 -3.184 -64.1761 114.8332 -56.4913 -179.0381 64.192 64.7831 -57.7637 -174.5336 -178.8132 58.6399 -58.13 56.8592 -63.9873 179.3092 179.4345 58.588 -58.1155 -64.0377 175.1158 58.4123 54.2659 176.7891 -66.167 176.5906 -60.8861 56.1578 -66.2845 56.2387 173.2826 -54.5444 -177.0782 65.9272 66.2246 -56.3092 -173.3038 -176.7283 60.7379 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,10,8,9,6,7,11,4,13,5,1,2,3/E:(3,4)(5,6)/CRV:9.3,13.1/rA:31OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s8s9;s1s5;s5;s2s3s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.223351 0.000000 2.781141 2.229935 0.000000 3.837661 2.810167 3.578674 0.000000 2.466985 2.409584 2.478415 1.557307 0.000000 4.391873 3.273208 3.712622 1.542713 2.569078 0.000000 4.382631 4.271357 4.911105 1.541001 2.567322 2.525475 0.000000 5.867207 4.350523 5.169469 2.532152 3.925456 1.535416 2.956523 0.000000 5.861564 5.141725 6.088420 2.530320 3.923526 2.959329 1.535142 2.531119 0.000000 6.258541 5.404899 6.177347 2.969185 4.433455 2.537160 2.533303 1.534600 1.534735 0.000000 1.426223 3.727422 2.831308 2.571609 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4.108313 3.841258 4.350655 4.350187 3.834067 2.542100 2.497972 2.498176 2.539795 0.000000 6.309295 6.069971 6.333166 3.436203 4.760243 2.844386 2.844382 2.180305 2.179340 1.109947 4.866214 5.805107 5.645025 4.019887 2.664726 3.842339 3.837797 2.654102 2.496994 3.092981 3.092377 2.495504 1.779838 0.000000 2.123739 4.082988 2.860018 2.794483 2.203052 2.810996 3.373810 4.239335 4.634016 4.678501 1.108852 3.516509 2.800132 3.812365 2.208761 3.087131 3.942615 2.909419 4.689619 4.970007 5.326210 5.291125 5.774436 4.422852 0.000000 2.045852 4.601220 3.897332 2.883977 2.184158 3.665449 2.813068 4.904049 4.300840 4.892760 1.101874 2.749968 3.458126 3.833400 3.304521 4.237358 2.907730 2.298559 5.625439 5.534254 4.979081 4.709920 5.977280 4.694010 1.798456 0.000000 3.995563 2.617450 3.850514 2.839348 2.209842 4.235589 3.529155 5.200116 4.635656 5.597597 3.519025 1.103046 2.734397 2.505989 4.862610 4.368310 3.112809 4.249748 6.180099 5.040525 4.423710 5.359489 6.448127 6.146418 4.377471 3.783680 0.000000 3.379480 3.942906 4.416612 2.843756 2.196526 4.333921 2.819761 5.331973 4.185206 5.322058 2.808828 1.103498 3.458372 3.071973 4.627420 4.812856 2.130230 3.216103 6.332308 5.484301 4.314215 4.633869 6.254769 5.618064 3.805671 2.555589 1.794669 0.000000 2.612257 3.332578 3.401701 3.550492 2.198396 4.804170 4.152113 6.081379 5.575590 6.455472 2.749294 1.103528 2.738866 3.736913 5.075421 4.908680 3.754213 4.453326 6.960904 6.196099 5.673655 6.197292 7.447149 6.733427 3.788787 3.031763 1.800969 1.777202 0.000000 0.994848 3.929229 2.080048 4.155427 2.740241 4.547297 5.014984 6.091262 6.449610 6.731525 1.990280 3.391838 2.603668 4.836342 4.295518 4.395902 5.203877 4.805626 6.590619 6.558114 6.907431 7.151428 7.821573 6.653468 2.334017 2.860574 4.234914 4.014826 2.961984 0.000000 4.765561 0.995951 2.365405 3.812047 3.303152 4.032319 5.321118 5.061200 6.139838 6.271364 4.466002 3.808943 1.964145 3.472488 4.733304 3.260178 5.610353 5.899080 