Gaussian 09 GINC-KIMIK2023 CBGUSER 000213974 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31551.inp" -scrdir="/scratch/" chk=000213974.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 000213974 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 11 15 15 15 16 30 5 6 9 10 7 17 18 8 19 20 8 11 12 21 22 23 24 25 26 13 14 27 14 28 29 31 32 33 1.4046 1.4002 1.2081 1.3946 1.4797 1.0203 1.5667 1.5689 1.5349 1.5333 1.4943 1.1033 1.1118 1.4985 1.1051 1.1036 1.4187 1.3886 1.389 1.0959 1.0952 1.0947 1.0946 1.0956 1.0966 1.4082 1.4068 1.0862 1.3921 1.0868 1.0894 1.1082 1.1025 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 15 16 5 5 5 6 6 9 4 4 4 7 7 17 4 4 4 8 8 19 5 5 8 6 6 7 4 4 4 21 21 22 4 4 4 24 24 25 1 1 7 8 8 14 11 11 14 12 12 13 1 1 2 3 3 3 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 16 30 30 6 9 10 9 10 10 7 17 18 17 18 18 8 19 20 19 20 20 8 11 11 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 7 13 13 14 27 27 14 28 28 13 29 29 2 3 3 31 32 33 32 33 33 120.1836 118.0918 118.4269 116.289 105.8046 110.2151 110.4232 110.0875 110.4325 109.8143 105.6795 112.0111 111.6036 111.8037 110.1496 105.6946 105.8172 111.3817 111.6838 110.7762 111.5346 105.7535 111.5262 130.385 118.0862 110.8743 127.8019 121.3237 111.3591 111.4534 111.6233 107.4127 107.5944 107.167 111.6864 111.4177 111.4627 107.2935 107.6065 107.1323 124.0186 113.9786 121.7686 119.0413 120.8317 120.1269 118.7632 119.5569 121.679 121.015 119.3793 119.6053 124.9588 106.4188 128.556 110.5056 112.6602 108.8095 107.9619 107.713 109.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 16 16 30 30 15 15 15 30 30 30 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 17 17 18 18 4 4 19 19 20 20 5 5 11 11 5 5 8 8 6 6 7 7 1 1 7 7 8 8 27 27 11 11 28 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 13 2 3 1 2 1 2 31 32 33 31 32 33 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 11 8 11 8 11 7 12 7 12 7 12 6 12 6 12 1 13 1 13 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 -52.2983 133.1887 -10.6231 166.6254 159.9177 -22.9661 10.6227 -172.2611 30.458 -90.401 148.5277 -179.5985 59.5425 -61.5289 -5.3283 -127.306 114.4059 113.6585 -8.3191 -126.6073 -124.837 113.1854 -5.1028 5.1272 -115.3268 126.6746 -113.9441 125.602 7.6034 124.6297 4.1757 -113.8229 -57.9989 61.9298 -178.2744 58.341 178.2697 -61.9346 -179.8647 -59.936 59.8597 178.1617 -61.8628 57.756 61.4913 -178.5332 -58.9144 -60.0967 59.8787 179.4975 3.6803 -176.9208 125.7912 -54.81 -117.0063 62.3926 -3.0807 176.881 117.7671 -62.2712 -124.7242 55.2375 -0.3849 179.6505 -179.8658 0.1696 6.7095 -179.1889 -173.9244 0.1772 179.8409 -0.0322 -0.2009 179.926 174.1688 -5.492 -0.4822 179.8569 -0.1148 -179.8813 179.7592 -0.0073 0.4476 -179.7864 -179.899 -0.