Gaussian 09 GINC-KIMIK2022 CBGUSER 000252250 EM64L-G09RevD.01 8-Feb-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:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26612.inp" -scrdir="/scratch/" chk=000252250.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 000252250 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 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 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 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 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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 13 6 8 9 14 7 10 11 15 7 12 16 13 17 10 18 19 11 20 21 22 23 24 25 1.4184 1.4184 1.193 1.193 1.5502 1.5449 1.5436 1.1128 1.5502 1.5449 1.5436 1.1128 1.548 1.5203 1.1149 1.5203 1.1149 1.5424 1.1042 1.1055 1.5405 1.1055 1.1058 1.1055 1.1042 1.1058 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 6 8 8 9 7 7 7 10 10 11 4 4 4 7 7 12 5 5 5 6 6 13 4 4 4 10 10 18 4 4 4 11 11 20 5 5 5 8 8 22 5 5 5 9 9 24 1 1 2 1 1 3 1 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 13 13 13 13 8 9 14 9 14 14 10 11 15 11 15 15 7 12 16 12 16 16 6 13 17 13 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 2 6 6 3 7 7 111.3669 107.735 109.8417 109.5053 109.1169 110.4914 110.1133 107.735 109.8417 109.5053 109.1169 110.4913 110.1134 109.8971 112.1174 109.5269 105.1563 111.2231 108.8684 109.897 112.1176 109.5266 105.1562 111.2233 108.8684 110.0776 110.4279 109.5548 110.5708 110.2842 105.8449 110.1327 109.6416 110.5561 110.3415 110.6145 105.4605 110.0777 109.5546 110.428 110.2841 110.5709 105.8449 110.1327 110.5559 109.642 110.6144 110.3416 105.4604 118.3805 109.1448 132.4704 118.3811 109.1451 132.4695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 13 13 12 12 8 8 8 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 4 4 4 12 12 12 16 16 16 4 4 7 7 16 16 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 6 3 7 7 12 16 7 12 16 7 12 16 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 6 13 17 6 13 17 6 13 17 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 5 13 17 5 13 17 5 13 17 1 2 1 2 1 2 1 3 1 3 1 3 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 178.8737 -1.7867 -178.8726 1.7847 -60.0608 -176.6271 62.4077 58.686 -57.8802 -178.8455 179.7275 63.1612 -57.804 60.1784 -62.1884 -178.387 -59.0314 178.6018 62.4033 179.7659 57.3991 -58.7994 -58.8242 179.5781 63.7209 59.0682 -62.5294 -178.3866 -179.4992 58.9032 -56.954 60.0641 176.6304 -62.4044 -58.6828 57.8835 178.8487 -179.7243 -63.1581 57.8072 -60.1752 178.3903 62.1918 59.0346 -62.3999 -178.5984 -179.7626 58.8029 -57.3956 58.8275 -63.7175 -179.5746 -59.065 178.39 62.5329 179.5024 56.9575 -58.8997 -0.0027 -120.8585 121.4559 120.8529 -0.0029 -117.6885 -121.4616 117.6826 -0.003 120.4313 -60.3564 1.0453 -179.7424 -118.2242 60.9881 -120.4264 60.3577 -1.0404 179.7436 118.2293 -60.9867 -0.0027 120.9955 -122.2853 122.2796 -116.7222 -0.003 -121.0012 -0.003 116.7162 -0.0027 122.5078 -121.1835 121.1776 -116.3119 -0.0031 -122.5135 -0.003 116.3058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5069 LenP2D= 18318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.85D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00508 0.00524 0.00705 0.00924 0.01827 0.01982 0.02741 0.02919 0.02975 0.03318 0.03707 0.04140 0.04174 0.04293 0.04544 0.04598 0.04696 0.04811 0.04952 0.05289 0.05314 0.05499 0.06094 0.07190 0.07420 0.07751 0.07825 0.07838 0.07857 0.07966 0.08008 0.08578 0.08900 0.09918 0.11263 0.12673 0.16141 0.18581 0.21541 0.23538 0.23964 0.24778 0.24998 0.25837 0.26082 0.26403 0.27212 0.28133 0.28218 0.28852 0.29212 0.31966 0.32088 0.32218 0.32306 0.32437 0.33051 0.33065 0.33081 0.33082 0.33083 0.33159 0.33227 0.33414 0.40232 0.41651 0.92462 1.08428 RFO step: Lambda=-4.84316873D-06. 