5.566294 4.780280 5.959984 7.185704 7.054336 6.820288 4.673365 5.390973 3.478329 4.859244 4.018996 4.247049 0.000000 1.2277812 0.5184116 0.4648150 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6247 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.64D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.388239583159 -616.517585202809 -0.129345619650 -616.683825361318 -0.166240158509 -616.043275721750 0.640549639567 -616.670621489505 -0.627345767755 -616.747042619144 -0.076421129639 -616.747219651539 -0.000177032394 -616.747342097620 -0.000122446081 -616.747353042089 -0.000010944469 -616.747347275750 0.000005766339 -616.747347773082 -0.000000497332 -616.747347621096 0.000000151986 -616.747347836798 -0.000000215702 -616.747347846677 -0.000000009879 -616.747347846946 -0.000000000269 -616.747347846986 -0.000000000040 -616.747347846997 -0.000000000011 -616.747347847 17 6.141969948318e+02 -3.235591394393e+03 1.106957353176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04287958e-01 -7.29871400e-01 5.09021297e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027576722 0.009971170 -0.004374803 0.010952991 -0.013910483 0.022737450 -0.049345749 -0.004664376 -0.050265838 -0.001326839 -0.003234583 0.004543368 0.001609043 -0.002576365 -0.004567029 -0.000396098 -0.004695524 -0.000062243 -0.000765735 0.003579902 0.004926398 0.002516724 -0.006171976 -0.005285622 0.004972699 0.005464909 0.001820677 0.007121003 -0.001519208 0.000159305 0.005814075 0.001905514 -0.000124749 -0.007169076 0.007322850 0.008664554 0.037113898 0.009634759 0.030587296 0.000326597 0.003951727 -0.006421297 0.001759484 0.001087756 -0.000361074 -0.000887873 -0.000637342 0.000196981 0.001825384 -0.000212422 -0.000107235 0.001261561 -0.000409165 -0.001782063 0.000505218 -0.000740989 -0.001029640 -0.000610910 0.000356463 0.001985829 -0.001061785 -0.001799630 0.000835296 0.000776167 0.001077283 -0.000007049 0.001261640 -0.000497849 0.000265605 -0.001408586 0.001288882 -0.001338823 0.004935556 -0.001305881 -0.000329693 0.003483043 -0.005331760 0.000472786 0.000964781 -0.003954706 0.003055231 0.002256483 0.002991232 -0.000698945 -0.001689179 -0.000075312 -0.001179317 0.003422222 -0.000656688 0.000620342 -0.000640013 0.003761812 -0.002935698 0.050265838 0.010297304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.755397153058 -616.755445202462 -0.000048049405 -616.755444668955 0.000000533508 -616.755445564609 -0.000000895655 -616.755445631592 -0.000000066982 -616.755445669522 -0.000000037930 -616.755445670077 -0.000000000555 -616.755445670096 -0.000000000019 -616.755445670091 0.000000000005 -616.755445670 9 6.136765494261e+02 -3.214256040764e+03 1.096586866879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 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 -18.821387 -18.779851 -18.743319 -10.046350 -9.939472 -9.935164 -9.910917 -9.894882 -9.894120 -9.893240 -9.892613 -9.891239 -9.889171 -1.029171 -0.947528 -0.912617 -0.770323 -0.730457 -0.670827 -0.658714 -0.615170 -0.608348 -0.552944 -0.546749 -0.519066 -0.496692 -0.448979 -0.435234 -0.429201 -0.428761 -0.402617 -0.396525 -0.389257 -0.381124 -0.369790 -0.364435 -0.353289 -0.341021 -0.329504 -0.325893 -0.318735 -0.313229 -0.302141 -0.296270 -0.287601 -0.277824 -0.274113 -0.260172 -0.257413 -0.237684 -0.207316 -0.064578 0.026536 0.067333 0.081387 0.088112 0.094854 0.103363 0.105477 0.109079 0.112722 0.126758 0.131076 0.133703 0.150134 0.159300 0.164053 0.169131 0.173353 0.176958 0.189097 0.195291 0.198446 0.200207 0.208099 0.212797 0.213956 0.218938 0.231744 0.240870 0.247225 0.262375 0.265945 0.284637 0.293743 0.299785 0.309183 0.324517 0.329091 0.336926 0.344547 0.357458 0.375332 0.382333 0.397541 0.413877 0.418276 0.431299 0.437896 0.440906 0.464646 0.469172 0.481501 0.506091 0.510756 0.517361 0.528351 0.534758 0.565446 0.596945 0.616626 0.662202 0.670591 0.685777 0.698159 0.732105 0.774646 0.783135 0.805228 0.824626 0.843584 0.852955 0.892697 0.905937 0.942777 0.959299 0.963117 0.965484 0.989444 1.006055 1.045993 1.061832 1.071850 1.090953 1.102187 1.110311 1.114757 1.137579 1.161636 1.177954 1.184893 1.210947 1.227678 1.269222 1.276557 1.293030 1.330594 1.372576 1.470740 1.487710 1.629552 1.714157 1.738666 22.392470 22.512256 22.557800 22.604516 22.621403 22.641569 22.670141 22.679160 22.700018 22.708583 41.460351 41.525292 41.541666 29.115725 29.116898 29.118526 15.956330 15.958755 15.957551 15.958567 15.957355 15.957281 15.958210 15.958205 15.958451 15.955941 2.501073 2.817433 2.563143 1.358122 1.422557 1.389629 1.458368 1.519428 1.669014 1.563283 1.395276 1.573784 1.145112 1.429346 1.347177 1.330743 2.079965 1.406464 1.103687 1.090481 1.160276 1.199546 1.893533 1.340543 1.348412 1.297576 1.340564 1.464797 1.338562 1.319426 1.317068 2.082356 1.617596 1.368695 1.435215 1.659187 2.334658 2.228387 2.313929 1.540052 1.697161 1.340997 1.151186 0.972196 1.206118 1.322098 1.311008 1.056065 1.145205 1.434082 1.236779 1.473915 1.229426 1.407452 1.407387 1.452864 1.313839 1.764874 1.498156 1.312438 1.372750 1.312543 1.365508 1.396073 1.179522 1.590261 1.640198 1.523366 1.660043 1.520990 1.418003 1.500201 1.529146 1.643703 1.799189 1.410757 1.522971 1.494974 1.644884 2.270154 1.901146 2.011256 2.083008 1.916865 2.120770 2.129642 2.067136 2.573267 2.511788 2.424069 2.191754 2.342202 2.283222 2.217592 2.097381 2.090661 2.609455 2.067971 2.338433 1.989277 2.270070 2.196003 2.408438 2.398895 2.100404 2.760709 2.702855 2.605759 3.026522 3.083269 2.882947 2.973522 2.975858 3.007354 3.047498 3.042184 3.045068 2.990486 2.849861 2.713548 2.646982 2.768421 2.804394 2.706146 2.664732 2.744600 2.708421 2.791466 2.780532 2.700730 2.729073 2.717088 2.940094 2.935358 2.833804 2.961007 3.132659 4.819158 4.872895 5.222471 57.407095 57.414223 57.401869 57.410771 57.405603 57.399928 57.365434 57.394185 57.389219 57.389798 105.852943 105.848376 105.840305 6.136765494261D+02 PT1759.200S Sat Jan 6 18:45:59 2018 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.445884 -0.421051 -0.226233 -0.015501 0.234935 -0.470258 -0.466997 -0.421344 -0.420460 -0.392031 -0.443824 -0.767526 0.105578 0.229775 0.198776 0.218373 0.202817 0.205500 0.200944 0.199679 0.199614 0.201319 0.201424 0.195379 