Gaussian 09 GINC-KIMIK2028 CBGUSER 000182280 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,6,7,17,16,15,14,12,5,13,4,11,9,10,8,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1;s3s9;;s9;s10s11;s11s12;s11;s15;s3;s16;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22204.inp" -scrdir="/scratch/" chk=000182280.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 000182280 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 8 9 8 10 17 5 6 7 19 8 20 21 22 23 24 25 26 27 10 12 13 13 14 15 14 28 29 30 16 31 18 32 33 34 35 36 37 38 1.3962 1.4028 1.2013 1.3735 1.4486 1.5485 1.5292 1.5305 1.1287 1.5013 1.1104 1.1105 1.0957 1.0962 1.0983 1.0969 1.0963 1.0952 1.4126 1.398 1.4055 1.4012 1.4077 1.4715 1.3939 1.0921 1.0891 1.088 1.3392 1.0923 1.4897 1.0927 1.0948 1.1022 1.0958 1.0982 1.1 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 10 5 5 5 6 6 7 4 4 4 8 8 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 1 1 10 3 3 9 13 13 14 9 9 14 10 10 11 11 11 12 11 11 16 15 15 18 3 3 3 33 33 34 16 16 16 36 36 37 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 17 6 7 19 7 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 5 5 10 12 12 9 13 13 14 15 15 14 28 28 11 29 29 12 30 30 16 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.8751 118.3568 110.8858 109.8164 107.5616 111.1423 108.6988 108.6324 110.6029 110.0432 110.4584 110.2345 109.1202 106.2893 111.3944 112.0298 111.8608 107.2203 107.2348 106.8063 111.0253 111.8819 111.9587 106.9048 107.2963 107.505 123.0283 106.873 130.0956 117.1477 122.1956 120.6006 128.0573 112.6063 119.3354 119.8715 119.0664 121.0603 119.6412 119.6763 120.6704 120.0615 118.716 121.2222 120.4898 119.8786 119.6257 123.5128 114.7813 121.7023 123.5462 121.6594 114.7926 110.3557 110.1635 101.7892 110.7039 111.8431 111.6688 113.2015 110.9741 110.9947 107.1011 107.089 107.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 17 17 10 10 10 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 4 4 20 20 21 21 1 1 12 12 1 1 10 10 3 3 9 9 14 14 15 15 13 13 15 15 13 13 14 14 9 9 28 28 11 11 31 31 15 15 15 32 32 32 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 8 8 9 9 10 10 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 2 5 10 12 9 13 33 34 35 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 3 13 3 13 14 28 14 28 11 29 11 29 10 29 10 29 12 30 12 30 16 31 16 31 11 30 11 30 18 32 18 32 36 37 38 36 37 38 8.4975 -172.081 138.7322 -43.9782 10.1236 -170.2405 54.0421 -68.5019 172.9129 67.4798 -170.4833 -53.4331 -169.3004 -47.2635 69.7867 -51.2499 70.787 -172.1627 -175.4506 64.4483 -55.4469 62.0969 -58.0042 -177.8993 -57.41 -177.5111 62.5937 179.9489 -60.7049 60.0542 -56.9822 62.364 -176.877 62.5644 -178.0894 -57.3303 82.4223 -98.2117 -39.5023 139.8637 -155.8732 23.4928 -3.1653 177.2202 179.4994 -0.1151 -177.1212 4.1374 0.0767 -178.6647 -179.5803 0.6176 0.0909 -179.7112 -0.0296 179.7674 179.4883 -0.7146 -0.0095 179.1014 -179.5177 -0.4068 137.7196 -41.5974 -42.7684 137.9146 -0.0139 -179.1271 178.7146 -0.3985 -179.6624 -0.1905 -0.3913 179.0807 -1.1517 119.3092 -121.6117 179.3434 -60.1958 58.8834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9511 LenP2D= 30255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.86D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00179 0.00218 0.00275 0.00344 0.00380 0.00508 0.00680 0.00997 0.01737 0.01781 0.01892 0.01954 0.02037 0.02073 0.02096 0.02124 0.02134 0.02387 0.02627 0.02797 0.02883 0.03647 0.04151 0.04467 0.04756 0.04983 0.05357 0.05458 0.05464 0.05580 0.05662 0.07152 0.07323 0.09513 0.10150 0.10819 0.13003 0.14918 0.15639 0.15762 0.15902 0.15959 0.15983 0.15995 0.16005 0.16016 0.16019 0.16030 0.16044 0.16083 0.16152 0.16201 0.16395 0.16717 0.16832 0.16872 0.20875 0.21325 0.22384 0.22599 0.23551 0.24038 0.24545 0.24759 0.24976 0.26067 0.26516 0.28066 0.29428 0.30207 0.30789 0.31430 0.32441 0.32639 0.32947 0.33572 0.33691 0.33745 0.33882 0.33914 0.33991 0.34097 0.34114 0.34153 0.34199 0.34241 0.34340 0.34484 0.34508 0.34547 0.34852 0.34991 0.35565 0.36200 0.38409 0.39328 0.42138 0.42921 0.44047 0.45377 0.46124 0.46216 0.48617 0.54842 0.59349 0.66055 0.95776 RFO step: Lambda=-2.03358815D-08. 1 2 3 0.00252867 0.00000267 0.00000000 0.00000159 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.70098 2.70066 2.35079 2.66330 2.79328 2.95320 2.92065 2.92157 2.09406 2.86110 2.08981 2.08687 2.08864 2.09140 2.08747 2.08882 2.09191 2.09044 2.68351 2.66766 2.66570 2.68486 2.69263 2.79230 2.65696 2.06541 2.07058 2.06827 2.57723 2.07971 2.85234 2.07903 2.09252 2.08541 2.08007 2.08678 2.09406 2.09395 2.10624 2.02911 1.94591 1.90855 1.87630 1.94139 1.89347 1.89638 1.97171 1.90218 1.91104 1.90009 1.87856 1.89903 1.92778 1.93378 1.95224 1.88424 1.88153 1.88187 1.93071 1.93454 1.94867 1.87900 1.88425 1.88422 2.15492 1.90388 2.22426 2.05287 2.13227 2.09730 2.15172 2.05356 2.07586 2.05681 2.06992 2.15644 2.09768 2.08372 2.10157 2.12746 2.05059 2.10510 2.11098 2.09891 2.07328 2.21960 2.00984 2.05374 2.17443 2.08769 2.02107 1.92419 1.94119 1.83469 1.91793 1.91640 1.92801 