1 2 3 0.00084947 0.00000116 0.00000000 0.00001417 0.00001412 0.00001412 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.73562 2.73562 2.32928 2.32928 2.94863 2.93388 2.93159 2.08842 2.94864 2.93388 2.93157 2.08842 2.93764 2.88649 2.08976 2.88649 2.08976 2.96518 2.09117 2.08916 2.96024 2.08880 2.09017 2.08916 2.09117 2.09017 2.08880 1.92006 1.87357 1.92187 1.90344 1.90852 1.93184 1.92399 1.87360 1.92186 1.90344 1.90852 1.93184 1.92399 1.92148 1.96698 1.89647 1.84163 1.95899 1.87860 1.92149 1.96697 1.89647 1.84162 1.95900 1.87861 1.91833 1.91851 1.89881 1.93378 1.93181 1.86160 1.91952 1.89557 1.92226 1.93304 1.93778 1.85433 1.91833 1.89880 1.91851 1.93181 1.93379 1.86159 1.91950 1.92226 1.89558 1.93778 1.93304 1.85433 2.10986 1.91070 2.26254 2.10986 1.91071 2.26254 3.13940 0.00994 -3.13942 -0.00994 -1.05387 -3.10470 1.09802 1.02225 -1.02858 -3.10904 3.13553 1.08470 -0.99576 1.05190 -1.08100 -3.11351 -1.03279 3.11750 1.08498 3.12750 0.99460 -1.03791 -1.02105 -3.13903 1.12014 1.03358 -1.08440 -3.10842 -3.12198 1.04323 -0.98079 1.05386 3.10468 -1.09805 -1.02226 1.02855 3.10901 -3.13553 -1.08471 0.99575 -1.05180 3.11361 1.08111 1.03289 -1.08488 -3.11739 -3.12741 1.03801 -0.99450 1.02111 -1.12007 3.13909 -1.03354 3.10847 1.08444 3.12203 0.98085 -1.04317 -0.00001 -2.12706 2.11491 2.12705 0.00000 -2.04121 -2.11492 2.04121 0.00000 2.09150 -1.03658 -0.00592 -3.13399 -2.10087 1.05424 -2.09150 1.03659 0.00591 3.13401 2.10087 -1.05421 -0.00006 2.09781 -2.12388 2.12374 -2.06157 -0.00008 -2.09795 -0.00007 2.06142 -0.00004 2.13196 -2.09546 2.09536 -2.05582 -0.00005 -2.13205 -0.00005 2.05572 0.00046 0.00046 0.00107 0.00107 0.00027 0.00004 0.00005 -0.00008 0.00027 0.00004 0.00005 -0.00008 0.00001 -0.00022 -0.00007 -0.00022 -0.00007 0.00022 -0.00002 -0.00002 0.00025 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00023 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00007 -0.00002 0.00009 0.00002 -0.00001 0.00000 -0.00007 -0.00002 0.00009 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00016 0.00003 -0.00018 0.00016 0.00003 -0.00018 0.00003 -0.00004 -0.00003 0.00004 -0.00002 -0.00009 -0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00006 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00009 0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00005 0.00000 0.00004 -0.00003 0.00002 -0.00006 -0.00004 -0.00011 -0.00004 0.00003 -0.00002 0.00005 0.00004 0.00011 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00042 0.00042 0.00086 0.00086 0.00027 0.00036 0.00039 -0.00028 0.00027 0.00036 0.00039 -0.00028 -0.00053 0.00063 -0.00023 0.00063 -0.00023 0.00028 0.00016 0.00005 0.00023 0.00006 0.00008 0.00005 0.00016 0.00008 0.00006 -0.00118 0.00008 0.00020 -0.00029 0.00021 -0.00008 -0.00011 0.00008 0.00020 -0.00029 0.00021 -0.00008 -0.00011 -0.00005 0.00047 -0.00005 -0.00018 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0.00000 -0.00028 0.00008 -0.00008 -0.00036 0.00000 0.00028 0.00000 0.00036 0.00000 0.00004 0.00037 -0.00037 -0.00033 0.00000 -0.00004 0.00000 0.00033 0.00098 0.00098 0.00056 0.00056 0.00059 -0.00013 -0.00026 0.00004 0.00059 -0.00013 -0.00026 0.00004 0.00006 -0.00157 0.00001 -0.00157 0.00001 0.00071 -0.00024 -0.00013 0.00058 -0.00016 -0.00020 -0.00013 -0.00024 -0.00020 -0.00016 -0.00021 -0.00044 0.00011 -0.00018 0.00003 0.00026 0.00020 -0.00044 0.00011 -0.00018 0.00003 0.00026 0.00020 0.00010 -0.00060 -0.00071 0.00037 0.00120 -0.00031 0.00010 -0.00060 -0.00071 0.00037 0.00120 -0.00032 0.00007 -0.00016 0.00013 -0.00010 -0.00024 0.00030 0.00011 -0.00015 -0.00020 -0.00008 0.00004 0.00027 0.00007 0.00012 -0.00015 -0.00024 -0.00010 0.00030 0.00011 -0.00020 -0.00015 0.00004 -0.00008 0.00027 0.00047 -0.00028 -0.00019 0.00047 -0.00028 -0.00019 0.00257 0.00213 -0.00252 -0.00213 -0.00012 -0.00027 0.00097 -0.00028 -0.00043 0.00081 -0.00007 -0.00022 0.00102 0.00010 0.00028 -0.00006 0.00021 0.00038 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0.00298 0.00065 0.00309 0.00177 0.00421 0.00000 -0.00024 0.00029 -0.00029 -0.00053 0.00000 0.00023 0.00000 0.00052 0.00000 -0.00011 0.00053 -0.00053 -0.00064 0.00000 0.00011 0.00000 0.00064 2.73702 2.73702 2.33070 2.33070 2.94949 2.93410 2.93171 2.08818 2.94949 2.93410 2.93170 2.08818 2.93717 2.88554 2.08953 2.88555 2.08953 2.96616 2.09109 2.08908 2.96105 2.08870 2.09005 2.08908 2.09109 2.09005 2.08870 1.91866 1.87321 1.92218 1.90297 1.90876 1.93202 1.92408 1.87323 1.92217 1.90297 1.90876 1.93202 1.92408 1.92153 1.96684 1.89570 1.84182 1.96000 1.87832 1.92153 1.96684 1.89570 1.84181 1.96000 1.87831 1.91819 1.91843 1.89881 1.93363 1.93158 1.86221 1.91942 1.89527 1.92222 1.93289 1.93779 1.85492 1.91819 1.89880 1.91843 1.93158 1.93364 1.86221 1.91941 1.92222 