0.211381 0.226712 0.235829 0.223195 0.253631 0.366321 0.379925 0.00000 -9.93516 -9.91092 -9.89488 -9.89412 -9.89324 -9.89261 -9.89124 -9.88917 -1.02917 -0.94753 -0.91262 -0.77032 -0.73046 -0.67083 -0.65871 -0.61517 -0.60835 -0.55294 -0.54675 -0.51907 -0.49669 -0.44898 -0.43523 -0.42920 -0.42876 -0.40262 -0.39653 -0.38926 -0.38112 -0.36979 -0.36444 -0.35329 -0.34102 -0.32950 -0.32589 -0.31874 -0.31323 -0.30214 -0.29627 -0.28760 -0.27782 -0.27411 -0.26017 -0.25741 -0.23768 -0.20732 -0.06458 0.02654 0.06733 0.08139 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-0.01101 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|30 H 1S|2S|31 H 1S|2S 1.13234 0.85948 0.94467 0.90978 0.97120 1.14123 1.32754 0.25637 0.38312 0.52620 1.13236 0.85935 0.95304 0.89422 1.21615 1.04832 1.18186 0.44840 0.26975 0.41376 1.13252 0.85918 0.97205 0.86122 1.05148 1.24287 1.08670 0.30527 0.43114 0.31465 1.17436 0.81406 0.71885 0.61745 0.82630 0.87702 0.89992 -0.02263 0.00832 0.08955 1.17438 0.81383 0.72456 0.56042 0.86180 0.83552 0.88105 0.02113 -0.02999 -0.04617 1.17428 0.81417 0.71979 0.65675 0.87913 0.89696 0.88351 0.10791 0.18065 0.15214 1.17428 0.81417 0.72005 0.64983 0.86094 0.87967 0.91890 0.08215 0.14730 0.21729 1.17430 0.81423 0.72209 0.63268 0.85357 0.88240 0.91691 0.06781 0.14334 0.20457 1.17430 0.81423 0.72207 0.63438 0.86619 0.89771 0.88777 0.10562 0.15437 0.15768 1.17431 0.81428 0.72361 0.62053 0.89526 0.87022 0.88718 0.15048 0.09662 0.15247 1.17440 0.81414 0.73615 0.66297 0.73526 0.93774 0.91209 0.07520 0.21261 0.16925 1.17423 0.81425 0.72264 0.72498 0.93440 0.91188 0.86410 0.23247 0.19692 0.15707 1.17474 0.81370 0.80965 0.28151 0.79497 0.84509 0.76062 0.16334 0.13970 0.09578 0.51324 0.26937 0.51396 0.29103 0.51698 0.26540 0.51661 0.27685 0.51455 0.28348 0.51485 0.28362 0.51313 0.29082 0.51328 0.29031 0.51487 0.28369 0.51508 0.28371 0.51329 0.29466 0.51587 0.27316 0.51815 0.25328 0.50943 0.25747 0.51137 0.27164 0.50703 0.24516 0.47618 0.16045 0.47159 0.14765 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.451942 -0.417203 -0.257060 -0.003178 0.203473 -0.465277 -0.464585 -0.411914 -0.414322 -0.384936 -0.429807 -0.732946 0.120898 0.217399 0.195013 0.217613 0.206544 0.201963 0.201532 0.196053 0.196408 0.201440 0.201210 0.192053 0.210968 0.228575 0.233107 0.216994 0.247805 0.363368 0.380753 0.00000 9.35370684e-01 -7.11089450e-01 5.56468723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3775 -1.8074 1.4144 3.3045 -84.7931 -79.9601 -81.3990 7.7709 -5.7802 0.3782 -2.7423 2.0906 0.6517 7.7709 -5.7802 0.3782 -6.8767 -50.1705 3.8194 -0.2732 -28.6120 17.7186 -2.6898 -8.2181 16.2986 0.6850 -2232.4181 -726.3073 -495.8260 90.8938 -38.2525 136.2324 -16.5335 -7.7817 -10.9284 -521.6100 -457.0867 -217.8773 -11.5820 -47.3752 21.2388 0 -616.7554457 5.18E-9 3.924E-5 -2.0388629,1.5543385,0.4845245,5.7774668,-4.2974254,0.2811566 C01 [X(C10H18O3)] 0.9353707 -0.7110895 0.5564687 @ -0.000021973 0.000144894 0.000036725 -0.000005030 0.000008284 -0.000018421 -0.000023379 -0.000078196 -0.000005838 0.000073999 -0.000026062 -0.000079127 -0.000085408 0.000173630 