Gaussian 09 GINC-KIMIK2070 CBGUSER 000018395 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,9,6,10,5,11,12,4,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:31OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s1s10;s1s2s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2237.inp" -scrdir="/scratch/" chk=000018395.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018395 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 30 31 5 7 8 9 6 13 14 10 15 16 17 18 19 20 21 22 23 24 25 11 26 27 28 29 1.4202 1.3694 1.2264 1.373 1.0145 1.0144 1.5521 1.5415 1.5375 1.5377 1.5342 1.0984 1.0985 1.5338 1.0949 1.0948 1.0946 1.0958 1.0966 1.0956 1.0963 1.0946 1.0958 1.0956 1.0958 1.5239 1.0973 1.0973 1.0966 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 12 30 5 5 5 7 7 8 4 4 4 6 6 13 5 5 5 10 10 15 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 11 11 26 1 1 1 10 10 28 1 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 30 31 31 7 8 9 8 9 9 6 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 2 3 3 116.1659 121.3831 121.3908 117.2261 108.1169 111.2365 111.2277 108.4703 108.4657 109.2373 115.7866 109.1623 108.3066 108.825 108.3751 105.9381 110.9588 110.4161 110.579 108.7325 108.4185 107.6404 112.2905 111.2816 110.7765 108.1018 106.7368 107.4162 110.9305 110.9325 112.2832 107.5708 108.0792 106.8279 111.0617 110.8669 111.492 107.7046 107.7719 107.7783 112.2568 110.1622 110.1005 109.1974 109.1006 105.8115 109.9802 109.3194 109.2682 109.695 109.7052 108.852 124.8612 110.8415 124.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 30 30 31 31 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 28 29 2 3 1 2 1 2 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 15 16 10 15 16 10 15 16 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 179.9945 59.4999 -59.5306 0.0003 -179.9955 -0.0025 -179.9983 -179.9975 0.0066 -62.3686 60.8115 175.7201 56.6286 179.8086 -65.2827 178.645 -58.1749 56.7337 66.4001 -54.9355 -174.364 -54.3366 -175.6722 64.8993 -172.8765 65.7879 -53.6405 55.6104 175.1055 -65.4408 174.3959 -66.109 53.3446 -67.5537 51.9414 171.3951 58.2049 -61.5014 178.4137 -60.5724 179.7212 59.6364 -178.6258 61.6679 -58.4169 -177.3886 61.9791 -57.0429 59.2544 -61.378 179.6001 -55.5138 -176.1461 64.8319 -178.9552 59.1234 -57.2014 -57.3315 -179.2529 64.4223 59.4249 -62.4965 -178.8213 179.5197 -60.2128 59.3088 -58.0109 62.2567 -178.2217 57.1968 177.4644 -63.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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= 6105 NPrTT= 30199 LenC2= 5439 LenP2D= 18053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.06D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00264 0.00272 0.00289 0.00316 0.00390 0.00449 0.01423 0.02049 0.02049 0.02096 0.02439 0.03475 0.03603 0.03646 0.04526 0.04539 0.04763 0.04827 0.04921 0.05132 0.05320 0.05367 0.05387 0.05414 0.05466 0.05468 0.05484 0.05510 0.08169 0.08220 0.08972 0.10929 0.12089 0.12103 0.12639 0.13588 0.14054 0.14670 0.14850 0.15874 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16024 0.16068 0.16219 0.19882 0.21747 0.22038 0.22512 0.23248 0.24873 0.25552 0.28176 0.28288 0.28739 0.28820 0.29314 0.29669 0.30544 0.33495 0.33815 0.33883 0.33971 0.33986 0.34041 0.34069 0.34100 0.34148 0.34159 0.34169 0.34173 0.34241 0.34265 0.34301 0.34477 0.35237 0.37422 0.45279 0.45386 0.48759 0.51255 0.84965 RFO step: Lambda=-5.09715951D-07. 1 2 3 0.00131757 0.00000205 0.00000000 0.00000133 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.81263 2.65987 2.37475 2.60683 1.92150 1.91919 2.95193 2.93301 2.93314 2.93585 2.92120 2.09916 2.09917 2.92450 2.09423 2.09422 2.08877 2.09181 2.09074 2.09177 2.09077 2.08874 2.09155 2.09152 2.09092 2.88919 2.09245 2.09243 2.09004 2.09008 2.00716 2.10281 2.06977 2.11061 1.93487 1.93453 1.88279 1.91346 1.89862 1.89864 2.03499 1.88865 1.88823 1.89488 1.89472 1.85434 1.95154 1.91879 1.91848 1.90572 1.90578 1.86125 1.95273 1.93702 1.92859 1.88454 1.87652 1.88173 1.93692 1.92874 1.95204 1.88190 1.88485 1.87673 1.93886 1.93844 1.93574 1.88325 1.88259 1.88264 1.94941 1.91755 1.91739 1.90568 1.90573 1.86615 1.86773 1.89820 1.89817 1.95609 1.95607 1.88621 2.17558 1.90805 2.19956 3.14104 1.02457 -1.02571 0.00072 3.14039 0.00077 3.14040 -3.14050 -0.00087 -1.06731 1.07349 3.07562 1.06185 -3.08054 -1.07841 3.13878 -1.00361 0.99852 1.13490 -0.97138 -3.05798 -1.00652 -3.11280 1.08379 -3.08075 1.09615 -0.99044 0.97296 3.05980 -1.13317 3.11458 -1.08176 1.00845 -1.09438 0.99245 3.08267 1.04846 -1.04776 -3.14114 -1.05158 3.13538 1.04201 -3.13509 1.05188 -1.04150 3.13896 1.01916 -1.02458 1.00140 -1.11839 3.12106 -1.00736 -3.12715 1.11229 3.13996 1.02250 -1.02581 -1.01590 -3.13336 1.10151 1.01299 -1.10447 3.13040 