1.94825 1.94064 1.93961 1.88662 1.88625 1.85899 0.02964 -3.09566 2.29263 -0.89038 1.09956 -2.11149 1.06858 -1.06345 3.13285 1.03634 -3.13239 -1.05699 -3.09269 -0.97823 1.09716 -1.03686 1.07760 -3.13019 3.13203 1.04492 -1.05538 0.99665 -1.09046 3.09242 -1.08824 3.10784 1.00753 3.11391 -1.08633 1.01508 -1.01244 1.07050 -3.11128 1.07071 -3.12953 -1.02812 1.24102 -1.88345 -0.87462 2.28409 -2.93029 0.22842 -0.08988 3.12201 3.09226 0.02096 -3.11892 0.04486 -0.01976 -3.13917 -3.07936 0.05391 -0.00410 3.12917 -0.01363 3.13654 3.13379 0.00077 0.01497 -3.13267 -3.13276 0.00278 -3.13871 -0.00046 0.00906 -3.13588 0.00144 -3.13419 3.12062 -0.01501 3.13828 0.00044 0.00010 -3.13774 0.00278 2.11114 -2.10441 3.14075 -1.03407 1.03356 0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00021 0.00002 -0.00003 -0.00005 -0.00007 0.00008 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-0.00016 -0.00017 -0.00012 -0.00016 -0.00018 0.00000 0.00013 0.00010 0.00001 0.00014 0.00011 0.00006 0.00019 0.00016 -0.00032 -0.00037 -0.00032 -0.00031 -0.00036 -0.00031 -0.00032 -0.00037 -0.00032 0.00107 0.00133 0.00122 0.00148 0.00100 0.00126 -0.00041 -0.00026 -0.00036 -0.00021 0.00021 0.00017 0.00017 0.00013 0.00021 0.00019 0.00007 0.00004 0.00011 0.00014 0.00003 0.00006 -0.00015 -0.00030 -0.00007 -0.00022 -0.00106 -0.00090 -0.00115 -0.00099 0.00001 0.00017 0.00005 0.00020 -0.00011 -0.00014 -0.00027 -0.00030 0.00085 0.00090 0.00089 0.00087 0.00093 0.00092 2.70125 2.70068 2.35076 2.66324 2.79318 2.95330 2.92068 2.92158 2.09405 2.86102 2.08978 2.08687 2.08865 2.09141 2.08744 2.08883 2.09190 2.09045 2.68353 2.66761 2.66572 2.68487 2.69266 2.79232 2.65695 2.06545 2.07059 2.06827 2.57726 2.07971 2.85235 2.07902 2.09253 2.08541 2.08009 2.08678 2.09404 2.09398 2.10580 2.02921 1.94597 1.90857 1.87629 1.94128 1.89352 1.89637 1.97163 1.90207 1.91094 1.90016 1.87871 1.89912 1.92773 1.93368 1.95228 1.88421 1.88162 1.88192 1.93064 1.93450 1.94869 1.87901 1.88428 1.88427 2.15476 1.90390 2.22439 2.05318 2.13194 2.09732 2.15165 2.05365 2.07583 2.05682 2.06992 2.15644 2.09771 2.08368 2.10158 2.12747 2.05059 2.10510 2.11095 2.09893 2.07329 2.21963 2.00985 2.05370 2.17443 2.08767 2.02108 1.92419 1.94120 1.83476 1.91792 1.91634 1.92800 1.94823 1.94066 1.93961 1.88667 1.88622 1.85898 0.02863 -3.09642 2.28960 -0.89344 1.09970 -2.11150 1.06921 -1.06282 3.13346 1.03631 -3.13246 -1.05709 -3.09280 -0.97839 1.09699 -1.03698 1.07744 -3.13037 3.13203 1.04505 -1.05528 0.99666 -1.09032 3.09253 -1.08818 3.10802 1.00770 3.11359 -1.08670 1.01475 -1.01275 1.07014 -3.11159 1.07039 -3.12990 -1.02844 1.24209 -1.88212 -0.87341 2.28557 -2.92930 0.22968 -0.09029 3.12175 3.09190 0.02075 -3.11871 0.04504 -0.01959 -3.13903 -3.07914 0.05410 -0.00404 3.12921 -0.01352 3.13668 3.13382 0.00083 0.01482 -3.13298 -3.13282 0.00256 -3.13978 -0.00137 0.00791 -3.13686 0.00145 -3.13402 3.12066 -0.01481 3.13817 0.00030 -0.00017 -3.13804 0.00362 2.11204 -2.10351 -3.14157 -1.03314 1.03449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.009456 0.002528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 8 9 8 10 17 5 6 7 19 8 20 21 22 23 24 25 26 27 10 12 13 13 14 15 14 28 29 30 16 31 18 32 33 34 35 36 37 38 1.4293 1.4291 1.244 1.4094 1.4781 1.5628 1.5455 1.546 1.1081 1.514 1.1059 1.1043 1.1053 1.1067 1.1046 1.1054 1.107 1.1062 1.4201 1.4117 1.4106 1.4208 1.4249 1.4776 1.406 1.093 1.0957 1.0945 1.3638 1.1005 1.5094 1.1002 1.1073 1.1036 1.1007 1.1043 1.1081 1.1081 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 8 10 5 5 5 6 6 7 4 4 4 8 8 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 2 1 1 10 3 3 9 13 13 14 9 9 14 10 10 11 11 11 12 11 11 16 15 15 18 3 3 3 33 33 34 16 16 16 36 36 37 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 17 6 7 19 7 19 19 8 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 2 5 5 10 12 12 9 13 13 14 15 15 14 28 28 11 29 29 12 30 30 16 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 120.6784 116.2594 111.4926 109.3521 107.5038 111.2332 108.488 108.6545 112.9704 108.9867 109.4947 108.8674 107.6335 108.8062 110.4536 110.7976 111.855 107.9592 107.8037 107.8232 110.6214 110.8409 111.6508 107.6586 107.9597 107.9581 123.4677 109.0841 127.4407 117.6208 122.1698 120.1667 123.2846 117.6606 118.9379 117.8467 118.5977 123.5548 120.1882 119.3882 120.4113 121.8948 117.4903 120.6132 120.9501 120.2588 118.7902 127.1736 115.1556 117.6706 124.5854 119.6157 115.7985 110.2477 111.2218 105.1202 109.8896 109.8014 110.4668 111.6264 111.1907 111.1315 108.0953 108.0741 106.5123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 8 8 17 17 10 10 10 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 4 4 20 20 21 21 1 1 12 12 1 1 10 10 3 3 9 9 14 14 15 15 13 13 15 15 13 13 14 14 9 9 28 28 11 11 31 31 15 15 15 32 32 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 8 8 9 9 10 10 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 2 5 10 12 9 13 33 34 35 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 3 13 3 13 14 28 14 28 11 29 11 29 10 29 10 29 12 30 12 30 16 31 16 31 11 30 11 30 18 32 18 32 36 37 38 36 37 1.6982 -177.3681 131.3579 -51.0148 63.0001 -120.9793 61.2251 -60.9314 179.4993 59.3778 -179.4725 -60.5613 -177.198 -56.0483 62.8629 -59.4076 61.742 -179.3467 179.4523 59.8696 -60.469 57.104 -62.4788 177.1827 -62.3513 178.066 57.7274 178.4138 -62.2422 58.1596 -58.0087 61.3353 -178.263 61.3473 -179.3087 -58.9069 71.105 -107.914 -50.1122 130.8687 -167.8934 13.0876 -5.1497 178.8778 177.1732 1.2007 -178.7008 2.5706 -1.1324 -179.861 -176.4342 3.089 -0.2351 179.2881 -0.7808 179.7106 179.5529 0.0443 0.8577 -179.4889 -179.4938 0.1595 -179.835 -0.0265 0.519 -179.6725 0.0825 -179.5758 178.7981 -0.8603 179.8101 0.0251 0.0059 -179.7792 0.159 120.9596 -120.5736 -180.0485 -59.