1.89528 1.93779 1.93290 1.85492 2.11027 1.91121 2.26166 2.11026 1.91121 2.26166 -3.14047 0.01101 3.14051 -0.01101 -1.05423 -3.10524 1.09843 1.02214 -1.02887 -3.10838 3.13542 1.08441 -0.99510 1.05214 -1.08042 -3.11363 -1.03284 3.11778 1.08457 3.12706 0.99449 -1.03872 -1.02085 -3.13840 1.12025 1.03366 -1.08389 -3.10842 -3.12146 1.04418 -0.98035 1.05423 3.10523 -1.09845 -1.02215 1.02886 3.10836 -3.13542 -1.08441 0.99509 -1.05204 3.11374 1.08054 1.03294 -1.08446 -3.11766 -3.12697 1.03882 -0.99438 1.02091 -1.12018 3.13847 -1.03362 3.10847 1.08393 3.12151 0.98041 -1.04413 -0.00001 -2.12705 2.11464 2.12703 0.00000 -2.04150 -2.11465 2.04150 0.00000 2.09097 -1.03962 -0.00656 -3.13714 -2.10263 1.04997 -2.09096 1.03958 0.00656 3.13710 2.10264 -1.05000 -0.00007 2.09757 -2.12360 2.12345 -2.06210 -0.00008 -2.09772 -0.00008 2.06193 -0.00004 2.13184 -2.09493 2.09483 -2.05647 -0.00005 -2.13194 -0.00005 2.05636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001070 0.000138 0.006035 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.462064e-06 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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 12 13 6 8 9 14 7 10 11 15 7 12 16 13 17 10 18 19 11 20 21 22 23 24 25 1.4476 1.4476 1.2326 1.2326 1.5603 1.5525 1.5513 1.1051 1.5604 1.5525 1.5513 1.1051 1.5545 1.5275 1.1059 1.5275 1.1059 1.5691 1.1066 1.1055 1.5665 1.1053 1.1061 1.1055 1.1066 1.1061 1.1053 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 12 6 6 6 8 8 9 7 7 7 10 10 11 4 4 4 7 7 12 5 5 5 6 6 13 4 4 4 10 10 18 4 4 4 11 11 20 5 5 5 8 8 22 5 5 5 9 9 24 1 1 2 1 1 3 1 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 13 13 13 13 8 9 14 9 14 14 10 11 15 11 15 15 7 12 16 12 16 16 6 13 17 13 17 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 2 6 6 3 7 7 110.0115 107.3479 110.1152 109.059 109.3504 110.6863 110.2366 107.3492 110.1146 109.0588 109.3502 110.6861 110.2365 110.0928 112.6995 108.6596 105.5176 112.2421 107.6361 110.0932 112.6989 108.6595 105.5172 112.2425 107.6363 109.9121 109.9223 108.7936 110.7974 110.6846 106.6618 109.9802 108.6081 110.1374 110.755 111.0267 106.2455 109.9123 108.793 109.9225 110.6845 110.7978 106.6615 109.9793 110.1374 108.6088 111.0269 110.7552 106.2454 120.8862 109.4752 129.6342 120.8862 109.4754 129.6339 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 D93 D94 D95 D96 13 13 12 12 8 8 8 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 4 4 4 12 12 12 16 16 16 4 4 7 7 16 16 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 6 3 7 7 12 16 7 12 16 7 12 16 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 6 13 17 6 13 17 6 13 17 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 5 13 17 5 13 17 5 13 17 1 2 1 2 1 2 1 3 1 3 1 3 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 -180.1255 0.5695 180.1245 -0.5694 -60.3824 -177.8861 62.9122 58.5707 -58.933 -178.1347 179.6526 62.1488 -57.0529 60.2694 -61.9365 -178.391 -59.1746 178.6194 62.165 179.1924 56.9864 -59.468 -58.5018 -179.853 64.1792 59.2197 -62.1315 -178.0994 -178.8763 59.7725 -56.1953 60.3819 177.885 -62.9135 -58.5714 58.9317 178.1332 -179.6526 -62.1495 57.052 -60.2639 178.3969 61.943 59.1801 -62.1592 -178.6131 -179.1873 59.4734 -56.9804 58.5054 -64.1752 179.8567 -59.2172 178.1022 62.1341 178.8792 56.1987 -59.7695 -0.0005 -121.8715 121.1756 121.8712 0.0002 -116.9527 -121.1761 116.953 0.0 119.8341 -59.3914 -0.3391 -179.5647 -120.3712 60.4033 -119.8344 59.3924 0.3387 179.5655 120.3712 -60.402 -0.0037 120.1956 -121.6896 121.6815 -118.1192 -0.0045 -120.2036 -0.0043 118.1104 -0.0025 122.1521 -120.061 120.0555 -117.7899 -0.003 -122.1576 -0.003 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 168.10519999999997 AuxInfo=1/0/N:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245783 0.000000 2.245783 4.462878 0.000000 3.522433 3.170460 4.655037 0.000000 3.522392 4.654979 3.170463 2.603090 0.000000 2.395327 2.486756 3.618322 1.550164 2.536230 0.000000 2.395324 3.618322 2.486750 2.536230 1.550165 1.547950 0.000000 4.690631 4.613739 5.307531 1.544931 2.530162 2.499772 2.938751 0.000000 3.545387 3.585392 4.441962 1.543575 2.528379 2.531791 2.965586 2.516228 0.000000 4.690623 5.307534 4.613725 2.530162 1.544929 2.938786 2.499771 1.542363 2.950817 0.000000 3.545326 