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7822 LenP2D= 25931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.92D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00282 0.00307 0.00331 0.00532 0.01092 0.01372 0.01567 0.01588 0.01768 0.02019 0.02050 0.02093 0.02101 0.02151 0.02178 0.03121 0.03346 0.04251 0.04281 0.04953 0.05468 0.05487 0.05495 0.05510 0.05538 0.05888 0.07006 0.07113 0.07154 0.07641 0.07848 0.08311 0.08363 0.09496 0.12564 0.15441 0.15703 0.15978 0.15995 0.15999 0.16000 0.16000 0.16002 0.16010 0.16015 0.16048 0.16086 0.16247 0.17069 0.21960 0.22148 0.23110 0.23712 0.24916 0.25066 0.25371 0.25398 0.25586 0.25921 0.29056 0.29141 0.30749 0.31708 0.32557 0.32879 0.33118 0.33186 0.33295 0.33333 0.33446 0.34088 0.34122 0.34152 0.34199 0.34250 0.34280 0.34807 0.35059 0.35198 0.35381 0.36354 0.38359 0.41361 0.44121 0.44609 0.44925 0.45224 0.45876 0.46765 0.47971 0.59096 0.85971 RFO step: Lambda=-8.30382259D-08. 1 2 3 0.00147254 0.00000391 0.00000000 0.00000361 0.00000074 0.00000074 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 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 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 2.70475 2.69946 2.36739 2.59870 2.76721 1.92773 2.97071 2.97077 2.93218 2.91636 2.86720 2.09133 2.09344 2.87547 2.09736 2.09026 2.68444 2.65742 2.66173 2.08959 2.09083 2.09076 2.09142 2.09099 2.09029 2.66819 2.67834 2.07075 2.66988 2.06807 2.07024 2.08162 2.09010 2.08912 2.07879 2.13093 2.04571 2.10602 1.80106 1.91209 1.95755 1.90800 1.96072 1.92074 1.81471 1.95802 1.94180 1.97433 1.91119 1.86495 1.81806 1.92192 1.95952 1.91938 1.97571 1.86971 1.92987 2.27873 2.07458 1.91258 2.25606 2.11451 1.93749 1.93475 1.93509 1.88509 1.88601 1.88339 1.93883 1.93797 1.93964 1.87823 1.88466 1.88199 2.13421 2.03584 2.11035 2.07737 2.10659 2.09920 2.08641 2.07934 2.11744 2.10299 2.09663 2.08357 2.18603 1.87709 2.22003 1.88406 1.94504 1.94088 1.89425 1.89760 1.90086 -1.04445 2.17675 -0.05932 3.09118 3.10883 -0.02364 0.00187 -3.13060 0.05804 -2.02047 2.13820 -3.11936 1.08532 -1.03920 -0.47622 -2.61567 1.57931 1.55450 -0.58495 -2.67315 -2.59040 1.55333 -0.53486 0.48775 -1.56966 2.63188 -1.54588 2.67989 0.59825 2.59978 0.54237 -1.53927 -0.98281 1.11237 -3.07937 0.97907 3.07425 -1.11749 3.14033 -1.04768 1.04377 3.10681 -1.08682 1.00802 1.08730 -3.10633 -1.01149 -1.04301 1.04655 3.14139 0.29743 -2.84631 2.42610 -0.71764 -1.77916 1.36028 -0.32564 2.82439 1.73352 -1.39964 -2.45914 0.69089 0.01776 -3.13147 -3.12197 0.01199 0.06607 3.12472 -3.07782 -0.01917 3.13515 -0.01444 0.00285 3.13644 3.07460 -0.06470 0.01145 -3.12785 -0.01081 3.13176 3.13875 -0.00187 0.00381 -3.13874 -3.14012 0.00051 0.00003 0.00002 -0.00002 0.00009 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 -0.00004 -0.00008 0.00004 0.00002 -0.00005 -0.00004 -0.00002 0.00004 0.00000 0.00004 0.00001 0.00003 0.00001 0.00006 0.00001 0.00005 0.00006 0.00006 0.00002 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00003 0.00007 0.00001 0.00002 -0.00003 -0.00004 0.00008 0.00023 0.00003 0.00012 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00006 0.00010 0.00005 0.00000 -0.00010 0.00003 0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00008 -0.00005 -0.00003 -0.00002 -0.00006 