3.14145 -1.06228 1.06206 -1.01741 1.06204 -3.09681 1.01730 3.09675 -1.06210 -0.00002 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-0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00024 0.00000 0.00012 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00003 0.00005 0.00005 0.00003 0.00003 0.00000 0.00005 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 0.00005 0.00001 0.00001 0.00005 0.00005 0.00013 -0.00003 -0.00011 0.00015 0.00000 0.00008 -0.00007 0.00002 0.00000 -0.00003 0.00003 -0.00008 0.00006 -0.00009 0.00007 0.00001 0.00008 -0.00005 -0.00001 0.00000 0.00002 -0.00004 -0.00006 -0.00004 -0.00001 0.00001 0.00006 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00007 0.00008 0.00014 0.00013 -0.00007 -0.00007 -0.00019 -0.00006 0.00007 -0.00001 -0.00002 -0.00007 0.00001 -0.00017 0.00020 -0.00018 0.00020 -0.00022 0.00016 0.00107 0.00090 0.00090 0.00115 0.00098 0.00098 0.00111 0.00095 0.00094 -0.00040 -0.00035 -0.00037 -0.00052 -0.00047 -0.00048 -0.00049 -0.00044 -0.00045 -0.00034 -0.00035 -0.00034 -0.00028 -0.00028 -0.00028 -0.00028 -0.00029 -0.00029 -0.00041 -0.00039 -0.00040 -0.00037 -0.00035 -0.00036 -0.00037 -0.00035 -0.00036 -0.00039 -0.00041 -0.00033 -0.00023 -0.00025 -0.00017 -0.00023 -0.00024 -0.00016 0.00024 0.00028 0.00019 0.00023 0.00027 0.00018 0.00019 0.00023 0.00014 0.00003 0.00020 -0.00014 -0.00001 0.00017 -0.00017 0.00005 0.00023 -0.00012 0.00019 -0.00040 -0.00048 0.00029 0.00002 0.00006 0.00017 0.00013 -0.00010 -0.00042 0.00008 0.00000 0.00006 0.00021 -0.00010 -0.00007 0.00004 0.00005 0.00017 0.00004 0.00010 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00011 0.00011 -0.00001 -0.00002 0.00007 0.00043 0.00067 -0.00110 -0.00003 0.00029 0.00024 -0.00017 -0.00032 -0.00002 0.00038 0.00002 0.00004 0.00000 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0.00002 0.00007 0.00022 0.00013 -0.00007 -0.00037 0.00013 0.00003 0.00008 0.00021 -0.00005 -0.00004 0.00006 0.00007 0.00018 0.00007 0.00012 -0.00001 0.00004 0.00006 0.00004 0.00008 0.00012 0.00012 0.00004 0.00003 0.00019 0.00040 0.00056 -0.00096 -0.00004 0.00037 0.00017 -0.00015 -0.00031 -0.00005 0.00042 -0.00007 0.00010 -0.00009 -0.00025 -0.00016 -0.00019 0.00008 0.00005 -0.00006 -0.00005 0.00017 -0.00001 -0.00008 0.00016 0.00014 -0.00012 -0.00009 0.00006 0.00010 -0.00006 -0.00010 0.00004 -0.00005 -0.00001 0.00007 0.00000 -0.00014 0.00005 0.00003 0.00004 -0.00002 0.00004 0.00011 0.00006 -0.00024 -0.00007 -0.00007 -0.00015 -0.00007 -0.00003 0.00036 0.00021 -0.00020 -0.00002 0.00022 0.00038 0.00006 -0.00213 0.00279 -0.00234 0.00267 -0.00287 0.00213 -0.00009 0.00003 -0.00014 -0.00006 0.00007 -0.00010 0.00020 0.00032 0.00016 0.00173 0.00161 0.00168 0.00139 0.00127 0.00134 0.00172 0.00161 0.00167 -0.00099 -0.00101 -0.00104 -0.00089 -0.00091 -0.00094 -0.00139 -0.00141 -0.00144 0.00005 0.00018 0.00010 0.00017 0.00031 0.00022 0.00056 0.00070 0.00062 0.00037 0.00051 0.00022 0.00023 0.00037 0.00008 0.00060 0.00074 0.00045 -0.00011 -0.00026 0.00002 -0.00017 -0.00032 -0.00004 -0.00002 -0.00017 0.00011 -0.00040 -0.00056 -0.00015 -0.00032 -0.00048 -0.00008 -0.00051 -0.00068 -0.00027 2.81258 2.65947 2.37438 2.60712 1.92152 1.91926 2.95216 2.93314 2.93307 2.93548 2.92132 2.09919 2.09926 2.92471 2.09418 2.09418 2.08883 2.09188 2.09092 2.09183 2.09088 2.08874 2.09158 2.09158 2.09096 2.88926 2.09257 2.09255 2.09008 2.09011 2.00735 2.10321 2.07033 2.10965 1.93483 1.93490 1.88296 1.91331 1.89831 1.89859 2.03541 1.88858 1.88834 1.89479 1.89447 1.85418 1.95134 1.91888 1.91854 1.90567 1.90573 1.86143 1.95273 1.93694 1.92875 1.88468 1.87640 1.88164 1.93698 1.92884 1.95198 1.88180 1.88489 1.87668 1.93885 1.93850 1.93574 1.88311 1.88264 1.88267 1.94945 1.91753 1.91742 1.90579 1.90579 1.86591 1.86766 1.89813 1.89802 1.95602 1.95604 1.88657 2.17580 1.90785 2.19954 3.14126 1.02495 -1.02565 -0.00141 -3.14001 -0.00157 -3.14012 3.13981 0.00127 -1.06740 1.07351 3.07548 1.06179 -3.08048 -1.07851 3.13898 -1.00329 0.99868 1.13663 -0.96977 -3.05630 -1.00513 -3.11153 1.08513 -3.07903 1.09776 -0.98877 0.97198 3.05879 -1.13421 3.11370 -1.08267 1.00751 -1.09577 0.99105 3.08123 1.04851 -1.04758 -3.14104 -1.05141 3.13569 1.04223 -3.13452 1.05258 -1.04088 3.13932 1.01967 -1.02436 1.00164 -1.11801 3.12114 -1.00676 -3.12641 1.11274 3.13985 1.02224 -1.02579 -1.01607 -3.13368 1.10147 1.01297 -1.10464 3.13051 3.14106 -1.06284 1.06190 -1.01773 1.06156 -3.09689 1.01679 3.09607 -1.06237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000037 0.007082 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.946848e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 30 31 5 7 8 9 6 13 14 10 15 16 17 18 19 20 21 22 23 24 25 11 26 27 28 29 1.4884 1.4075 1.2567 1.3795 1.0168 1.0156 1.5621 