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,6,7,17,16,15,14,12,5,13,4,11,9,10,8,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1;s3s9;;s9;s10s11;s11s12;s11;s15;s3;s16;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284882 0.000000 2.904871 4.807687 0.000000 3.063410 3.358182 4.652548 0.000000 2.328039 2.453545 4.759777 1.548482 0.000000 3.929123 3.410331 5.439816 1.529229 2.534707 0.000000 4.286665 4.750337 5.649417 1.530453 2.519305 2.523714 0.000000 1.396168 1.201283 4.112501 2.507507 1.501250 3.058200 3.842016 0.000000 1.402779 2.782563 2.504819 4.275479 3.667609 4.900258 5.583440 2.434577 0.000000 2.402397 4.042260 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8.468785 8.624942 10.636964 11.590336 6.331624 13.056154 3.099797 3.100126 2.605370 3.147580 2.650562 3.849069 1.785946 0.000000 4.490239 5.240204 6.002516 2.208142 2.782538 3.523252 1.106216 4.190184 5.894848 6.485319 8.705086 6.908106 7.894805 8.242744 10.162771 11.181378 5.281174 12.638251 2.524711 2.511752 3.148131 3.798809 3.851408 4.386293 1.788744 1.790046 0.000000 2.721550 2.636919 4.652398 5.417845 4.259909 5.837367 6.720551 2.908060 2.168332 3.440464 3.454299 1.092968 3.905028 2.174212 4.727916 5.177695 5.196309 6.675626 5.358990 4.394402 4.684752 6.799889 6.168132 5.220808 7.572107 7.053471 6.796523 0.000000 4.584711 5.938341 2.586159 6.909421 6.851964 7.023228 8.297171 5.708253 3.418060 2.148802 2.191953 3.907479 1.095703 3.441658 2.709293 4.072945 3.683460 5.071613 6.145337 7.079492 7.757590 7.361337 7.903432 6.184648 8.583137 9.102265 8.476189 5.000262 0.000000 4.641348 4.738258 5.333782 7.532463 6.590772 7.751712 8.942680 5.142172 3.425631 3.926716 2.190860 2.157998 3.437567 1.094483 2.807738 2.822333 6.186547 4.272160 7.285962 6.761094 7.079276 8.591142 8.176665 6.923831 9.679855 9.367022 9.054825 2.486468 4.362208 0.000000 6.261143 7.153805 4.889668 8.900143 8.577091 8.942782 10.352458 7.233482 4.869307 4.047440 2.185646 4.648929 2.637494 3.498201 1.100534 2.113095 5.948959 2.744783 8.263142 8.804980 9.358381 9.398788 9.688566 8.005230 10.747796 11.059060 10.528285 5.623108 2.384297 3.883869 0.000000 6.569095 6.755264 6.539181 9.456163 8.652918 9.557513 10.911665 7.183079 5.212668 5.233868 2.809023 4.175416 4.205212 2.807416 2.133852 1.100174 7.514617 2.221275 9.106357 8.846647 9.180403 10.296233 10.038001 8.635400 11.564680 11.393771 11.049864 4.655919 4.724784 2.173980 3.094942 0.000000 3.624824 5.911589 2.131650 5.283615 5.432397 6.077891 6.223077 4.994753 3.503395 2.754521 4.683491 4.644037 3.520667 5.129507 5.744741 6.983655 1.107313 8.155700 4.266330 5.210963 6.529170 6.321599 7.087006 5.761988 6.452328 7.222117 6.028086 5.421784 3.594364 6.150757 5.696036 7.324254 0.000000 2.346615 4.599030 2.140944 3.501845 3.698471 4.443850 4.453971 3.519127 2.915838 2.765513 5.110267 4.238513 4.044901 5.160568 6.432693 7.614952 1.103552 8.949976 2.518192 3.523344 4.802589 4.783744 5.412418 4.290436 4.784904 5.426390 4.312719 4.776505 4.446827 6.179487 6.597175 7.760814 1.809812 0.000000 3.869415 5.921206 2.060411 4.475333 5.130620 5.063015 5.319683 4.961710 4.105471 3.334524 5.650826 5.469135 4.317100 6.109736 6.756210 8.068085 1.100726 9.240768 3.377482 5.126457 6.203456 5.033919 6.151225 4.859201 5.283868 6.373385 5.319686 6.205073 4.272164 7.192469 6.625795 8.440256 1.806526 1.810775 0.000000 8.442663 9.041602 7.311750 11.176780 10.721775 11.165348 12.652202 9.302178 7.016216 6.392330 4.169827 6.464755 5.001418 5.103528 2.692247 2.174003 8.346902 1.104274 10.607546 10.946890 11.413340 11.668475 11.824318 10.183016 13.097958 13.298272 12.827363 7.257335 4.803663 4.983731 2.426945 3.131362 8.016014 8.961549 9.036751 0.000000 8.734275 9.229118 8.110023 11.651423 10.972211 11.776394 13.096657 9.539201 7.329245 6.997682 4.589253 6.501063 5.715237 5.110028 3.275077 2.171502 9.017838 1.108128 11.155120 11.096331 11.597590 12.408496 12.360554 10.837031 13.666959 13.682043 13.183365 7.098483 5.795169 4.665327 3.522765 2.590021 8.611524 9.477057 9.846657 1.790953 0.000000 8.727329 8.876700 8.084559 11.459025 10.847839 11.353289 12.967642 9.358293 7.318469 6.989549 4.585335 6.496509 5.709778 5.109826 3.272311 2.170718 9.211232 1.108073 11.046928 11.145949 11.392620 11.958972 11.867204 10.337683 13.502489 13.486528 13.201206 7.091239 5.788959 4.670577 3.518697 2.588919 9.004828 9.674322 