0.00007 0.00004 0.00001 -0.00005 -0.00001 0.00006 -0.00004 0.00010 0.00001 -0.00011 -0.00003 -0.00021 0.00031 0.00012 -0.00018 -0.00002 0.00042 0.00043 0.00042 0.00057 0.00212 0.00227 -0.00171 -0.00156 -0.00525 -0.00525 -0.00530 -0.00129 -0.00129 -0.00134 0.00012 0.00009 0.00019 0.00014 0.00010 0.00021 0.00007 0.00003 0.00014 -0.00011 -0.00006 -0.00004 -0.00010 -0.00006 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 -0.00009 -0.00008 -0.00008 -0.00016 -0.00015 -0.00015 -0.00015 -0.00013 -0.00013 -0.00010 -0.00027 -0.00013 -0.00030 -0.00023 -0.00040 0.00006 0.00026 0.00009 0.00028 -0.00001 0.00018 0.00002 -0.00015 0.00017 0.00000 0.00012 0.00011 -0.00007 -0.00008 -0.00011 -0.00021 0.00010 0.00000 0.00005 0.00002 0.00005 0.00002 -0.00013 -0.00010 -0.00003 0.00000 0.00005 0.00003 0.00008 0.00006 -0.00001 -0.00002 0.00003 0.00008 -0.00004 0.00005 0.00003 -0.00004 0.00006 0.00001 0.00005 0.00002 -0.00002 0.00007 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00007 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00004 0.00006 -0.00002 0.00006 0.00001 -0.00003 -0.00006 0.00004 0.00010 0.00004 -0.00003 0.00001 -0.00009 -0.00003 0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00007 -0.00012 0.00004 -0.00006 -0.00024 0.00010 0.00014 -0.00001 0.00007 -0.00033 -0.00055 0.00061 0.00083 -0.00007 0.00016 0.00026 0.00049 -0.00275 -0.00275 -0.00274 -0.00310 -0.00309 -0.00308 0.00019 0.00009 0.00012 0.00016 0.00007 0.00010 0.00026 0.00016 0.00020 -0.00015 -0.00015 -0.00010 -0.00019 -0.00020 -0.00014 -0.00017 -0.00018 -0.00013 0.00009 0.00008 0.00006 0.00008 0.00007 0.00005 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00008 0.00007 0.00007 0.00014 0.00013 0.00012 -0.00018 -0.00019 -0.00006 -0.00007 -0.00016 -0.00017 0.00002 0.00007 0.00000 0.00005 0.00000 0.00005 0.00009 0.00005 0.00010 0.00006 -0.00015 0.00007 -0.00017 0.00006 -0.00023 -0.00007 -0.00018 -0.00001 0.00016 0.00011 -0.00005 -0.00010 0.00019 0.00018 0.00002 0.00002 -0.00007 -0.00007 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 0.00012 -0.00002 0.00000 -0.00001 -0.00007 0.00010 0.00001 0.00009 0.00003 0.00000 0.00007 0.00007 0.00002 0.00008 0.00007 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00006 0.00008 0.00007 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00007 0.00012 0.00023 0.00000 0.00007 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00012 -0.00002 0.00008 0.00006 -0.00009 -0.00014 0.00010 -0.00001 0.00001 -0.00007 0.00003 -0.00006 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00002 -0.00004 0.00007 -0.00003 -0.00003 0.00001 -0.00004 0.00004 0.00005 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00017 -0.00011 -0.00007 -0.00009 -0.00044 0.00041 0.00026 -0.00018 0.00005 0.00009 -0.00012 0.00103 0.00141 0.00205 0.00243 -0.00145 -0.00107 -0.00800 -0.00800 -0.00804 -0.00438 -0.00438 -0.00442 0.00031 0.00018 0.00031 0.00031 0.00017 0.00031 0.00033 0.00020 0.00033 -0.00025 -0.00022 -0.00014 -0.00029 -0.00025 -0.00018 -0.00022 -0.00019 -0.00011 0.00009 0.00009 0.00006 0.00012 0.00012 0.00009 0.00004 0.00004 0.00001 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00008 -0.00001 0.00000 -0.00001 -0.00027 -0.00046 -0.00019 -0.00037 -0.00038 -0.00057 0.00009 0.00033 0.00009 0.00033 -0.00001 0.00023 0.00011 -0.00011 0.00028 0.00006 -0.00003 0.00018 -0.00023 -0.00002 -0.00034 -0.00028 -0.00008 -0.00001 0.00021 0.00013 0.00000 -0.00008 0.00006 0.00008 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00004 2.70474 2.69940 2.36734 2.59882 2.76719 1.92774 2.97069 2.97070 2.93228 2.91637 2.86729 2.09136 2.09344 2.87554 2.09742 2.09028 2.68453 2.65749 2.66178 2.08963 2.09089 2.09083 2.09149 2.09105 2.09036 2.66828 2.67841 2.07080 2.66993 2.06810 2.07027 2.08159 2.09002 2.08924 2.07902 2.13093 2.04579 2.10605 1.80109 1.91212 1.95758 1.90797 1.96068 1.92073 1.81483 1.95800 1.94188 1.97439 1.91111 1.86481 1.81816 1.92190 1.95953 1.91931 1.97574 1.86965 1.92982 2.27878 2.07458 1.91257 2.25606 2.11452 1.93751 1.93475 1.93509 1.88508 1.88602 1.88337 1.93882 1.93799 1.93970 1.87823 1.88464 1.88195 2.13429 2.03581 2.11031 2.07738 2.10655 2.09923 2.08646 2.07931 2.11742 2.10296 2.09668 2.08355 2.18620 1.87699 2.21996 1.88398 1.94460 1.94129 1.89451 1.89742 1.90091 -1.04436 2.17663 -0.05829 3.09258 3.11087 -0.02121 0.00042 -3.13167 0.05004 -2.02847 2.13016 -3.12374 1.08093 -1.04363 -0.47591 -2.61550 1.57962 1.55481 -0.58477 -2.67284 -2.59007 1.55353 -0.53453 0.48750 -1.56988 2.63174 -1.54617 2.67964 0.59807 2.59956 0.54218 -1.53939 -0.98272 1.11245 -3.07931 0.97919 3.07436 -1.11740 3.14037 -1.04764 1.04378 3.10675 -1.08687 1.00796 1.08721 -3.10641 -1.01158 -1.04302 1.04655 3.14138 0.29716 -2.84677 2.42592 -0.71801 -1.77954 1.35971 -0.32556 2.82472 1.73361 -1.39930 -2.45915 0.69112 0.01787 -3.13158 -3.12169 0.01204 0.06604 3.12490 -3.07806 -0.01919 3.13481 -0.01472 0.00277 3.13643 3.07481 -0.06457 0.01145 -3.12793 -0.01075 3.13184 3.13874 -0.00185 0.00379 -3.13879 -3.14006 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.008423 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.782880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 11 15 15 15 16 30 5 6 9 10 7 17 18 8 19 20 8 11 12 21 22 23 24 25 26 13 14 27 14 28 29 31 32 33 1.4313 1.4285 1.2528 1.3752 1.4643 1.0201 1.572 1.5721 1.5516 1.5433 1.5173 1.1067 1.1078 1.5216 1.1099 1.1061 1.4205 1.4062 1.4085 1.1058 1.1064 1.1064 1.1067 1.1065 1.1061 1.4119 1.4173 1.0958 1.4128 1.0944 1.0955 1.1015 1.106 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 15 15 16 5 5 5 6 6 9 4 4 4 7 7 17 4 4 4 8 8 19 5 5 8 6 6 7 4 4 4 21 21 22 4 4 4 24 24 25 1 1 7 8 8 14 11 11 14 12 12 13 1 1 2 3 3 3 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 16 30 30 6 9 10 9 10 10 7 17 18 17 18 18 8 19 20 19 20 20 8 11 11 7 12 12 21 22 23 22 23 23 24 25 26 25 26 26 7 13 13 14 27 27 14 28 28 13 29 29 2 3 3 31 32 33 32 33 33 119.1059 122.0932 117.2108 120.6659 103.1933 109.5548 112.1596 109.3204 112.3409 110.0506 103.9755 112.1862 