1.5521 1.5521 1.5536 1.5458 1.1108 1.1108 1.5476 1.1082 1.1082 1.1053 1.1069 1.1064 1.1069 1.1064 1.1053 1.1068 1.1068 1.1065 1.5289 1.1073 1.1073 1.106 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 12 12 30 5 5 5 7 7 8 4 4 4 6 6 13 5 5 5 10 10 15 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 11 11 26 1 1 1 10 10 28 1 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 30 31 31 7 8 9 8 9 9 6 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 2 3 3 115.0016 120.482 118.5891 120.9289 110.8597 110.8402 107.8758 109.6334 108.7829 108.7842 116.5964 108.2116 108.1877 108.5686 108.5596 106.2456 111.815 109.9387 109.921 109.1898 109.193 106.6421 111.8834 110.983 110.5003 107.9763 107.5165 107.8153 110.9771 110.5088 111.8437 107.825 107.9941 107.5285 111.0887 111.0642 110.91 107.9023 107.8642 107.8674 111.6928 109.8673 109.8582 109.1876 109.1901 106.9226 107.0129 108.7587 108.757 112.0756 112.0745 108.072 124.6517 109.323 126.0252 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 30 30 31 31 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 26 26 26 27 27 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 28 29 2 3 1 2 1 2 6 13 14 6 13 14 6 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 15 16 10 15 16 10 15 16 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 179.9685 58.7036 -58.7689 0.0413 -180.0691 0.044 -180.0683 180.0627 -0.0496 -61.1523 61.5062 176.2202 60.8393 -176.5021 -61.7881 179.8386 -57.5029 57.2112 65.0249 -55.656 -175.2091 -57.6694 -178.3503 62.0966 -176.5141 62.8049 -56.7481 55.7467 175.3136 -64.9257 178.4525 -61.9805 57.7802 -62.7035 56.8635 176.6241 60.0722 -60.0325 -179.974 -60.2511 179.6442 59.7027 -179.6272 60.2681 -59.6734 179.849 58.3938 -58.704 57.3763 -64.079 178.8233 -57.7173 -179.1725 63.7298 179.9067 58.585 -58.7747 -58.2067 -179.5284 63.1118 58.0402 -63.2814 179.3588 179.9921 -60.8644 60.8513 -58.2932 60.8503 -177.434 58.2871 177.4306 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,12,4,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:31OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s1s10;s1s2s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302031 0.000000 2.257923 2.299309 0.000000 6.336474 7.746844 8.594330 0.000000 4.939725 6.583538 7.184636 1.552124 0.000000 3.780774 5.151323 6.031090 2.614321 1.534203 0.000000 6.713238 7.869959 8.929155 1.541505 2.504659 3.075946 0.000000 6.706153 7.856947 8.920972 1.537472 2.549837 3.081025 2.498352 0.000000 7.483136 9.095838 9.719525 1.537667 2.549863 3.953422 2.498438 2.507211 0.000000 2.412120 4.213025 4.660786 3.951033 2.527770 1.533767 4.477194 4.473897 5.072803 0.000000 1.420190 2.710003 3.565575 5.151187 3.893159 2.538772 5.452526 5.443669 6.427992 1.523924 0.000000 1.369411 1.226423 1.372975 7.509424 6.189267 4.902541 7.774006 7.764160 8.738182 3.682158 2.368006 0.000000 5.043063 6.828868 7.223081 2.175981 1.098432 2.155899 2.731683 3.493259 2.767782 2.747744 4.161042 6.330091 0.000000 5.016144 6.821728 7.197561 2.164912 1.098487 2.150115 3.453865 2.813161 2.742965 2.710710 4.144075 6.311659 1.753824 0.000000 4.054671 5.117698 6.226558 2.893746 2.173598 1.094899 2.764022 3.468254 4.303290 2.151714 2.747715 5.028902 2.503459 3.064775 0.000000 4.064979 5.137487 6.240013 2.859220 2.175557 1.094768 3.451535 2.733748 4.269333 2.147559 2.759328 5.044356 3.071001 2.521905 1.767430 0.000000 6.275014 7.157786 8.435744 2.203253 2.820621 2.804120 1.094577 2.720692 3.472199 4.235749 4.937993 7.205730 3.180298 3.829148 2.223755 3.047328 0.000000 6.702297 7.975232 8.868574 2.191634 2.711741 3.360089 1.095819 3.467827 2.799123 4.532217 5.557290 7.791617 2.479553 3.707502 2.937919 4.014846 1.773211 0.000000 7.782202 8.852213 9.995260 2.185846 3.472856 4.109014 1.096567 2.784583 2.692535 5.549252 6.493550 8.815691 3.714907 4.308434 3.792238 4.340775 1.758368 1.767090 0.000000 6.667314 7.929870 8.831348 2.183512 2.770067 3.348176 3.464977 1.095622 2.819945 4.505301 5.519554 7.751458 3.779623 2.590515 4.012538 2.879532 3.721518 4.329051 3.809129 0.000000 7.779656 8.847630 9.991542 2.184055 3.507179 4.118061 2.796058 1.096309 2.693770 5.549209 6.491292 8.811938 4.333691 3.782195 4.367236 3.770980 3.114740 3.815252 2.635288 1.768471 0.000000 6.279865 7.153985 8.439734 2.199624 2.867890 2.819116 2.711727 1.094631 3.476942 4.244103 4.939617 7.206996 3.855428 3.277962 3.054638 2.220592 2.473540 3.721891 3.085689 1.772842 1.759243 0.000000 7.562728 9.287629 9.757912 2.185439 2.792336 4.249036 2.751230 3.473424 1.095762 5.198250 6.606546 8.849869 2.559118 3.073042 4.497859 4.801093 3.792810 2.603341 3.020980 3.821886 3.716042 4.340423 0.000000 7.555311 9.280496 9.749505 2.182885 2.815590 4.250958 3.466637 2.769746 1.095623 5.192586 