0.000118014 -0.000021535 -0.000013345 0.000011968 -0.000057883 0.000009039 0.000001630 0.000008268 -0.000019120 0.000011648 0.000000243 -0.000034636 0.000020649 0.000024174 -0.000003595 0.000002185 0.000077066 -0.000031661 -0.000044029 0.000039335 -0.000047021 0.000000234 0.000095509 0.000009480 0.000016100 -0.000006996 -0.000005899 0.000034580 0.000018272 0.000008393 0.000013770 0.000001889 0.000002031 -0.000006968 0.000005986 -0.000001279 0.000014383 0.000001008 -0.000020594 0.000004346 -0.000004708 0.000012711 0.000007929 -0.000001906 0.000004707 0.000014011 -0.000014035 -0.000019212 0.000009072 -0.000013873 -0.000009286 0.000005288 -0.000021436 0.000001316 0.000020411 -0.000005523 0.000004961 0.000002622 -0.000010202 0.000021996 -0.000022525 -0.000017201 -0.000003027 -0.000000609 -0.000004478 0.000014324 -0.000008075 0.000018280 -0.000020948 -0.000010680 -0.000014623 -0.000019110 -0.000036141 -0.000015957 -0.000048418 -0.000082364 -0.000017881 -0.000014358 -0.000030788 168.10519999999997 AuxInfo=1/0/N:12,10,8,9,6,7,11,4,13,5,1,2,3/E:(3,4)(5,6)/CRV:9.3,13.1/rA:31OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s8s9;s1s5;s5;s2s3s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000228405 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,11,4,13,5,1,2,3/E:(3,4)(5,6)/CRV:9.3,13.1/rA:31OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s8s9;s1s5;s5;s2s3s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16187.inp" -scrdir="/scratch/" chk=000228405-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 000228405 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000400 0.000091 0.075095 0.030927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134617e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.2371783672 166 384 166 51 51 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 31 31 31 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 0 168.10519999999997 AuxInfo=1/0/N:12,10,8,9,6,7,11,4,13,5,1,2,3/E:(3,4)(5,6)/CRV:9.3,13.1/rA:31OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s8s9;s1s5;s5;s2s3s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261159 0.000000 2.800616 2.306070 0.000000 3.916294 2.899382 3.573788 0.000000 2.524411 2.441836 2.497665 1.580753 0.000000 4.519041 3.371163 3.662884 1.555072 2.622380 0.000000 4.495976 4.370808 4.927654 1.553045 2.620399 2.536144 0.000000 6.014644 4.438565 5.126082 2.559404 3.984802 1.547811 2.980418 0.000000 5.997184 5.238917 6.097927 2.554080 3.981199 2.974493 1.549085 2.550159 0.000000 6.432936 5.508083 6.161859 3.003203 4.511764 2.556605 2.559441 1.546583 1.546450 0.000000 1.463486 3.771362 2.810137 2.603461 1.560300 3.202319 3.119994 4.636446 4.579285 4.972875 0.000000 2.998005 2.938079 3.469143 2.591338 1.558868 3.984619 3.158558 5.135777 4.518539 5.445592 2.548419 0.000000 2.941271 1.397783 1.258446 2.528562 1.532013 2.975629 3.937090 4.375906 5.080174 5.323711 2.502731 2.487697 0.000000 4.680205 2.546887 3.935086 1.110583 2.162797 2.159060 2.163116 2.747008 2.744452 3.305755 3.520635 2.715503 2.743566 0.000000 4.218478 4.120926 3.799286 2.196752 2.912137 