9.980768 1.790668 1.775882 0.000000 0.9675842 0.1701530 0.1541186 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9442 LenP2D= 29907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.751589340271 -807.763899102710 -0.012309762438 -808.004987842463 -0.241088739753 -807.325704341820 0.679283500643 -808.102396585904 -0.776692244084 -808.161743435823 -0.059346849919 -808.165463003935 -0.003719568112 -808.165558318095 -0.000095314160 -808.165583906881 -0.000025588785 -808.165588635809 -0.000004728929 -808.165695790119 -0.000107154310 -808.165696061320 -0.000000271200 -808.165696032387 0.000000028932 -808.165696161298 -0.000000128910 -808.165696168902 -0.000000007604 -808.165696169338 -0.000000000436 -808.165696169393 -0.000000000055 -808.165696169415 -0.000000000022 -808.165696169 18 8.051431110874e+02 -4.482578291749e+03 1.570158805804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98551527e-01 2.18212166e-01 -5.57587478e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002378308 0.004967203 -0.009289352 -0.014319561 -0.041566607 0.055789101 0.001850934 0.007161464 -0.000343196 -0.003281136 0.006399742 -0.001974740 0.010564043 -0.010625781 -0.005953629 -0.003731885 0.001360252 0.006594006 0.002255467 0.004478524 -0.001141202 0.023112846 0.023543885 -0.047550375 -0.005612225 0.004705598 -0.001516515 -0.014801362 0.001813158 0.002719016 -0.008054997 0.003865490 0.002662276 -0.000085930 -0.010180718 -0.000571306 0.001064994 -0.005306820 0.004428011 -0.002076459 -0.007562926 -0.000274189 0.017642099 0.006191205 0.001678632 -0.016091977 -0.006686009 0.000536396 0.002773567 0.014609470 -0.001529047 -0.010457733 0.001310208 0.001733704 0.012218861 -0.010136018 0.003115693 -0.003078177 0.001934720 0.003836822 -0.000880684 0.003585868 0.002577217 0.002318388 0.005968830 0.001607501 0.004839728 -0.005260317 -0.001037282 -0.003971754 -0.001084309 0.002140717 0.001992906 0.004991726 0.002756827 0.003096408 -0.006295127 0.001405187 -0.001704451 0.000895539 -0.007080574 -0.001125279 0.000867723 -0.000745821 -0.000112487 0.003185031 -0.000686712 -0.002789175 -0.002662892 0.002108155 -0.005815278 0.004251834 0.000185999 0.005389185 -0.002499979 -0.002768496 0.004676876 -0.001121568 -0.004252877 -0.000522906 0.004485909 -0.005576967 0.007508323 0.002137425 -0.003086860 0.001851819 0.003766807 0.002252393 -0.003722958 -0.000954023 -0.004186897 -0.003298337 -0.004534520 0.001438387 0.055789101 0.010042186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.187895414337 -808.187949621237 -0.000054206899 -808.188133478944 -0.000183857707 -808.188133229660 0.000000249284 -808.188133948977 -0.000000719317 -808.188133977641 -0.000000028664 -808.188134017219 -0.000000039578 -808.188134023896 -0.000000006677 -808.188134023986 -0.000000000090 -808.188134024046 -0.000000000060 -808.188134024 10 8.041349406288e+02 -4.432268541609e+03 1.545735790920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815713 -18.779552 -18.768625 -10.036135 -9.967185 -9.964166 -9.939871 -9.918939 -9.916306 -9.915141 -9.911627 -9.906353 -9.905698 -9.904665 -9.901792 -9.893655 -9.889314 -9.881808 -1.014329 -0.956486 -0.941543 -0.783340 -0.745451 -0.724939 -0.688643 -0.684751 -0.659305 -0.624745 -0.618094 -0.617266 -0.571614 -0.552982 -0.524609 -0.513109 -0.494160 -0.457095 -0.447692 -0.434818 -0.429113 -0.424835 -0.407733 -0.406471 -0.399097 -0.388589 -0.385407 -0.375437 -0.370940 -0.366248 -0.362310 -0.351957 -0.345199 -0.340334 -0.335640 -0.330735 -0.325269 -0.315704 -0.302799 -0.300558 -0.298088 -0.293671 -0.289396 -0.275934 -0.251263 -0.240670 -0.228055 -0.208247 -0.188191 -0.067401 -0.050117 -0.035640 0.016485 0.035247 0.064734 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2.796130 2.723885 2.649564 2.950583 2.662831 2.696838 2.702946 2.775102 2.640398 2.548280 2.821054 2.774678 2.746185 2.818187 2.788644 2.967695 2.931227 5.112697 5.412885 5.406420 57.407548 57.407467 57.404553 57.391788 57.409525 57.409718 57.407742 57.398355 57.396634 57.396147 57.389501 57.370890 57.399455 57.395636 57.381667 105.847356 105.840764 105.841407 8.041349406288D+02 PT11398.400S 2017-10-17T11:02:52.000+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 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305112 -0.167400 -0.254351 -0.013955 -0.506882 -0.712401 -0.715281 0.188111 0.265556 0.162552 0.476299 -0.304759 -0.536735 -0.444628 -0.318773 -0.155319 -0.502791 -0.751716 0.187424 0.233435 0.222907 0.217947 0.212735 0.245322 0.224700 0.217075 0.218366 0.267843 0.268562 0.250385 0.233351 0.238657 0.233005 0.221785 0.226246 0.228007 0.225933 0.223904 0.00000 -9.96417 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81571 -18.77955 -18.76863 -10.03614 -9.96719 -9.96417 -9.93987 -9.91894 -9.91631 -9.91514 -9.91163 -9.90635 -9.90570 -9.90466 -9.90179 -9.89366 -9.88931 -9.88181 -1.01433 -0.95649 -0.94154 -0.78334 -0.74545 -0.72494 -0.68864 -0.68475 -0.65930 -0.62474 -0.61809 -0.61727 -0.57161 -0.55298 -0.52461 -0.51311 -0.49416 -0.45710 -0.44769 -0.43482 -0.42911 -0.42484 -0.40773 -0.40647 -0.39910 -0.38859 -0.38541 -0.37544 -0.37094 -0.36625 -0.36231 -0.35196 -0.34520 -0.34033 -0.33564 -0.33074 -0.32527 -0.31570 -0.30280 -0.30056 -0.29809 -0.29367 -0.28940 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85932 0.94414 0.90833 1.02233 1.20464 1.20558 0.22939 0.37781 0.42775 1.13254 0.85912 0.97937 0.85308 1.27889 1.06201 1.03421 0.37946 0.31632 0.29507 1.13233 0.85942 0.94217 0.90833 1.19231 1.13108 1.10411 0.33842 0.33618 0.34315 1.17437 0.81418 0.72741 0.54857 0.86746 0.85976 0.86876 0.04978 0.10747 0.02488 1.17426 0.81411 0.72639 0.67051 0.84490 0.90852 0.92919 0.08680 0.13692 0.19782 1.17425 0.81433 0.72434 0.69906 0.92723 0.92003 0.85977 0.23850 0.21368 0.12359 1.17427 0.81432 0.72537 0.69330 0.86877 0.92010 0.91211 0.14012 0.23153 0.21616 1.17472 0.81381 0.80999 0.27739 0.89071 0.75347 0.76397 0.07815 0.11981 0.11787 1.17439 0.81397 0.76581 0.32317 0.73743 0.94741 0.86173 -0.04285 -0.05612 0.20426 1.17441 0.81390 0.76429 0.36782 0.89419 0.81707 0.83008 -0.03521 0.01757 0.19644 1.17439 0.81395 0.76006 0.41220 0.91005 0.91516 0.77071 -0.11298 -0.41171 0.19564 1.17436 0.81402 0.75222 0.53356 0.91899 0.93321 0.77246 0.01788 0.14694 0.24403 1.17435 0.81397 0.74834 0.57899 0.90262 0.93838 0.78460 0.17243 0.16335 0.25903 1.17434 0.81402 0.74707 0.57455 0.91583 0.92638 0.77944 0.14083 0.10446 0.24393 1.17441 0.81402 0.75624 0.49756 0.90079 0.93168 0.77705 0.04905 0.17159 0.25630 1.17445 0.81413 0.75376 0.49901 0.89874 0.92962 0.74583 0.00263 0.10494 0.23418 1.17438 0.81432 0.74739 0.69274 0.89022 0.96101 0.77504 0.16561 0.19453 0.11088 1.17422 0.81434 0.72532 0.71827 0.87849 0.92634 0.91749 0.14847 0.22727 0.21219 0.51635 0.25842 0.50788 0.26410 0.50805 0.26696 0.51089 0.27689 0.50930 0.28399 0.51115 0.24740 0.51040 0.26885 0.50971 0.28033 0.51146 0.27554 0.51204 0.23130 0.51123 0.23521 0.51680 0.25840 0.51655 0.25782 0.51816 0.26857 0.51260 0.26905 0.51088 0.24252 0.51395 0.25534 0.51041 0.26503 0.50642 0.26853 0.50632 0.26695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311640 -0.190080 -0.287501 -0.042635 -0.489423 -0.694778 -0.696047 0.200106 0.270816 0.159439 0.572527 -0.307687 -0.536052 -0.420853 -0.328681 -0.157283 -0.526110 -0.742392 0.225237 0.228021 0.224990 0.212225 0.206707 0.241450 0.220757 0.209959 0.213008 0.256654 0.253564 0.224804 0.225628 0.213270 0.218346 0.246599 0.230709 0.224563 0.225053 0.226731 0.00000 1.74749785e-01 2.94140363e-01 -9.55268675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4442 0.7476 -2.4281 2.5791 -83.8977 -105.8667 -111.1810 3.6249 -4.8323 0.5166 16.4174 -5.5516 -10.8658 3.6249 -4.8323 0.5166 -47.4902 -11.6106 25.4753 -14.0795 -14.8289 17.6762 8.5348 1.9779 -10.0642 0.9049 -7388.9278 -1107.5637 -480.0578 16.7903 -13.5453 29.2673 85.8451 21.0072 82.9629 -1444.1819 -1463.5010 -263.3336 44.7417 -10.0725 6.7934 0 -808.188134 7.173E-9 1.213E-5 12.2059461,-4.1274704,-8.0784757,2.6949888,-3.592685,0.384047 C01[X(C15H20O3)] 0.1747498 0.2941404 -0.9552687 @ -0.000035416 0.000036447 -0.000024284 -0.000004680 0.000009554 0.000017793 0.000012387 -0.000017890 -0.000020236 -0.000003605 0.000010460 -0.000005535 -0.000024589 -0.000028899 -0.000007359 -0.000010055 0.000009699 0.000014456 0.000010240 -0.000003044 0.000001010 0.000052114 -0.000038440 0.000002837 0.000013783 -0.000022136 0.000002444 -0.000017497 0.000040286 0.000001171 -0.000004632 0.000008244 -0.000000971 0.000006304 -0.000006977 -0.000000166 0.000000393 -0.000009269 -0.000002018 0.000004206 -0.000004082 -0.000006396 0.000015411 0.000012514 0.000004267 -0.000022596 -0.000013217 0.000000298 -0.000005869 -0.000006733 0.000031382 -0.000003962 -0.000000722 -0.000001264 0.000004036 -0.000001134 0.000001890 0.000001373 0.000012755 0.000008101 0.000008147 0.000001764 -0.000002301 0.000003007 -0.000001673 -0.000002237 0.000008045 -0.000002952 -0.000003513 0.000001313 -0.000003078 -0.000001955 -0.000001858 0.000004172 0.000001210 -0.000002071 0.000000960 0.000004568 -0.000000674 0.000000756 -0.000002294 -0.000006498 0.000000869 -0.000001312 0.000000083 0.000002208 -0.000000280 0.000003768 -0.000001561 0.000002422 -0.000003034 -0.000002670 -0.000003046 0.000001075 0.000004976 -0.000002851 -0.000002390 0.000005523 -0.000003861 -0.000001241 0.000002166 0.000000532 0.000004066 0.000005475 -0.000004729 0.000002754 0.000000233 -0.000000301 0.000001285 -0.000001819 0.000000366 -0.000003121 -0.000002766 0.000002160 228.1586999999999 AuxInfo=1/0/N:18,6,7,17,16,15,14,12,5,13,4,11,9,10,8,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1;s3s9;;s9;s10s11;s11s12;s11;s15;s3;s16;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000182280 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,6,7,17,16,15,14,12,5,13,4,11,9,10,8,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1;s3s9;;s9;s10s11;s11s12;s11;s15;s3;s16;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24003.inp" -scrdir="/scratch/" chk=000182280-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 000182280 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000043 0.047840 