6.600341 8.842199 3.139210 2.558370 4.832726 4.463310 4.339529 3.801585 3.716542 2.638454 3.028025 3.812117 1.769542 0.000000 8.442849 9.934346 10.693376 2.190820 3.512463 4.789933 2.749978 2.752786 1.095752 6.032798 7.315545 9.659204 3.772353 3.762794 5.020049 4.986304 3.734769 3.170244 2.484863 3.187782 2.481056 3.731014 1.770404 1.770364 0.000000 2.647044 4.621135 4.745924 4.218172 2.766640 2.171795 5.059911 4.605094 5.160755 1.097299 2.150843 3.945511 3.092605 2.490973 3.065299 2.499948 4.955204 5.189170 6.090599 4.372520 5.698148 4.507296 5.350950 5.045729 6.163358 0.000000 2.639267 4.618092 4.737062 4.232649 2.750441 2.171008 4.619491 5.068546 5.173643 1.097294 2.149598 3.939266 2.513359 3.015430 2.516606 3.061686 4.503828 4.410537 5.713774 5.176722 6.102994 4.970484 5.064688 5.354664 6.178238 1.750505 0.000000 2.061518 2.676949 3.901137 5.296264 4.204128 2.783431 5.688907 5.271315 6.642671 2.156660 1.096574 2.643380 4.715829 4.364093 3.095252 2.552492 5.095881 5.991180 6.658335 5.264213 6.292685 4.640639 6.989567 6.754236 7.461317 2.495109 3.058416 0.000000 2.060808 2.676704 3.900427 5.300899 4.188512 2.776362 5.284532 5.679952 6.647109 2.156716 1.096477 2.642776 4.347644 4.686293 2.532243 3.106681 4.639094 5.310089 6.299427 5.954600 6.659472 5.090430 6.763952 6.987804 7.467032 3.059479 2.498794 1.783750 0.000000 2.424056 3.201840 1.014474 8.592040 7.110571 6.125862 9.023339 9.017666 9.593983 4.649755 3.841480 2.089231 7.061410 7.027494 6.421697 6.431555 8.644473 8.900138 10.109203 8.867811 10.106173 8.651819 9.566236 9.557577 10.612927 4.594699 4.583758 4.306172 4.305365 0.000000 3.210830 2.596600 1.014403 9.531822 8.150499 6.944530 9.818152 9.808774 10.693057 5.622942 4.432503 2.089249 8.203924 8.181839 7.084107 7.099499 9.268843 9.767646 10.871933 9.728177 10.867644 9.271311 10.743922 10.735359 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4.820538 2.772896 2.772720 1.106469 6.058960 7.349653 9.749293 3.731185 3.728696 5.042531 5.042563 3.782776 3.160725 2.526919 3.159091 2.527869 3.782997 1.789028 1.789054 0.000000 2.641153 4.661311 4.754445 4.276077 2.797804 2.187637 5.152663 4.696135 5.161309 1.107275 2.162488 3.973431 3.102251 2.546666 3.097632 2.536862 5.049861 5.285050 6.185073 4.493316 5.798965 4.573048 5.326817 5.019707 6.188017 0.000000 2.641137 4.661546 4.754072 4.275466 2.799170 2.187513 4.691744 5.152144 5.163297 1.107266 2.162513 3.973746 2.545370 3.108786 2.535538 3.097560 4.568448 4.487259 5.794685 5.288105 6.183957 5.045671 5.022407 5.330644 6.189170 1.779283 0.000000 2.120676 2.712004 3.960613 5.378456 4.264782 2.831314 5.811910 5.402095 6.697858 2.198130 1.106003 2.698985 4.778056 4.432254 3.155074 2.600341 5.218991 6.122483 6.788355 5.438574 6.429837 4.748760 7.020545 6.785197 7.550510 2.535548 3.100765 0.000000 2.120670 2.712381 3.960177 5.377958 4.265685 2.831202 5.404842 5.805286 6.699401 2.198132 1.106023 2.699450 4.434551 4.779522 2.601576 3.152859 4.751663 5.444242 6.432384 6.115604 6.781198 5.208149 6.791030 7.019785 7.551457 3.100760 2.535598 1.790383 0.000000 2.403893 3.243748 1.016815 8.627551 7.128051 6.143256 9.108066 9.109696 9.555214 4.643693 3.888547 2.088044 7.057806 7.061492 6.471477 6.471616 8.742475 8.983880 10.204522 8.988267 10.205784 8.742255 9.485225 9.485768 10.604139 4.568526 4.567817 4.344419 4.343697 0.000000 3.219165 2.607536 1.015592 9.608294 8.206157 6.995178 9.946395 9.945642 10.708393 5.644786 4.487492 2.067655 8.246416 8.248658 7.166544 7.166018 9.407287 9.896885 11.015033 9.897253 11.013829 9.404668 10.718016 10.716963 11.703547 5.730849 5.730322 4.698754 4.698116 1.768296 0.000000 2.7724200 0.2387466 0.2325761 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= 154 154 154 154 155 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 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= 6105 NPrTT= 30199 LenC2= 5420 LenP2D= 17961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.09D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.448532669098 -558.458824924244 -0.010292255146 -558.728648979949 -0.269824055705 -558.598666162041 0.129982817908 -558.803042010556 -0.204375848514 -558.843715907138 -0.040673896583 -558.844131138447 -0.000415231308 -558.844227225732 -0.000096087285 -558.844234869296 -0.000007643564 -558.844403457522 -0.000168588226 -558.844403271154 0.000000186368 -558.844403815643 -0.000000544488 -558.844403869048 -0.000000053406 -558.844403909891 -0.000000040842 -558.844403911584 -0.000000001694 -558.844403911624 -0.000000000040 -558.844403911628 -0.000000000003 -558.844403912 17 5.566688427203e+02 -2.733610978106e+03 9.030013583840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20805769e-01 -1.01842020e+00 -1.64178450e-02 