4.441815 3.585462 2.528379 1.543575 2.965551 2.531793 2.950852 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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 1.13245 0.85914 0.96323 0.87530 1.19908 1.01480 1.20484 0.37126 0.12071 0.44653 1.13247 0.85915 0.98062 0.82348 1.21591 1.14068 1.04936 0.35699 0.23286 0.33707 1.13247 0.85915 0.98062 0.82348 1.21587 1.14076 1.04933 0.35695 0.23295 0.33703 1.17433 0.81409 0.72230 0.59885 0.83607 0.91742 0.85833 0.02680 0.19132 -0.01349 1.17433 0.81409 0.72230 0.59885 0.83608 0.91742 0.85832 0.02680 0.19132 -0.01349 1.17426 0.81405 0.72165 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0.0069 -1327.2018 -888.2073 -377.2512 0.0219 41.4796 0.0457 0.0652 12.2287 0.0434 -401.1452 -270.1659 -192.2119 0.0274 12.1596 0.0051 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:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333855 0.000000 2.333853 4.621799 0.000000 3.565579 3.175521 4.714199 0.000000 3.565577 4.714202 3.175515 2.626633 0.000000 2.429650 2.500883 3.665943 1.560350 2.553017 0.000000 2.429652 3.665947 2.500883 2.553011 1.560350 1.554533 0.000000 4.738506 4.616987 5.344959 1.552542 2.555750 2.507933 2.954475 0.000000 3.596169 3.630670 4.519037 1.551331 2.553657 2.550738 2.990216 2.532410 0.000000 4.738520 5.344978 4.616995 2.555746 1.552542 2.954504 2.507955 1.569104 2.978406 0.000000 3.596138 4.519026 3.630631 2.553678 1.551323 2.990215 2.550722 2.978462 1.566494 2.532400 0.000000 1.447629 1.232603 3.532902 2.570470 3.582907 1.527464 2.453616 3.896375 3.031383 4.347817 3.592294 0.000000 1.447626 3.532900 1.232604 3.582901 2.570464 2.453612 1.527466 4.347796 3.592301 3.896387 3.031343 2.371820 0.000000 4.087242 2.996605 5.597594 1.105144 3.731638 2.186828 3.507241 2.200895 2.194086 3.526038 3.520006 2.829304 4.413195 0.000000 4.087238 5.597596 2.996598 3.731638 1.105144 3.507245 2.186827 3.526039 3.519989 2.200892 2.194078 4.413200 2.829298 4.836525 0.000000 3.150791 2.835404 4.369611 2.182142 3.323240 1.105853 2.222814 2.744147 3.501668 3.359083 4.001031 2.139995 3.201921 2.484794 4.212100 0.000000 3.150795 4.369620 2.835399 3.323235 2.182142 2.222820 1.105853 3.359042 4.001028 2.744185 3.501653 3.201927 2.140000 4.212101 2.484787 2.391718 0.000000 5.156835 4.829387 5.848642 2.192210 3.315294 2.752828 3.352423 1.106602 3.498694 2.218040 3.991226 4.191895 4.812199 2.522231 4.213193 2.524330 3.464733 0.000000 5.611326 5.307418 6.247451 2.176810 3.303262 3.473551 3.964711 1.105535 2.770704 2.215800 3.370242 4.726728 5.283566 2.520063 4.209202 3.742511 4.430269 1.774351 0.000000 4.680393 4.469429 5.553044 2.173190 3.300744 3.502948 3.990431 2.767222 1.105347 3.368146 2.214250 4.037953 4.677435 2.511193 4.203712 4.329810 4.936333 3.769391 2.545069 0.000000 3.210134 3.064506 4.505529 2.193510 3.318276 2.827433 3.415181 3.500058 1.106072 3.994209 2.218257 2.707070 3.595311 2.512332 4.210369 3.814813 4.494200 4.352250 3.771305 1.768965 0.000000 5.611301 6.247412 5.307419 3.303203 2.176802 3.964707 3.473565 2.215799 3.370095 1.105536 2.770637 5.283542 4.726721 4.209138 2.520086 4.430293 3.742568 2.946659 2.350104 3.463951 4.446208 0.000000 5.156926 5.848756 4.829435 3.315350 2.192213 3.352540 2.752914 2.218046 3.991211 1.106602 3.498685 4.812308 4.191968 4.213262 2.522194 3.464879 2.524443 2.354941 2.946616 4.443163 4.949786 1.774347 0.000000 3.210037 4.505452 3.064433 3.318260 2.193502 3.415126 2.827381 3.994237 2.218258 3.500051 1.106072 3.595238 2.706978 4.210345 2.512343 4.494147 3.814764 4.949756 4.446340 2.945442 2.360221 3.771264 4.352244 0.000000 4.680351 5.553041 4.469360 3.300802 2.173193 3.990454 3.502942 3.368272 2.214252 2.767245 1.105347 4.677435 4.037899 4.203769 2.511176 4.936369 4.329809 4.443267 3.464195 2.349907 2.945410 2.545030 3.769380 1.768963 0.000000 1.1914190 0.8562694 0.6335784 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5063 LenP2D= 18256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.62D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.843737638260 -612.935577643797 -0.091840005537 -613.029652746217 -0.094075102420 -612.325197828833 0.704454917384 -613.109556268583 -0.784358439751 -613.163463708199 -0.053907439615 -613.170823616994 -0.007359908795 -613.171502317070 -0.000678700075 -613.171517255388 -0.000014938319 -613.171245006182 0.000272249206 -613.171245188360 -0.000000182178 -613.171244915044 0.000000273316 -613.171245470561 -0.000000555517 -613.171245502602 -0.000000032041 -613.171245503091 -0.000000000488 -613.171245503213 -0.000000000123 -613.171245503219 -0.000000000006 -613.171245503 17 6.108466960758e+02 -3.148558765577e+03 1.065883965221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27848112e+00 4.33454516e-04 7.21555242e-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 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 0.010610841 -0.000005343 -0.007347161 0.019047308 -0.068186489 -0.011036363 0.019066609 0.068173807 -0.011065257 -0.003057398 -0.011177950 -0.000253058 -0.003052765 0.011176290 -0.000260100 -0.002627879 -0.004398539 0.007518500 -0.002626633 0.004401954 0.007518321 -0.004743812 -0.010214359 0.001790710 0.000399011 -0.010355935 -0.006040635 -0.004743174 0.010215768 0.001782495 0.000403856 0.010355701 -0.006044384 -0.017743825 0.045107626 0.014924770 -0.017761194 -0.045091223 0.014939011 0.000530052 0.004657537 0.000295263 0.000528840 -0.004658046 0.000297626 0.000610317 -0.000118767 -0.006248715 0.000610277 0.000115840 -0.006248329 0.001186724 -0.001643201 0.001366387 0.000989238 -0.001412565 -0.001153114 -0.000380194 -0.001527107 0.001820048 0.000478111 -0.001419734 0.000706313 0.000990421 0.001411347 -0.001153108 0.001186539 0.001644500 0.001365608 0.000478491 0.001420367 0.000705972 -0.000379762 0.001528519 0.001819202 0.068186489 0.014931451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.179507187692 -613.180737752749 -0.001230565057 -613.180319521774 0.000418230974 -613.180795546496 -0.000476024721 -613.180817065849 -0.000021519353 -613.180818326820 -0.000001260971 -613.180563628185 0.000254698635 -613.180564077954 -0.000000449769 -613.180564044133 0.000000033821 -613.180564088286 -0.000000044153 -613.180564095012 -0.000000006726 -613.180564095380 -0.000000000368 -613.180564095468 -0.000000000089 -613.180564095459 0.000000000009 -613.180564095 14 6.102662365680e+02 -3.129926991133e+03 1.056950448582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831864 -18.789318 -18.789317 -10.051111 -10.051091 -9.947598 -9.947527 -9.930969 -9.930946 -9.914028 -9.913965 -9.909340 -9.909275 -1.041601 -0.997932 -0.956527 -0.814059 -0.726264 -0.717484 -0.686802 -0.632060 -0.576916 -0.572061 -0.568229 -0.516389 -0.487226 -0.476017 -0.459722 -0.424667 -0.420289 -0.411430 -0.400832 -0.393763 -0.382445 -0.376763 -0.363320 -0.358984 -0.349453 -0.343450 -0.342030 -0.326501 -0.316438 -0.290159 -0.282709 -0.280216 -0.275149 -0.261160 -0.238184 -0.086186 -0.063966 0.038719 0.072707 0.079593 0.083395 0.085289 0.092896 0.103040 0.103207 0.110477 0.114665 0.125138 0.129524 0.146457 0.159554 0.170162 0.174750 0.181038 0.189135 0.190478 0.209233 0.219354 0.224332 0.246514 0.259668 0.264026 0.264860 0.271414 0.275761 0.287631 0.291537 0.298492 0.301789 0.313363 0.359548 0.361814 0.363347 0.371605 0.394798 0.409217 0.410920 0.413204 0.436237 0.448386 0.448850 0.451687 0.465586 0.468761 0.480020 0.495366 0.502464 0.514997 0.523994 0.557296 0.575699 0.585714 0.652762 0.693568 0.708387 0.716632 0.724781 0.781229 0.784275 0.815925 0.849783 0.869800 0.874652 0.883050 0.901925 0.925656 0.980109 0.991129 0.997051 1.012603 1.045123 1.048877 1.081956 1.085755 1.092844 1.129060 1.165980 1.195301 1.197267 1.227316 1.251060 1.280199 1.408120 1.500000 1.642647 1.645203 1.696229 1.729269 22.339900 22.454468 22.470076 22.584953 22.608528 22.609718 22.618209 22.649835 22.681874 22.703766 41.479219 41.518852 41.532578 29.114598 29.116323 29.116343 15.954625 15.956620 15.956750 15.954804 15.957301 15.959896 15.958798 15.957131 15.958553 15.956872 2.468945 2.698956 2.838677 1.338898 1.500967 1.480245 1.379351 1.898451 1.747266 1.452730 1.405753 1.410886 0.965709 1.495807 1.015017 2.086160 1.611015 1.597207 1.228769 1.773876 1.827143 1.702413 1.450878 1.182781 1.236690 1.283186 1.555154 1.925068 1.265946 2.455477 1.474580 1.378670 1.376793 2.214057 2.490985 2.235728 2.277715 1.937919 1.300497 1.702354 1.722171 1.297503 1.160617 1.179925 1.182978 1.353393 2.009335 1.194570 1.186910 1.407774 1.456798 1.627989 1.440668 1.738977 