0.015109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.512227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.2097138241 220 512 220 67 67 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,6,7,17,16,15,14,12,5,13,4,11,9,10,8,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1;s3s9;;s9;s10s11;s11s12;s11;s15;s3;s16;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356149 0.000000 2.859538 4.660630 0.000000 3.057854 3.495072 4.532565 0.000000 2.397966 2.475847 4.773704 1.562765 0.000000 3.764170 3.532638 4.824824 1.545544 2.569201 0.000000 4.399121 4.825010 5.820542 1.546026 2.536468 2.551402 0.000000 1.429297 1.243986 4.014588 2.565398 1.514031 3.060516 3.903841 0.000000 1.429127 2.851110 2.489884 4.358570 3.756662 4.789456 5.770874 2.483886 0.000000 2.437358 4.029476 1.409358 4.926749 4.726245 5.230109 6.330372 3.615548 1.420051 0.000000 4.276998 5.094390 3.734494 7.095994 6.568380 7.257567 8.553382 5.180350 2.848651 2.475138 0.000000 2.486666 2.993852 3.765203 5.410923 4.506393 5.774153 6.803059 3.091733 1.411666 2.454400 2.463284 0.000000 3.728183 4.990980 2.412886 6.303937 6.050107 6.482026 7.730475 4.815065 2.438220 1.410626 1.420770 2.812140 0.000000 3.764569 4.209818 4.239390 6.687444 5.882362 6.926873 8.119262 4.441164 2.442483 2.832395 1.424880 1.406001 2.437236 0.000000 5.752858 6.459867 4.900849 8.533847 8.038251 8.616331 10.000750 6.633673 4.325266 3.805415 1.477624 3.837878 2.492329 2.557567 0.000000 6.704810 7.128252 6.195612 9.555060 8.909717 9.622850 11.027415 7.455427 5.288676 5.010559 2.545318 4.493921 3.786681 3.090919 1.363810 0.000000 3.020635 5.212668 1.478137 4.325242 4.646504 5.019851 5.334843 4.272778 3.133419 2.452461 4.764656 4.457713 3.523042 5.119055 5.951354 7.217623 0.000000 8.177417 8.597425 7.426323 10.994820 10.399376 11.010280 12.474855 8.944676 6.753193 6.347722 3.943345 6.002540 5.029023 4.600234 2.544648 1.509395 8.456627 0.000000 2.719559 3.853728 3.650152 1.108127 2.170689 2.168604 2.171200 2.783038 3.925284 4.244959 6.579651 5.156144 5.638840 6.349664 7.992752 9.101295 3.287972 10.507611 0.000000 2.564649 3.213909 4.997796 2.188551 1.105880 3.516148 2.728744 2.144330 3.955336 4.941423 6.781093 4.678923 6.271640 6.069094 8.256549 9.118945 4.584545 10.614697 2.500563 0.000000 3.327959 2.615976 5.781552 2.193997 1.104322 2.813889 2.792386 2.127157 4.581522 5.648405 7.302998 5.117031 6.912368 6.489311 8.752476 9.528624 5.739774 11.022365 3.086928 1.797188 0.000000 4.571722 4.584963 5.091207 2.191846 3.531303 1.105262 2.781476 4.073585 5.533797 5.742017 7.879486 6.628560 6.965982 7.709323 9.187471 10.267195 5.227263 11.604734 2.525804 4.357259 3.821558 0.000000 4.430233 3.637542 5.821555 2.197320 2.824879 1.106722 2.830432 3.420870 5.468277 6.077226 7.928045 6.271483 7.291040 7.453751 9.282906 10.196261 6.053863 11.596027 3.097079 3.826707 2.618342 1.789070 0.000000 3.360868 2.999199 4.213549 2.209078 2.844886 1.104640 3.523181 2.745042 4.120326 4.493155 6.371834 5.056500 5.640921 6.098566 7.682005 8.674185 4.713540 10.033412 2.516453 3.851039 3.195547 1.785622 1.787023 0.000000 5.105443 5.646425 6.039902 2.194480 3.508851 2.791386 1.105359 4.742198 6.400894 6.757366 9.086331 7.541627 8.138902 8.796215 10.496266 11.593980 5.522931 13.002559 2.524676 3.747121 3.810474 2.564313 3.174304 3.801584 0.000000 5.010866 4.955230 6.705139 2.198499 2.804261 2.822037 1.106991 4.229811 6.386863 7.088668 9.182122 7.276234 8.468785 8.624942 10.636965 11.590336 6.331623 13.056154 3.099797 3.100127 2.605370 3.147580 2.650562 3.849069 1.785946 0.000000 4.490239 5.240203 6.002516 2.208142 2.782539 3.523252 1.106216 4.190184 5.894848 6.485318 8.705086 6.908106 7.894805 8.242743 10.162771 11.181378 5.281173 12.638250 2.524711 2.511752 3.148131 3.798808 3.851408 4.386293 1.788743 1.790046 0.000000 2.721550 2.636919 4.652398 5.417845 4.259909 5.837368 6.720551 2.908060 2.168332 3.440464 3.454298 1.092968 3.905027 2.174211 4.727916 5.177694 5.196309 6.675625 5.358991 4.394403 4.684752 6.799889 6.168132 5.220808 7.572107 7.053472 6.796523 0.000000 4.584711 5.938341 2.586160 6.909420 6.851964 7.023228 8.297171 5.708253 3.418060 2.148802 2.191953 3.907479 1.095703 3.441659 2.709293 4.072945 3.683460 5.071613 6.145337 7.079492 7.757590 7.361337 7.903432 6.184648 8.583137 9.102265 8.476189 5.000262 0.000000 4.641349 4.738258 5.333782 7.532463 6.590772 7.751713 8.942679 5.142172 3.425631 3.926717 2.190860 2.157999 3.437567 1.094483 2.807738 2.822332 6.186547 4.272159 7.285963 6.761094 7.079277 8.591143 8.176665 6.923831 9.679856 9.367022 9.054825 2.486468 4.362208 0.000000 6.261144 7.153806 4.889669 8.900143 8.577091 8.942783 10.352458 7.233482 4.869307 4.047441 2.185647 4.648929 2.637495 3.498202 1.100534 2.113094 5.948959 2.744782 8.263143 8.804980 9.358382 9.398789 9.688567 8.005230 10.747796 11.059061 10.528285 5.623109 2.384298 3.883869 0.000000 6.569095 6.755263 6.539181 9.456162 8.652917 9.557513 10.911664 7.183079 5.212667 5.233868 2.809023 4.175416 4.205212 2.807415 2.133852 1.100174 7.514617 2.221275 9.106357 