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006245013 -0.035569458 -0.000547038 0.002168522 0.047637840 0.000600531 0.007329282 -0.016047629 -0.000198094 0.002889812 0.009181670 0.008002893 -0.004657872 0.000471329 -0.005773260 0.003681463 -0.005862574 0.000135837 -0.004639691 0.002266031 0.001753901 -0.000692310 -0.000632952 -0.002878024 0.004503568 -0.003692907 -0.001055235 0.005389678 -0.004505997 0.000513308 -0.027299951 0.015107689 0.000148011 0.018425665 -0.022353666 -0.000308521 -0.000738597 -0.003755015 0.006479576 0.000704437 -0.005134992 -0.006667954 -0.000843109 0.005707913 0.005687012 -0.001557303 0.005641285 -0.005639209 0.005214626 0.004237148 -0.000104978 0.001151138 -0.004078919 0.005853149 -0.006482280 0.002591074 0.000265521 0.001220714 -0.003410817 -0.006809559 -0.006403203 0.001896634 0.000177418 0.005022826 0.004214040 0.000396753 0.000159973 -0.004532151 0.005733934 -0.000130888 -0.004792072 -0.006048705 -0.005125305 0.003976612 0.000006433 -0.000335602 -0.003286151 -0.006357458 -0.000140175 -0.003633889 0.006335878 0.000261609 0.007133847 -0.003815422 0.000175361 0.007040809 0.004055159 -0.003952267 -0.002514541 -0.000027530 -0.001545134 0.006699808 0.000085671 0.047637840 0.008737602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.852416215849 -558.852479035412 -0.000062819563 -558.852477161291 0.000001874121 -558.852705683611 -0.000228522320 -558.852705797498 -0.000000113887 -558.852705646472 0.000000151026 -558.852706000065 -0.000000353592 -558.852706018053 -0.000000017988 -558.852706018275 -0.000000000223 -558.852706018295 -0.000000000020 -558.852706018313 -0.000000000017 -558.852706018 11 5.559945431420e+02 -2.715097479660e+03 8.942396911090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.791423 -18.738723 -14.023235 -10.042601 -9.945867 -9.909164 -9.894770 -9.892294 -9.887507 -9.877212 -9.876987 -9.876972 -0.998211 -0.917640 -0.833528 -0.744938 -0.713291 -0.651134 -0.610130 -0.609958 -0.584728 -0.537016 -0.522517 -0.501110 -0.468318 -0.453335 -0.436754 -0.406011 -0.401374 -0.387814 -0.384358 -0.377564 -0.362128 -0.356013 -0.340336 -0.331133 -0.319734 -0.313355 -0.307938 -0.307209 -0.294851 -0.285486 -0.271034 -0.268445 -0.263950 -0.241300 -0.231793 -0.220842 0.000006 0.043108 0.073445 0.079166 0.088332 0.107515 0.110008 0.114383 0.122853 0.123067 0.129541 0.135607 0.138364 0.156680 0.159800 0.167742 0.170599 0.173719 0.177756 0.186885 0.194360 0.196388 0.199632 0.219921 0.226800 0.232785 0.239337 0.241454 0.252607 0.257881 0.265438 0.271367 0.283761 0.292362 0.295179 0.306238 0.321003 0.323901 0.330034 0.360591 0.361236 0.371526 0.382486 0.389523 0.390487 0.392456 0.407544 0.430234 0.437886 0.460151 0.478349 0.490956 0.498512 0.504376 0.517129 0.533590 0.545210 0.565525 0.588305 0.604825 0.628842 0.717188 0.734335 0.780124 0.798798 0.826483 0.839641 0.844349 0.877431 0.916527 0.927283 0.955552 0.957570 0.964275 0.985977 0.999136 1.014516 1.026583 1.045754 1.065890 1.076321 1.103240 1.134355 1.136956 1.147101 1.163991 1.180332 1.193052 1.212978 1.228852 1.282862 1.301331 1.316594 1.340641 1.362774 1.503388 1.644095 1.719062 22.352507 22.475996 22.539942 22.604069 22.643401 22.648621 22.665219 22.682763 22.696709 31.442856 41.514946 41.533040 29.116379 29.117900 22.046230 15.960571 15.959126 15.961442 15.957092 15.957903 15.957722 15.956497 15.956266 15.957213 2.424029 2.775045 2.077566 1.314607 1.433767 1.540832 1.327452 1.323663 1.609699 1.664559 1.329540 1.478715 1.339435 1.741439 0.983253 1.078953 1.036292 1.454038 1.113324 1.792237 1.137281 1.447007 1.199625 1.082082 1.348145 1.048716 1.129862 1.481056 1.676052 1.130836 1.207216 1.291589 1.430600 2.253354 1.946757 2.444311 2.420887 1.828429 1.016564 1.505274 1.213713 1.108355 1.191105 1.082398 1.357085 1.186093 1.167362 1.191437 1.391528 1.075270 1.086979 1.819577 0.976493 1.267865 1.108902 0.857542 1.146818 1.287035 1.507311 1.309582 1.395761 1.445841 1.702341 1.536207 1.339835 1.184600 1.224571 2.262535 1.469292 1.248295 1.085314 1.358077 1.135361 1.735088 1.609505 1.706677 2.004825 1.902770 2.059981 1.192756 1.801414 1.239777 1.581301 2.855824 2.359516 2.523177 1.680936 2.679974 1.916265 3.107597 2.675359 2.127077 1.742845 2.245586 2.302715 1.519119 2.069118 2.663777 2.174086 2.383704 2.778522 2.900614 2.734924 2.960047 3.024322 2.811866 3.137720 3.151745 3.195863 3.033521 2.981545 2.884171 2.456094 3.095496 2.665432 2.649343 2.674486 2.538586 2.583796 2.720976 2.707083 2.682291 2.716841 2.647264 2.840837 2.646404 2.691885 2.870803 2.675497 3.047712 3.309754 2.931720 5.087454 5.145655 57.395102 57.413271 57.407157 57.403698 57.398431 57.398617 57.393921 57.381605 57.373393 80.074501 105.847708 105.847560 5.559945431419D+02 PT832.700S 