2.080685 1.255183 1.512936 1.429965 1.579093 1.578229 1.293930 1.968741 1.330912 1.809598 1.444842 1.419237 2.004237 1.248028 2.406098 1.376428 1.825340 1.621054 1.716056 1.627566 2.235216 2.416396 2.177848 2.428993 2.179774 2.186538 1.513591 2.237328 2.591553 2.031888 1.923256 3.179904 1.543078 2.799932 2.143306 1.650459 1.991030 1.929964 2.544861 2.435125 2.635907 1.966969 2.054977 2.306616 2.598132 2.689645 2.385922 2.508299 2.725466 2.581136 3.039255 2.831381 2.975138 3.078005 3.128074 2.976613 3.070738 2.971453 2.662717 3.172558 2.705500 3.181575 2.654763 2.777638 2.769741 2.893684 2.878125 2.833331 2.907110 3.020634 5.093915 3.209386 5.385490 5.181462 57.412456 57.407847 57.409904 57.412903 57.413610 57.399406 57.378459 57.389482 57.384708 57.381615 105.849201 105.840149 105.841725 6.102662365680D+02 PT756.800S Thu Feb 8 00:32:27 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 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 -0.187334 -0.128590 -0.128595 -0.126024 -0.126024 -0.249082 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.13252 0.85909 0.96633 0.88985 1.19290 0.99625 1.19608 0.37534 0.14376 0.44608 1.13256 0.85908 0.98381 0.84617 1.22387 1.09776 1.04873 0.37868 0.23552 0.35309 1.13256 0.85908 0.98381 0.84617 1.22383 1.09784 1.04870 0.37863 0.23561 0.35305 1.17435 0.81409 0.72310 0.60354 0.82990 0.91877 0.85541 0.03489 0.18426 -0.00597 1.17435 0.81409 0.72310 0.60353 0.82991 0.91877 0.85540 0.03488 0.18426 -0.00597 1.17428 0.81405 0.72301 0.60875 0.85937 0.86928 0.91680 0.04861 0.04689 0.17942 1.17428 0.81405 0.72301 0.60875 0.85935 0.86931 0.91678 0.04860 0.04700 0.17932 1.17430 0.81421 0.72196 0.63554 0.88429 0.85571 0.91218 0.14164 0.11733 0.21304 1.17428 0.81422 0.71995 0.64558 0.93142 0.85684 0.87105 0.24304 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8236 0.0012 1.7684 6.0862 -85.6512 -87.2667 -71.1816 0.0008 3.3871 0.0037 -4.2847 -5.9002 10.1849 0.0008 3.3871 0.0037 -13.4459 0.0221 8.2713 -25.0095 -0.0010 4.5800 8.3483 0.0013 4.3343 0.0085 -1340.8156 -931.1694 -382.2864 0.0262 37.1379 0.0506 0.0866 7.0360 0.0558 -410.1856 -273.2691 -197.6746 0.0338 9.2748 0.0063 0 -613.1805641 4.708E-9 2.931E-4 -3.1855787,-4.3866596,7.5722383,0.0005981,2.5181902,0.0027352 C01 [X(C10H12O3)] -2.2911889 0.0004834 0.6957494 @ 0.000550451 -0.000000901 -0.000209998 0.000325445 -0.001037650 -0.000019063 0.000325285 0.001037011 -0.000020481 -0.000197004 -0.000183624 -0.000179090 -0.000196845 0.000183531 -0.000178687 0.000494855 0.000152630 0.000233097 0.000493591 -0.000152846 0.000231899 -0.000084196 -0.000302932 0.000080289 0.000018543 -0.000265561 -0.000122834 -0.000084080 0.000302993 0.000080185 0.000018600 0.000265530 -0.000123099 -0.000845761 0.000690551 0.000151639 -0.000845199 -0.000688691 0.000154918 0.000036476 0.000084710 0.000018857 0.000036429 -0.000084746 0.000019146 -0.000064111 -0.000057076 -0.000103250 -0.000063529 0.000056892 -0.000103130 0.000028577 0.000018449 -0.000013684 0.000019290 0.000028530 -0.000018138 0.000006649 0.000015770 0.000048991 -0.000013907 0.000013228 0.000027521 0.000019291 -0.000028452 -0.000018138 0.000028471 -0.000018648 -0.000013623 -0.000013950 -0.000013069 0.000027572 0.000006631 -0.000015628 0.000049100 168.10519999999997 AuxInfo=1/0/N:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000252250 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27053.inp" -scrdir="/scratch/" chk=000252250-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 000252250 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 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 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 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 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| 0.001038 0.000289 0.007539 0.001779 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.541333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.5297310720 154 360 154 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333856 0.000000 2.333853 4.621800 0.000000 3.565580 3.175521 4.714200 0.000000 3.565576 4.714201 3.175515 2.626633 0.000000 2.429650 2.500883 3.665944 1.560351 2.553016 0.000000 2.429652 3.665947 2.500883 2.553012 1.560350 1.554533 0.000000 4.738506 4.616986 5.344960 