1.109140 2.799505 2.176633 3.372889 2.827829 2.907454 4.377107 3.384707 3.086902 0.000000 4.606660 2.817122 3.069381 2.202619 2.824388 1.107577 3.507810 2.182445 3.985336 3.510952 3.516909 4.222391 2.563000 2.521782 1.779627 0.000000 4.572144 4.619138 5.310531 2.204723 2.827810 3.509902 1.106023 3.991989 2.181568 3.511197 3.390823 2.776909 4.251516 2.533643 3.814606 4.371630 0.000000 4.199559 4.994641 5.061317 2.194841 2.914621 2.794048 1.109109 3.368241 2.174226 2.820825 2.819370 3.626330 4.278294 3.089404 2.599161 3.809743 1.781346 0.000000 6.610347 5.093365 5.544529 3.519349 4.800450 2.188232 3.981544 1.107302 3.512241 2.192099 5.285291 6.079415 4.995912 3.762797 2.497081 2.510271 5.035254 4.186209 0.000000 6.531759 4.198942 5.355771 2.825624 4.257163 2.178997 3.401145 1.109805 2.838772 2.180859 5.212072 5.213450 4.487351 2.553463 3.088992 2.494998 4.240447 4.060817 1.780155 0.000000 6.513925 5.074525 6.334166 2.819536 4.252561 3.393487 2.181457 2.838389 1.109777 2.180869 5.157833 4.573276 5.207298 2.549462 4.062711 4.229794 2.498991 3.088686 3.850940 2.676659 0.000000 6.585455 6.259777 7.028260 3.513953 4.797060 3.976882 2.187572 3.511858 1.107365 2.191198 5.201620 5.176704 6.029272 3.760260 4.193462 5.030228 2.504147 2.496139 4.355926 3.850367 1.779738 0.000000 7.535908 6.330896 7.152350 3.998536 5.548333 3.517223 3.519615 2.191869 2.191519 1.107259 6.076684 6.404752 6.295247 4.108313 3.841257 4.350655 4.350187 3.834067 2.542099 2.497971 2.498176 2.539796 0.000000 6.309296 6.069971 6.333166 3.436203 4.760243 2.844386 2.844381 2.180305 2.179339 1.109947 4.866215 5.805108 5.645025 4.019887 2.664726 3.842338 3.837797 2.654102 2.496994 3.092981 3.092377 2.495503 1.779838 0.000000 2.123740 4.082988 2.860018 2.794483 2.203052 2.810996 3.373809 4.239334 4.634016 4.678501 1.108851 3.516510 2.800132 3.812364 2.208761 3.087131 3.942614 2.909418 4.689618 4.970006 5.326209 5.291124 5.774435 4.422852 0.000000 2.045852 4.601220 3.897332 2.883977 2.184158 3.665449 2.813067 4.904048 4.300840 4.892760 1.101874 2.749969 3.458125 3.833399 3.304521 4.237358 2.907730 2.298558 5.625438 5.534253 4.979081 4.709919 5.977279 4.694010 1.798455 0.000000 3.995564 2.617450 3.850513 2.839347 2.209842 4.235589 3.529155 5.200115 4.635656 5.597597 3.519025 1.103046 2.734396 2.505988 4.862610 4.368309 3.112809 4.249748 6.180099 5.040524 4.423710 5.359489 6.448127 6.146417 4.377471 3.783679 0.000000 3.379480 3.942906 4.416612 2.843757 2.196526 4.333922 2.819761 5.331973 4.185208 5.322059 2.808829 1.103498 3.458372 3.071973 4.627420 4.812856 2.130231 3.216103 6.332309 5.484301 4.314215 4.633869 6.254770 5.618064 3.805670 2.555588 1.794670 0.000000 2.612258 3.332578 3.401702 3.550492 2.198396 4.804170 4.152113 6.081379 5.575591 6.455472 2.749295 1.103528 2.738866 3.736913 5.075421 4.908680 3.754213 4.453326 6.960904 6.196099 5.673655 6.197292 7.447149 6.733427 3.788787 3.031763 1.800969 1.777201 0.000000 0.994847 3.929229 2.080048 4.155428 2.740241 4.547297 5.014984 6.091263 6.449611 6.731526 1.990280 3.391839 2.603668 4.836342 4.295519 4.395902 5.203877 4.805626 6.590620 6.558114 