2017-04-25T11:26:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.253734 -0.264832 -0.621553 0.349427 -0.422256 -0.409997 -0.747959 -0.750652 -0.738408 -0.404416 -0.285300 0.266811 0.200971 0.198515 0.213408 0.213105 0.219981 0.212781 0.211882 0.213106 0.212667 0.219726 0.212984 0.212819 0.213587 0.211871 0.210617 0.219467 0.219555 0.327539 0.338289 0.00000 -9.90916 -9.89477 -9.89229 -9.88751 -9.87721 -9.87699 -9.87697 -0.99821 -0.91764 -0.83353 -0.74494 -0.71329 -0.65113 -0.61013 -0.60996 -0.58473 -0.53702 -0.52252 -0.50111 -0.46832 -0.45333 -0.43675 -0.40601 -0.40137 -0.38781 -0.38436 -0.37756 -0.36213 -0.35601 -0.34034 -0.33113 -0.31973 -0.31336 -0.30794 -0.30721 -0.29485 -0.28549 -0.27103 -0.26844 -0.26395 -0.24130 -0.23179 -0.22084 0.00001 0.04311 0.07345 0.07917 0.08833 0.10752 0.11001 0.11438 0.12285 0.12307 0.12954 0.13561 0.13836 0.15668 0.15980 0.16774 0.17060 0.17372 0.17776 0.18688 0.19436 0.19639 0.19963 0.21992 0.22680 0.23278 0.23934 0.24145 0.25261 0.25788 0.26544 0.27137 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85934 0.94915 0.88758 0.96520 1.16518 1.29145 0.16903 0.39737 0.47803 1.13252 0.85921 0.97387 0.84964 1.28409 1.02662 1.07276 0.44901 0.22740 0.40887 1.15907 0.83139 0.82269 0.70912 0.97202 0.97627 1.20925 0.19901 0.19043 0.54948 1.17442 0.81406 0.72622 0.47836 0.85108 0.84892 0.84929 0.00428 -0.03344 -0.04253 1.17434 0.81415 0.72348 0.64237 0.85567 0.87363 0.91466 0.03499 0.14152 0.22303 1.17428 0.81423 0.72118 0.63095 0.85418 0.88353 0.92176 0.06100 0.14619 0.20020 1.17427 0.81428 0.72449 0.70675 0.91585 0.90247 0.88058 0.23349 0.21036 0.16877 1.17427 0.81428 0.72450 0.70685 0.91591 0.90115 0.88185 0.23345 0.20773 0.17134 1.17429 0.81424 0.72527 0.70387 0.88907 0.89036 0.91540 0.18968 0.18397 0.23626 1.17427 0.81420 0.72385 0.62024 0.85430 0.88270 0.93094 0.04843 0.13047 0.20838 1.17444 0.81415 0.74729 0.62040 0.74467 0.85342 0.97601 0.02164 0.09745 0.22704 1.17457 0.81442 0.80362 0.13034 0.81624 0.86319 0.77512 0.10625 0.06927 0.15678 0.51373 0.29406 0.51373 0.29404 0.51493 0.27881 0.51494 0.27879 0.51260 0.27206 0.51109 0.28011 0.51089 0.28032 0.51110 0.28014 0.51089 0.28039 0.51263 0.27183 0.51124 0.27943 0.51125 0.27946 0.51106 0.27918 0.51229 0.27835 0.51230 0.27830 0.51336 0.26200 0.51336 0.26203 0.48778 0.17784 0.48846 0.17272 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.294694 -0.283980 -0.618730 0.329349 -0.397832 -0.407496 -0.731312 -0.731336 -0.722393 -0.387786 -0.276509 0.290195 0.192215 0.192226 0.206260 0.206279 0.215339 0.208801 0.208788 0.208754 0.208722 0.215540 0.209325 0.209287 0.209767 0.209365 0.209407 0.224637 0.224612 0.334380 0.338819 0.00000 -1.75410186e-01 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AuxInfo=1/0/N:7,8,9,6,10,5,11,12,4,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:31OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s1s10;s1s2s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000018395 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,9,6,10,5,11,12,4,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:31OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s1s10;s1s2s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18489.inp" -scrdir="/scratch/" chk=000018395-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 000018395 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000264 0.000057 0.014744 0.004708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.431639e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.0105769318 158 364 158 48 48 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 0 154.10179999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,12,4,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:31OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s1s10;s1s2s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360472 0.000000 2.273568 2.349742 0.000000 6.403638 7.862708 8.676847 0.000000 4.986990 6.678090 7.245870 1.562096 0.000000 3.823602 5.235490 6.090541 2.644222 1.545832 0.000000 6.829844 8.037198 9.063715 1.552083 2.564322 3.155625 0.000000 6.829079 8.032450 9.063424 1.552149 2.564076 3.152232 2.537128 0.000000 7.491397 9.174571 9.736440 1.553587 2.518660 3.955129 2.524953 2.525027 0.000000 2.425776 4.266410 4.690604 3.997873 2.561755 1.547577 4.563398 4.563199 5.071841 0.000000 1.488379 2.769112 3.638879 5.189011 3.921230 2.545908 5.532754 5.529722 6.431447 1.528892 0.000000 1.407545 1.256663 1.379476 7.614275 6.273139 4.979100 7.929634 7.927204 8.791080 3.728085 2.442806 0.000000 5.075166 6.921867 7.267540 2.181441 1.110827 2.171900 2.796039 3.511699 2.704970 2.768706 4.191494 6.404055 0.000000 5.077321 6.921685 7.270019 2.181132 1.110835 2.171789 3.511516 2.797715 