8.846646 9.180403 10.296233 10.038001 8.635399 11.564679 11.393771 11.049863 4.655919 4.724784 2.173979 3.094941 0.000000 3.624824 5.911589 2.131650 5.283614 5.432397 6.077891 6.223077 4.994753 3.503395 2.754521 4.683492 4.644037 3.520667 5.129507 5.744741 6.983655 1.107313 8.155700 4.266330 5.210962 6.529170 6.321599 7.087005 5.761987 6.452327 7.222118 6.028085 5.421784 3.594364 6.150757 5.696037 7.324254 0.000000 2.346615 4.599030 2.140943 3.501845 3.698471 4.443850 4.453971 3.519128 2.915838 2.765513 5.110266 4.238512 4.044901 5.160568 6.432693 7.614952 1.103551 8.949976 2.518192 3.523344 4.802589 4.783744 5.412417 4.290436 4.784903 5.426390 4.312719 4.776506 4.446827 6.179488 6.597175 7.760814 1.809812 0.000000 3.869415 5.921205 2.060410 4.475333 5.130620 5.063015 5.319683 4.961710 4.105471 3.334524 5.650826 5.469134 4.317100 6.109736 6.756210 8.068084 1.100726 9.240767 3.377482 5.126456 6.203456 5.033919 6.151224 4.859200 5.283867 6.373386 5.319686 6.205073 4.272164 7.192469 6.625795 8.440256 1.806526 1.810774 0.000000 8.442664 9.041602 7.311750 11.176780 10.721774 11.165348 12.652201 9.302178 7.016216 6.392330 4.169828 6.464755 5.001418 5.103529 2.692247 2.174004 8.346902 1.104274 10.607546 10.946890 11.413340 11.668474 11.824318 10.183016 13.097958 13.298272 12.827363 7.257334 4.803663 4.983731 2.426944 3.131362 8.016014 8.961549 9.036750 0.000000 8.734275 9.229118 8.110023 11.651423 10.972211 11.776394 13.096657 9.539202 7.329244 6.997682 4.589253 6.501063 5.715237 5.110028 3.275077 2.171503 9.017838 1.108129 11.155120 11.096331 11.597590 12.408496 12.360554 10.837031 13.666959 13.682043 13.183366 7.098483 5.795169 4.665327 3.522764 2.590022 8.611525 9.477057 9.846657 1.790953 0.000000 8.727329 8.876700 8.084560 11.459025 10.847838 11.353289 12.967642 9.358293 7.318469 6.989550 4.585335 6.496510 5.709778 5.109827 3.272311 2.170719 9.211232 1.108073 11.046928 11.145949 11.392620 11.958972 11.867204 10.337683 13.502489 13.486528 13.201206 7.091239 5.788960 4.670577 3.518698 2.588920 9.004829 9.674322 9.980769 1.790669 1.775882 0.000000 C15H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,6,7,17,16,15,14,12,5,13,4,11,9,10,8,2,3,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:38OO1OCCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1;s3s9;;s9;s10s11;s11s12;s11;s15;s3;s16;s4;s5;s5;s6;s6;s6;s7;s7;s7;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9675843 0.1701530 0.1541186 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= 11026 NPrTT= 55716 LenC2= 9442 LenP2D= 29907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.789204327622 -807.740843755147 0.048360572475 -807.986508252182 -0.245664497035 -807.446153941806 0.540354310376 -808.149676554017 -0.703522612211 -808.182066701277 -0.032390147260 -808.187993036936 -0.005926335658 -808.188136157003 -0.000143120068 -808.188153414351 -0.000017257348 -808.188136982240 0.000016432111 -808.188136803929 0.000000178311 -808.188137243059 -0.000000439130 -808.188137282153 -0.000000039094 -808.188137326405 -0.000000044252 -808.188137328080 -0.000000001676 -808.188137328210 -0.000000000130 -808.188137328240 -0.000000000030 -808.188137328 17 8.041349189522e+02 -4.432268580554e+03 1.545735810450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908252. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.77D+02 1.70D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.64D+02 2.70D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.40D-01 5.53D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.67D-04 1.11D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.21D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.00D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.29D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.321 16.296 165.814 -10.643 7.198 111.934 458.010 43.914 331.317 -22.132 19.723 188.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2519.600S 2017-10-17T11:13:31.000+02:00 -18.81571 -18.77955 -18.76863 -10.03614 -9.96717 -9.96416 -9.93987 -9.91895 -9.91631 -9.91515 -9.91162 -9.90635 -9.90569 -9.90466 -9.90180 -9.89366 -9.88931 -9.88182 -1.01433 -0.95649 -0.94155 -0.78333 -0.74545 -0.72494 -0.68864 -0.68475 -0.65931 -0.62475 -0.61809 -0.61727 -0.57161 -0.55298 -0.52461 -0.51311 -0.49416 -0.45709 -0.44769 -0.43482 -0.42912 -0.42484 -0.40773 -0.40647 -0.39910 -0.38859 -0.38541 -0.37544 -0.37094 -0.36625 -0.36231 -0.35196 -0.34520 -0.34034 -0.33564 -0.33073 -0.32527 -0.31570 -0.30280 -0.30056 -0.29809 -0.29367 -0.28940 -0.27594 -0.25126 -0.24067 -0.22806 -0.20825 -0.18819 -0.06741 -0.05012 -0.03563 0.01648 0.03525 0.06473 0.08533 0.09267 0.09644 0.10195 0.10591 0.10888 0.11423 0.11810 0.12675 0.13147 0.13872 0.14647 0.15080 0.15283 0.15844 0.16486 0.16691 0.17135 0.17465 0.17807 0.18123 0.18177 0.18885 0.19338 0.19934 0.21327 0.21875 0.22864 0.23570 0.23666 0.24794 0.25139 0.25541 0.25608 0.26279 0.26752 0.27527 0.28370 0.28823 0.29852 0.30300 0.30979 0.31371 0.31782 0.32242 0.33023 0.33988 0.34661 0.34972 0.36154 0.36454 0.37011 0.37470 0.38337 0.38973 0.39269 