1.552542 2.555750 2.507933 2.954475 0.000000 3.596168 3.630671 4.519037 1.551330 2.553656 2.550737 2.990215 2.532410 0.000000 4.738520 5.344978 4.616995 2.555746 1.552542 2.954504 2.507955 1.569105 2.978405 0.000000 3.596138 4.519027 3.630632 2.553678 1.551323 2.990215 2.550722 2.978462 1.566493 2.532400 0.000000 1.447630 1.232603 3.532902 2.570471 3.582906 1.527464 2.453616 3.896375 3.031383 4.347817 3.592294 0.000000 1.447625 3.532900 1.232604 3.582902 2.570463 2.453611 1.527466 4.347796 3.592301 3.896387 3.031343 2.371820 0.000000 4.087242 2.996605 5.597595 1.105144 3.731637 2.186828 3.507242 2.200894 2.194087 3.526038 3.520006 2.829303 4.413195 0.000000 4.087238 5.597596 2.996598 3.731638 1.105144 3.507244 2.186826 3.526039 3.519988 2.200892 2.194078 4.413199 2.829297 4.836525 0.000000 3.150791 2.835403 4.369611 2.182142 3.323240 1.105853 2.222814 2.744147 3.501667 3.359084 4.001031 2.139995 3.201920 2.484795 4.212099 0.000000 3.150794 4.369620 2.835398 3.323236 2.182141 2.222819 1.105853 3.359043 4.001028 2.744185 3.501653 3.201927 2.139999 4.212101 2.484786 2.391718 0.000000 5.156835 4.829387 5.848642 2.192210 3.315293 2.752827 3.352423 1.106602 3.498693 2.218040 3.991226 4.191894 4.812198 2.522231 4.213193 2.524330 3.464733 0.000000 5.611326 5.307418 6.247451 2.176810 3.303262 3.473551 3.964712 1.105535 2.770704 2.215800 3.370242 4.726728 5.283566 2.520063 4.209202 3.742512 4.430270 1.774351 0.000000 4.680393 4.469430 5.553045 2.173189 3.300743 3.502948 3.990431 2.767222 1.105347 3.368145 2.214249 4.037952 4.677435 2.511193 4.203711 4.329810 4.936333 3.769391 2.545069 0.000000 3.210134 3.064507 4.505530 2.193509 3.318276 2.827433 3.415181 3.500058 1.106072 3.994209 2.218257 2.707069 3.595311 2.512331 4.210370 3.814813 4.494200 4.352250 3.771304 1.768965 0.000000 5.611301 6.247413 5.307420 3.303203 2.176803 3.964707 3.473565 2.215800 3.370095 1.105536 2.770637 5.283542 4.726721 4.209138 2.520085 4.430293 3.742569 2.946659 2.350104 3.463951 4.446208 0.000000 5.156926 5.848756 4.829435 3.315351 2.192214 3.352540 2.752915 2.218047 3.991211 1.106602 3.498685 4.812309 4.191968 4.213263 2.522194 3.464880 2.524444 2.354941 2.946616 4.443163 4.949787 1.774347 0.000000 3.210037 4.505452 3.064434 3.318261 2.193503 3.415126 2.827381 3.994237 2.218259 3.500051 1.106072 3.595238 2.706978 4.210346 2.512343 4.494147 3.814764 4.949756 4.446340 2.945443 2.360222 3.771265 4.352244 0.000000 4.680350 5.553042 4.469360 3.300802 2.173193 3.990454 3.502942 3.368272 2.214251 2.767245 1.105347 4.677435 4.037898 4.203769 2.511176 4.936369 4.329809 4.443267 3.464195 2.349906 2.945410 2.545031 3.769380 1.768964 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:8,10,9,11,4,5,6,7,12,13,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:25OO1O1CCCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5s8;s5s9;s1s2s6;s1s3s7;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1914189 0.8562695 0.6335784 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= 5253 NPrTT= 26874 LenC2= 5063 LenP2D= 18256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.62D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.850494154810 -612.926374578767 -0.075880423957 -613.000811426279 -0.074436847512 -612.344071333762 0.656740092517 -613.136294599743 -0.792223265981 -613.154499385208 -0.018204785466 -613.179661830830 -0.025162445622 -613.180764210865 -0.001102380035 -613.180809661680 -0.000045450815 -613.180810452684 -0.000000791004 -613.180562948809 0.000247503875 -613.180563281193 -0.000000332384 -613.180563060786 0.000000220407 -613.180563429797 -0.000000369011 -613.180563434037 -0.000000004240 -613.180563434555 -0.000000000518 -613.180563434595 -0.000000000040 -613.180563434609 -0.000000000015 -613.180563435 18 6.102662259456e+02 -3.129926909392e+03 1.056950388940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097357. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 1.66D+02 8.36D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 9.93D+01 2.61D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.62D-01 1.28D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.52D-04 1.40D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.26D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 2.59D-12 1.82D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 9.04D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.525 0.000 115.229 -3.392 0.000 85.546 171.475 0.000 229.210 -9.190 -0.001 142.