2.702124 2.771310 4.192171 6.405146 1.777160 0.000000 4.127328 5.228753 6.318928 2.896860 2.187723 1.108216 2.817074 3.522606 4.297464 2.179589 2.771687 5.134850 2.534162 3.094244 0.000000 4.126654 5.226840 6.318434 2.898900 2.187495 1.108215 3.531568 2.815153 4.296742 2.179630 2.770412 5.133469 3.094125 2.531397 1.777566 0.000000 6.400812 7.329627 8.582342 2.215753 2.875822 2.885291 1.105330 2.786306 3.507112 4.321210 5.016663 7.368706 3.242678 3.887336 2.274618 3.130045 0.000000 6.820477 8.147817 9.002667 2.205607 2.787509 3.448042 1.106936 3.510957 2.799678 4.624129 5.648522 7.949819 2.562674 3.787331 3.006861 4.103094 1.789493 0.000000 7.909691 9.035981 10.143333 2.199040 3.528236 4.192191 1.106373 2.801786 2.741950 5.641145 6.582397 8.985266 3.781734 4.352511 3.856792 4.421589 1.783806 1.788506 0.000000 6.820740 8.141484 9.003795 2.205578 2.787791 3.444006 3.510901 1.106915 2.798811 4.625191 5.645015 7.947319 3.788903 2.565209 4.094487 3.000580 3.806234 4.375553 3.823938 0.000000 7.908612 9.030807 10.142643 2.199219 3.528211 4.189104 2.800969 1.106386 2.743109 5.640729 6.579186 8.982481 4.353156 3.783338 4.412619 3.855594 3.147560 3.823839 2.610685 1.788609 0.000000 6.398103 7.322760 8.580170 2.215302 2.874105 2.879783 2.786589 1.105315 3.506912 4.319095 5.011488 7.364276 3.884916 3.243981 3.116404 2.273245 2.578724 3.805843 3.149878 1.789664 1.783939 0.000000 7.534044 9.332112 9.732913 2.208175 2.766959 4.235317 2.780276 3.503021 1.106798 5.170793 6.584572 8.865324 2.484287 3.054941 4.476723 4.817213 3.818634 2.597954 3.087762 3.817767 3.770317 4.381073 0.000000 7.532992 9.328686 9.732161 2.207855 2.766250 4.233008 3.502748 2.780105 1.106785 5.170105 6.582226 8.863234 3.058268 2.480480 4.815783 4.471425 4.381131 3.818237 3.769341 2.596712 3.089364 3.817823 1.789717 0.000000 8.484727 10.054147 10.745430 2.205658 3.499560 4.820538 2.772896 2.772719 1.106469 6.058959 7.349653 9.749292 3.731184 3.728696 5.042531 5.042563 3.782776 3.160726 2.526919 3.159090 2.527869 3.782997 1.789028 1.789053 0.000000 2.641153 4.661310 4.754445 4.276077 2.797803 2.187636 5.152663 4.696135 5.161309 1.107275 2.162487 3.973432 3.102251 2.546666 3.097632 2.536861 5.049861 5.285049 6.185073 4.493316 5.798964 4.573047 5.326817 5.019707 6.188017 0.000000 2.641137 4.661546 4.754071 4.275466 2.799170 2.187513 4.691745 5.152145 5.163297 1.107266 2.162513 3.973746 2.545371 3.108786 2.535539 3.097561 4.568448 4.487259 5.794685 5.288106 6.183957 5.045671 5.022408 5.330644 6.189170 1.779284 0.000000 2.120676 2.712003 3.960612 5.378455 4.264782 2.831314 5.811910 5.402096 6.697858 2.198131 1.106002 2.698986 4.778056 4.432253 3.155074 2.600341 5.218991 6.122482 6.788355 5.438574 6.429837 4.748759 7.020545 6.785197 7.550509 2.535548 3.100765 0.000000 2.120670 2.712381 3.960177 5.377957 4.265684 2.831202 5.404842 5.805286 6.699401 2.198133 1.106023 2.699450 4.434551 4.779522 2.601576 3.152859 4.751662 5.444241 6.432383 6.115605 6.781197 5.208148 6.791030 7.019785 7.551457 3.100760 2.535598 1.790382 0.000000 2.403893 3.243747 1.016815 8.627550 7.128050 6.143255 9.108066 9.109695 9.555213 4.643693 3.888547 2.088044 7.057806 7.061491 6.471476 6.471615 8.742474 8.983879 10.204522 8.988267 10.205784 8.742254 9.485224 9.485768 10.604138 4.568526 4.567817 4.344419 4.343697 0.000000 3.219166 2.607537 1.015593 9.608294 8.206157 6.995178 9.946396 9.945642 10.708393 5.644787 4.487493 2.067655 8.246416 8.248658 7.166544 7.166018 9.407287 9.896885 11.015033 9.897254 11.013830 9.404668 10.718016 10.716964 11.703546 5.730850 5.730322 4.698754 4.698117 1.768296 0.000000 C9H19NO2 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 0 154.10179999999997 AuxInfo=1/0/N:7,8,9,6,10,5,11,12,4,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:31OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s1s10;s1s2s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7724205 0.2387466 0.2325762 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= 6105 NPrTT= 30199 LenC2= 5420 LenP2D= 17961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.09D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.469992314519 -558.444825591875 0.025166722644 -558.713905132242 -0.269079540367 -558.551041501486 0.162863630756 -558.820550092206 -0.269508590720 -558.851660052857 -0.031109960651 -558.852294988360 -0.000634935503 -558.852447762269 -0.000152773909 -558.852457748115 -0.000009985846 -558.852708232362 -0.000250484247 -558.852707781760 0.000000450602 -558.852708624860 -0.000000843100 -558.852708651526 -0.000000026666 -558.852708698115 -0.000000046590 -558.852708701157 -0.000000003041 -558.852708701219 -0.000000000062 -558.852708701239 -0.000000000020 -558.852708701 17 5.559945156798e+02 -2.715097475582e+03 8.942396742691e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914439. 