6.907432 7.151428 7.821573 6.653469 2.334018 2.860575 4.234914 4.014826 2.961984 0.000000 4.765561 0.995951 2.365405 3.812047 3.303152 4.032320 5.321118 5.061200 6.139838 6.271364 4.466002 3.808942 1.964146 3.472488 4.733304 3.260179 5.610353 5.899080 5.566295 4.780280 5.959984 7.185704 7.054335 6.820288 4.673365 5.390973 3.478328 4.859244 4.018996 4.247049 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,10,8,9,6,7,11,4,13,5,1,2,3/E:(3,4)(5,6)/CRV:9.3,13.1/rA:31OOO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s8s9;s1s5;s5;s2s3s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2277813 0.5184116 0.4648150 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= 6555 NPrTT= 32712 LenC2= 6247 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.64D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.405019156013 -616.526999824316 -0.121980668304 -616.654756650180 -0.127756825864 -615.537986699671 1.116769950509 -616.615794584756 -1.077807885085 -616.754347120014 -0.138552535258 -616.755006674773 -0.000659554759 -616.755383039787 -0.000376365014 -616.755414980853 -0.000031941066 -616.755416513838 -0.000001532985 -616.755441837650 -0.000025323811 -616.755442122082 -0.000000284432 -616.755441949286 0.000000172795 -616.755442272363 -0.000000323077 -616.755442276312 -0.000000003949 -616.755442276617 -0.000000000305 -616.755442276669 -0.000000000052 -616.755442276680 -0.000000000011 -616.755442277 18 6.136765349537e+02 -3.214255991105e+03 1.096586835507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408251. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.12D+02 3.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 3.34D+01 1.95D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 8.41D-02 4.09D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 3.41D-05 4.13D-04. 44 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 2.20D-09 7.29D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 1.30D-13 4.04D-08. 1 vectors produced by pass 6 Test12= 6.11D-15 1.04D-09 XBig12= 1.85D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.53D-15 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.424 2.416 109.999 -2.813 -1.381 101.588 189.148 5.254 179.927 -19.177 3.704 185.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1631.200S Sat Jan 6 18:52:55 2018 -18.82139 -18.77985 -18.74332 -10.04635 -9.93947 -9.93517 -9.91092 -9.89488 -9.89412 -9.89324 -9.89261 -9.89123 -9.88917 -1.02917 -0.94753 -0.91262 -0.77033 -0.73046 -0.67082 -0.65871 -0.61517 -0.60835 -0.55294 -0.54675 -0.51906 -0.49669 -0.44898 -0.43524 -0.42921 -0.42876 -0.40262 -0.39652 -0.38925 -0.38112 -0.36979 -0.36444 -0.35329 -0.34102 -0.32950 -0.32589 -0.31873 -0.31323 -0.30214 -0.29627 -0.28760 -0.27782 -0.27411 -0.26017 -0.25741 -0.23769 -0.20732 -0.06458 0.02653 0.06734 0.08138 0.08811 0.09485 0.10337 0.10547 0.10908 0.11272 0.12676 0.13107 0.13370 0.15013 0.15930 0.16405 0.16913 0.17335 0.17696 0.18909 0.19529 0.19845 0.20021 0.20810 0.21280 0.21396 0.21894 0.23175 0.24087 0.24722 0.26237 0.26594 0.28463 0.29374 0.29979 0.30918 0.32452 0.32909 0.33691 0.34454 