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187S Thu Feb 8 00:37:30 2018 -18.83187 -18.78932 -18.78932 -10.05111 -10.05109 -9.94760 -9.94753 -9.93097 -9.93095 -9.91403 -9.91396 -9.90934 -9.90927 -1.04160 -0.99793 -0.95653 -0.81406 -0.72626 -0.71748 -0.68680 -0.63206 -0.57692 -0.57206 -0.56823 -0.51639 -0.48723 -0.47602 -0.45972 -0.42467 -0.42029 -0.41143 -0.40083 -0.39376 -0.38245 -0.37676 -0.36332 -0.35898 -0.34946 -0.34345 -0.34203 -0.32650 -0.31644 -0.29016 -0.28271 -0.28022 -0.27515 -0.26116 -0.23818 -0.08619 -0.06396 0.03872 0.07271 0.07959 0.08339 0.08529 0.09290 0.10304 0.10321 0.11048 0.11466 0.12514 0.12952 0.14645 0.15955 0.17016 0.17475 0.18104 0.18913 0.19048 0.20923 0.21935 0.22433 0.24651 0.25967 0.26403 0.26486 0.27141 0.27579 0.28763 0.29154 0.29850 0.30179 0.31336 0.35955 0.36182 0.36336 0.37160 0.39480 0.40922 0.41091 0.41320 0.43624 0.44838 0.44886 0.45168 0.46558 0.46876 0.48002 0.49536 0.50246 0.51499 0.52399 0.55730 0.57569 0.58571 0.65277 0.69356 0.70839 0.71663 0.72478 0.78123 0.78427 0.81592 0.84978 0.86980 0.87466 0.88305 0.90192 0.92565 0.98011 0.99114 0.99705 1.01260 1.04512 1.04888 1.08196 1.08575 1.09285 1.12906 1.16598 1.19530 1.19727 1.22732 1.25106 1.28020 1.40812 1.50000 1.64265 1.64520 1.69624 1.72927 22.33990 22.45447 22.47008 22.58495 22.60853 22.60972 22.61821 22.64983 22.68187 22.70377 41.47922 41.51885 41.53258 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 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 -0.198215 -0.159269 -0.159271 -0.132346 -0.132345 -0.240490 -0.240489 -0.470201 -0.479572 -0.470196 -0.479593 0.137716 0.137717 0.249786 0.249786 0.281438 0.281439 0.222861 0.223688 0.216287 0.249213 0.223688 0.222862 0.249217 0.216290 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 -0.198215 -0.159269 -0.159271 0.117439 0.117442 0.040948 0.040950 -0.023652 -0.014073 -0.023647 -0.014085 0.137716 0.137717 0.00000 2.30640224e+00 -2.10424525e-05 -6.43437200e-01 1.07524923e+02 5.89495403e-05 1.15229009e+02 -3.39241471e+00 -7.45402659e-05 8.55463821e+01 -10.9897 -0.0003 -0.0003 0.0005 9.0384 13.3749 32.5672 128.8925 146.8097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5232 128.8925 146.6992 150.0421 212.0223 258.4618 302.5577 371.5207 408.5790 424.1253 507.5957 546.7651 565.5016 582.1138 617.8230 672.6162 725.7708 765.8518 796.3983 807.5105 816.4489 829.3616 836.8569 870.5703 911.0168 919.7028 954.0576 972.6614 1049.6579 1056.7697 1064.4735 1067.8579 1090.9570 1108.3582 1114.4718 1130.7457 1157.2381 1202.5831 1212.1928 1227.6166 1231.3274 1257.1310 1264.5118 1279.8232 1300.2951 1314.3475 1314.9777 1324.5122 1333.5673 1342.1135 1361.6049 1464.0651 1477.5611 1478.7632 1498.6424 1697.2700 1766.2956 2982.6881 2989.5188 2998.5135 3002.9394 3009.0845 3024.2099 3033.6994 3035.1217 3037.9610 3043.0180 3058.2954 3064.6750 3.6512 15.9246 2.8668 5.1499 2.8076 1.9441 4.5165 2.8834 5.2195 3.9586 4.8431 4.5939 7.9846 10.1299 6.2918 6.1891 6.4954 2.3991 2.4586 1.8048 10.3319 2.6544 1.8201 2.5201 2.7394 2.2173 2.1994 3.7733 2.0537 2.3367 2.0362 2.2357 1.8963 1.6838 2.5159 1.5876 1.0364 1.4007 1.4761 1.1771 1.1749 1.6697 1.5780 1.3712 1.8561 1.6669 1.3623 1.3811 1.5378 1.4198 1.4175 1.0759 1.0867 1.0754 1.0872 12.9734 12.8436 1.0601 1.0599 1.0629 1.0632 1.0837 1.0845 1.1027 1.0883 1.1010 1.0878 1.1037 1.1028 0.0018 0.1559 0.0363 0.0683 0.0744 0.0765 0.2436 0.2345 0.5134 0.4195 0.7352 0.8092 1.5044 2.0224 1.4150 1.6497 2.0158 0.8291 0.9188 0.6934 4.0578 1.0757 0.7510 1.1253 1.3396 1.1050 1.1795 2.1033 1.3332 1.5375 1.3594 1.5021 1.3298 1.2187 1.8411 1.1960 0.8177 1.1935 1.2779 1.0452 1.0495 1.5547 1.4866 1.3232 1.8490 1.6966 1.3879 1.4276 1.6113 1.5068 1.5484 1.3587 1.3978 1.3855 1.4387 22.0194 23.6082 5.5566 5.5810 5.6309 5.6487 5.7811 5.8437 5.9796 5.9066 5.9870 5.9347 6.0819 6.1027 0.2713 2.0830 0.3557 5.4225 2.2518 0.0365 3.7709 3.5703 4.5114 0.4432 9.4101 15.6203 3.0613 1.6631 0.9656 3.0961 23.1869 1.0186 2.1710 0.9740 293.9939 0.0095 15.6414 5.3349 4.1734 32.4671 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