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= 12561 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= 5.50D-15 1.04D-09 XBig12= 1.16D+02 4.66D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 6.05D+01 2.56D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 4.15D-01 1.49D-01. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 1.46D-04 1.69D-03. 40 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 9.93D-09 2.03D-05. 4 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 1.45D-12 1.67D-07. 1 vectors produced by pass 6 Test12= 5.50D-15 1.04D-09 XBig12= 2.13D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.823 -1.667 105.203 0.017 -0.004 88.573 183.506 -1.999 190.657 0.021 0.001 143.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.200S 2017-04-25T11:31:50.000+02:00 -18.79142 -18.73872 -14.02324 -10.04260 -9.94587 -9.90916 -9.89477 -9.89230 -9.88751 -9.87721 -9.87699 -9.87697 -0.99821 -0.91764 -0.83353 -0.74494 -0.71329 -0.65114 -0.61013 -0.60996 -0.58473 -0.53702 -0.52252 -0.50111 -0.46832 -0.45334 -0.43675 -0.40601 -0.40138 -0.38782 -0.38436 -0.37756 -0.36213 -0.35601 -0.34033 -0.33113 -0.31973 -0.31336 -0.30794 -0.30721 -0.29485 -0.28549 -0.27104 -0.26844 -0.26395 -0.24130 -0.23179 -0.22084 0.00001 0.04311 0.07344 0.07917 0.08833 0.10751 0.11001 0.11438 0.12285 0.12307 0.12954 0.13561 0.13836 0.15668 0.15980 0.16774 0.17060 0.17372 0.17776 0.18688 0.19436 0.19639 0.19963 0.21992 0.22680 0.23278 0.23934 0.24145 0.25260 0.25788 0.26543 0.27137 0.28376 0.29236 0.29518 0.30624 0.32100 0.32390 0.33003 0.36059 0.36124 0.37153 0.38248 0.38952 0.39049 0.39246 0.40754 0.43023 0.43789 0.46015 0.47835 0.49096 0.49851 0.50438 0.51712 0.53359 0.54521 0.56552 0.58830 0.60483 0.62884 0.71719 0.73433 0.78012 0.79880 0.82648 0.83964 0.84435 0.87743 0.91652 0.92728 0.95555 0.95757 0.96427 0.98598 0.99913 1.01452 1.02658 1.04575 1.06589 1.07632 1.10324 1.13436 1.13696 1.14710 1.16399 1.18033 1.19305 1.21298 1.22885 1.28286 1.30134 1.31659 1.34064 1.36278 1.50339 1.64409 1.71906 22.35251 22.47600 22.53994 22.60407 22.64340 22.64862 22.66522 22.68276 22.69671 31.44286 41.51494 41.53304 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.294695 -0.283979 -0.618727 0.329363 -0.397881 -0.407480 -0.731301 -0.731354 -0.722365 -0.387790 -0.276506 0.290188 0.192227 0.192235 0.206258 0.206277 0.215335 0.208799 0.208787 0.208759 0.208730 0.215545 0.209315 0.209278 0.209762 0.209365 0.209406 0.224638 0.224611 0.334381 0.338819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.294695 -0.283979 0.054473 0.329363 -0.013420 0.005056 -0.098380 -0.098320 -0.094010 0.030981 0.172742 0.290188 0.00000 -1.61750738e-01 -1.01246425e+00 6.88905595e-04 1.43823045e+02 -1.66693859e+00 1.05202932e+02 1.71727552e-02 -3.57013888e-03 8.85734082e+01 -5.9197 -0.0006 -0.0001 0.0005 4.0163 14.8020 23.8605 32.7211 55.2081 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 23.5605 31.9260 55.1769 68.9389 98.9079 127.1116 152.6755 167.0538 189.9648 204.1516 247.0947 250.2874 268.2130 316.2128 344.3171 373.3328 397.2272 425.5328 469.3416 486.5461 511.4440 518.2319 619.5748 705.9961 736.8421 737.2050 782.3827 830.3515 895.4205 902.1880 924.1095 924.1789 933.7237 997.0267 1003.0576 1005.6806 1052.9519 1055.7064 1062.3805 1081.5520 1098.2255 1160.3206 1202.6477 1226.3852 1247.9704 1264.0223 1266.6418 1284.9642 1296.2258 1313.7400 1323.6800 1355.5491 1367.7921 1369.6327 1386.5594 1394.3560 1451.2631 1457.9919 1465.1454 1467.0756 1468.7108 1478.0937 1482.2349 1482.5898 1490.6723 1494.6196 1586.7021 1682.7236 2946.3618 2961.6053 2965.0077 2970.7601 2974.0214 2988.7493 2995.7043 3000.2568 3024.8029 3045.9580 3056.8060 3058.7418 3061.0581 3065.9145 3066.6184 3070.4962 3074.4290 3559.8056 3719.0078 5.3142 3.4612 4.1674 2.2801 2.2607 1.8402 4.0025 3.2887 4.9078 1.1013 1.0462 1.0574 3.1137 2.0656 2.5223 3.0829 2.0357 2.6773 2.6017 1.1761 2.9511 1.0549 5.9971 10.9292 2.8795 1.1801 1.1734 5.1493 1.3655 2.2183 1.6259 1.5966 1.2143 1.2895 3.7679 2.2643 2.3890 2.4328 2.7752 1.4103 2.7180 1.3088 1.9781 1.7057 1.9750 1.9979 1.3405 1.1461 2.1327 1.2835 1.6386 1.5286 1.2204 1.2120 1.6765 1.2256 1.0755 1.0517 1.0535 1.0462 1.0738 1.0913 1.0603 1.0596 1.0871 1.0663 1.2192 7.2855 1.0584 1.0346 1.0349 1.0406 1.0542 1.0596 1.0996 1.0567 1.1018 1.1051 1.1003 1.0997 1.0999 1.0989 1.0984 1.0981 1.1078 1.0444 1.1058 0.0017 0.0021 0.0075 0.0064 0.0130 0.0175 0.0550 0.0541 0.1043 0.0270 0.0376 0.0390 0.1320 0.1217 0.1762 0.2532 0.1893 0.2856 0.3377 0.1640 0.4548 0.1669 1.3564 3.2095 0.9211 0.3779 0.4232 2.0918 0.6451 1.0638 0.8180 0.8035 0.6238 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