0.40713 0.40835 0.41381 0.41725 0.42807 0.43495 0.44578 0.45167 0.46083 0.46642 0.48561 0.49262 0.49926 0.50783 0.51898 0.52986 0.54500 0.56142 0.57016 0.59555 0.61861 0.63043 0.64444 0.69055 0.70137 0.71823 0.73051 0.74970 0.76847 0.78370 0.79722 0.84332 0.84978 0.88151 0.88609 0.89606 0.90807 0.92511 0.92947 0.94444 0.95749 0.96518 0.97177 0.99588 1.00343 1.01743 1.03531 1.03763 1.04384 1.05994 1.07128 1.08503 1.10261 1.11067 1.12634 1.13305 1.13736 1.15659 1.15796 1.17622 1.19366 1.24534 1.26187 1.27257 1.29728 1.32065 1.32828 1.39246 1.43617 1.46504 1.68565 1.73118 1.76420 22.28510 22.39890 22.47676 22.52263 22.54198 22.54914 22.58604 22.62070 22.63508 22.63920 22.65418 22.66505 22.72293 22.73934 22.78527 41.52672 41.54239 41.55935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311592 -0.190017 -0.287523 -0.042754 -0.489283 -0.694822 -0.695981 0.199887 0.270745 0.159606 0.572426 -0.307590 -0.536171 -0.420748 -0.328689 -0.157257 -0.526143 -0.742422 0.225256 0.227986 0.224987 0.212232 0.206720 0.241494 0.220756 0.209951 0.213005 0.256608 0.253616 0.224769 0.225633 0.213272 0.218359 0.246596 0.230715 0.224563 0.225067 0.226744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.311592 -0.190017 -0.287523 0.182501 -0.036309 -0.034376 -0.052269 0.199887 0.270745 0.159606 0.572426 -0.050982 -0.282555 -0.195979 -0.103056 0.056015 0.169527 -0.066049 0.00000 1.84624513e-01 5.21247044e-01 -8.50830271e-01 2.94321023e+02 1.62958063e+01 1.65813645e+02 -1.06429787e+01 7.19784723e+00 1.11933759e+02 -4.9512 -1.5058 -0.0011 -0.0008 0.0003 5.6091 16.5489 31.1326 33.6041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2003 31.0822 33.5456 46.4883 54.4663 80.2170 86.8668 109.7320 132.5692 143.2465 150.7564 176.7560 182.1039 204.5981 217.9496 229.9959 260.7036 277.7433 318.7978 325.5466 336.1233 369.2731 375.1018 395.7440 418.6899 457.2374 473.5305 560.0778 579.7135 610.0905 627.2051 679.7434 710.6886 741.2847 759.1788 804.6964 819.3570 828.8005 848.5690 884.6758 899.4029 901.0916 925.6891 942.6528 946.9528 948.6635 962.5977 983.4739 993.8459 1042.2214 1059.9470 1087.8319 1110.7586 1111.8734 1128.0720 1154.2394 1162.7173 1172.7239 1176.8993 1187.7832 1235.4977 1246.1767 1274.1938 1276.7668 1300.7965 1312.7801 1323.4164 1334.7597 1377.2084 1382.6880 1393.4278 1399.8401 1401.9457 1436.3512 1444.5879 1457.5402 1458.6979 1467.3705 1470.0338 1470.8888 1480.7188 1482.4272 1487.8988 1490.1676 1576.3188 1607.9593 1666.9633 1672.3735 2961.6987 2970.5907 2971.9684 2977.3053 2996.2154 3007.1518 3033.3682 3064.1934 3071.0855 3072.6713 3073.1223 3074.7986 3080.7019 3082.3726 3084.1918 3100.3399 3121.7886 3146.6001 3148.6875 3179.2881 3.6041 3.8429 4.3299 3.2545 2.6960 2.5072 2.8841 3.1816 2.3110 3.6859 1.8535 1.9477 1.3060 1.0684 2.7618 1.5915 2.3435 3.6673 4.4241 3.7333 3.4724 2.4526 3.8562 3.9651 2.0752 4.1703 3.4728 5.3229 4.8353 5.0440 3.5220 4.8287 4.3806 4.8704 3.8862 1.4690 2.8448 1.7869 3.4700 3.8866 1.6063 1.6937 1.1870 1.9913 1.4314 2.0749 1.5579 1.1325 3.0121 1.5435 2.2535 3.1277 1.2382 2.4766 2.4146 1.3771 2.2936 1.7351 1.6434 1.8206 1.4034 2.2560 1.5997 1.3351 1.9971 1.2905 1.3621 1.4599 4.7196 1.2081 1.3522 2.2667 1.2088 1.3217 1.0972 1.0557 1.0475 1.0486 1.0488 1.0779 1.0549 1.0543 1.0494 2.9393 7.2608 6.6445 10.8838 5.7010 1.0367 1.0354 1.0329 1.0363 1.0829 1.0599 1.0966 1.0998 1.1001 1.1005 1.0955 1.0998 1.0996 1.0920 1.1015 1.0903 1.1032 1.0906 1.0894 1.0958 0.0006 0.0022 0.0029 0.0041 0.0047 0.0095 0.0128 0.0226 0.0239 0.0446 0.0248 0.0359 0.0255 0.0264 0.0773 0.0496 0.0938 0.1667 0.2649 0.2331 0.2311 0.1970 0.3197 0.3659 0.2143 0.5137 0.4588 0.9838 0.9574 1.1061 0.8163 1.3145 1.3036 1.5768 1.3197 0.5604 1.1252 0.7232 1.4722 1.7922 0.7656 0.8103 0.5993 1.0425 0.7563 1.1002 0.8505 0.6454 1.7529 0.9878 1.4917 2.1807 0.9001 1.8039 1.8104 1.0809 1.8269 1.4059 1.3411 1.5133 1.2622 2.0642 1.5303 1.2823 1.9910 1.3104 1.4056 1.5324 5.2742 1.3608 1.5469 2.6170 1.3998 1.6066 1.3490 1.3214 1.3132 1.3303 1.3354 1.3740 1.3627 1.3651 1.3688 3.8456 10.6298 10.1219 17.8191 9.3944 5.3579 5.3833 5.3754 5.4123 5.7279 5.6469 5.9449 6.0841 6.1130 6.1216 6.0958 6.1261 6.1486 6.1129 6.1736 6.1747 6.3345 6.3622 6.3636 6.5258 0.4854 0.3503 1.3654 0.2236 0.1279 4.1296 3.8079 1.0530 1.0934 0.7791 2.6197 3.1979 2.4045 0.1852 0.6059 2.3988 3.4251 1.8899 0.6722 4.0629 0.4322 0.8735 0.6683 0.4734 1.0717 9.9127 6.4882 4.8376 2.1041 5.9520 4.5659 6.5659 4.3042 12.1641 7.1889 34.9634 5.5450 8.8062 74.2280 29.7963 15.8394 5.2030 5.1172 65.3214 8.3441 44.0579 0.5945 58.5060 29.4559 1.0647 294.8102 65.1155 6.5805 5.5704 15.5230 8.9636 184.3293 65.1731 57.1829 7.9814 89.4275 72.6011 59.7401 2.1617 11.3549 0.5197 6.2532 5.0218 6.5910 16.9409 7.4553 21.0213 17.6744 6.3375 6.6127 12.3397 14.4479 1.1648 6.3074 9.5061 15.3407 4.5923 19.7371 126.9075 31.5742 26.4117 156.6425 14.6866 55.0595 33.0542 83.1726 22.8248 8.7008 15.6152 25.2116 21.2393 14.5689 37.6140 8.9694 38.2616 51.5162 11.6164 53.6352 55.5614 22.0873 8.9760 7.2549 4.2159 8 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