0.35746 0.37533 0.38233 0.39754 0.41387 0.41827 0.43130 0.43789 0.44091 0.46464 0.46918 0.48151 0.50609 0.51075 0.51737 0.52836 0.53473 0.56543 0.59694 0.61662 0.66220 0.67060 0.68579 0.69816 0.73211 0.77465 0.78312 0.80522 0.82462 0.84359 0.85296 0.89270 0.90594 0.94278 0.95930 0.96312 0.96548 0.98944 1.00606 1.04600 1.06184 1.07185 1.09096 1.10219 1.11031 1.11476 1.13758 1.16163 1.17795 1.18490 1.21095 1.22767 1.26922 1.27656 1.29302 1.33059 1.37258 1.47075 1.48771 1.62955 1.71415 1.73867 22.39247 22.51225 22.55780 22.60452 22.62140 22.64156 22.67014 22.67916 22.70002 22.70858 41.46035 41.52529 41.54166 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.451941 -0.417215 -0.257070 -0.003214 0.203454 -0.465198 -0.464615 -0.412012 -0.414384 -0.384689 -0.429756 -0.732930 0.120867 0.217407 0.194998 0.217603 0.206552 0.201961 0.201527 0.196054 0.196424 0.201445 0.201175 0.191991 0.210967 0.228564 0.233105 0.217001 0.247807 0.363353 0.380768 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.088587 -0.036447 -0.257070 0.214194 0.203454 -0.052598 -0.056102 -0.014431 -0.016516 0.008477 0.009775 -0.035017 0.120867 0.00000 -9.82193169e-01 6.44706251e-01 5.56415339e-01 1.28423676e+02 2.41578066e+00 1.09998949e+02 -2.81287327e+00 -1.38105666e+00 1.01587822e+02 -22.9261 -15.0708 0.0001 0.0006 0.0008 6.2054 37.4194 63.2674 92.9638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3113 63.0816 92.8671 122.5647 156.4376 188.3429 190.3297 211.7283 244.1460 257.8319 295.4443 310.0642 335.9846 354.2458 400.1640 430.0352 467.9936 487.0011 527.4090 574.4054 596.1225 643.3026 707.9022 728.0060 786.2415 792.2525 841.9341 858.8929 888.5248 895.8839 919.0191 932.3414 945.0882 989.1126 1011.4415 1037.1718 1053.5849 1057.8452 1066.2046 1096.8763 1110.8106 1128.5948 1139.8380 1181.2710 1186.9938 1232.0528 1251.0906 1262.1218 1266.8303 1292.8728 1310.4640 1317.2101 1331.3720 1337.1144 1338.2945 1340.9441 1350.5012 1362.4751 1374.2850 1390.7009 1457.0182 1460.8686 1462.2204 1463.8291 1468.4109 1472.1526 1478.2232 1486.9871 1620.2749 2964.1871 2965.8880 2967.3735 2967.8661 2968.9430 2977.3130 2982.4736 2996.0562 3024.8539 3028.2029 3031.8073 3037.6281 3046.4513 3085.3849 3093.7203 3104.9642 3496.0755 3507.2105 3.4232 5.8676 3.4531 3.4616 3.3331 2.4873 1.4507 2.0513 3.1894 2.4458 2.7504 3.5960 2.0253 3.7007 3.4949 3.0280 2.3059 1.9792 2.1800 1.2981 1.3799 2.7107 3.2421 4.5950 1.4690 2.5142 2.2656 1.8235 1.7761 1.6787 1.9851 1.7418 2.0164 3.6765 2.3218 2.4431 1.9153 1.3769 1.3886 2.0178 2.4750 1.6199 2.7211 2.2976 1.4065 1.4730 1.4058 1.2721 1.2742 2.1115 1.3265 1.3979 1.3495 1.3795 1.4345 1.4781 1.2752 1.4301 1.1775 1.1980 1.0754 1.0896 1.0850 1.0856 1.0769 1.0811 1.0915 1.0547 7.9074 1.0689 1.0611 1.0658 1.0648 1.0623 1.0708 1.0661 1.0347 1.0972 1.0953 1.1010 1.1007 1.1025 1.0974 1.0986 1.1014 1.0650 1.0639 0.0025 0.0138 0.0175 0.0306 0.0481 0.0520 0.0310 0.0542 0.1120 0.0958 0.1414 0.2037 0.1347 0.2736 0.3297 0.3299 0.2976 0.2766 0.3573 0.2523 0.2889 0.6610 0.9572 1.4349 0.5350 0.9298 0.9462 0.7926 0.8261 0.7938 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