111.2572 113.1208 109.5032 106.854 104.1674 110.1178 112.272 109.9723 113.1996 107.1262 110.5734 130.5616 118.8649 109.5829 129.2628 121.1525 111.0101 110.8529 110.8726 108.008 108.0603 107.9103 111.0866 111.0378 111.1335 107.6147 107.983 107.8298 122.2813 116.6448 120.9139 119.0246 120.6987 120.2751 119.5426 119.1372 121.3201 120.4922 120.1282 119.3795 125.2501 107.5496 127.1981 107.9489 111.4426 111.204 108.5328 108.7247 108.911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 15 15 11 11 16 16 30 30 15 15 15 30 30 30 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 17 17 18 18 4 4 19 19 20 20 5 5 11 11 5 5 8 8 6 6 7 7 1 1 7 7 8 8 27 27 11 11 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 13 2 3 1 2 1 2 31 32 33 31 32 33 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 11 8 11 8 11 7 12 7 12 7 12 6 12 6 12 1 13 1 13 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 -59.8427 124.7185 -3.3989 177.1113 178.1226 -1.3544 0.1069 -179.37 3.3254 -115.7643 122.5097 -178.7263 62.184 -59.542 -27.2856 -149.8671 90.488 89.0665 -33.515 -153.1599 -148.4191 88.9994 -30.6455 27.9461 -89.9349 150.7957 -88.5724 153.5466 34.2772 148.9565 31.0755 -88.1939 -56.311 63.7338 -176.4349 56.0965 176.1414 -64.0274 179.9276 -60.0276 59.8037 178.0072 -62.2699 57.7555 62.2975 -177.9797 -57.9543 -59.7599 59.9629 179.9883 17.0417 -163.0817 139.0055 -41.1178 -101.9383 77.9384 -18.658 161.8256 99.3231 -80.1933 -140.8985 39.5851 1.0174 -179.4201 -178.8757 0.6869 3.7855 179.0332 -176.3463 -1.0986 179.6307 -0.8275 0.1631 179.7049 176.1616 -3.7072 0.6562 -179.2127 -0.6192 179.4366 179.837 -0.1072 0.2185 -179.8368 -179.9156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314861 0.000000 2.238165 2.346157 0.000000 4.613674 4.411116 5.790585 0.000000 3.145626 2.995363 4.231452 1.566654 0.000000 4.867252 5.035348 6.509946 1.568938 2.500974 0.000000 2.466496 3.075626 4.255751 2.439820 1.494305 2.402769 0.000000 3.728117 4.328790 5.655816 2.447217 2.408591 1.498540 1.418677 0.000000 5.397489 5.490283 6.419947 1.534937 2.544075 2.543979 3.473065 3.480926 0.000000 5.578931 4.732524 6.441445 1.533252 2.545914 2.547945 3.574062 3.579245 2.510458 0.000000 1.404613 2.814923 3.560488 3.810242 2.617265 3.699369 1.388612 2.407453 4.741888 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13225 0.85942 0.93991 0.88760 1.08725 1.16914 1.21226 0.29336 0.33297 0.40935 1.13243 0.85925 0.97069 0.83610 1.18968 1.16589 1.06529 0.38499 0.38465 0.23947 1.15918 0.83120 0.82636 0.71184 0.99090 1.10951 1.00067 0.18786 0.34216 0.21103 1.17439 0.81399 0.72800 0.47545 0.84220 0.85904 0.86250 -0.03639 -0.02741 -0.08208 1.17423 0.81406 0.71886 0.70619 0.88387 0.87217 0.93731 0.10939 0.13371 0.24699 1.17425 0.81408 0.72100 0.69315 0.90111 0.86027 0.92669 0.17655 0.11468 0.24715 1.17433 0.81374 0.75644 0.37266 0.91047 0.91350 0.79267 -0.04275 0.00775 0.20529 1.17439 0.81378 0.76080 0.38141 0.89454 0.93406 0.76741 -0.11852 -0.12780 0.19798 1.17425 0.81422 0.72821 0.69958 0.91483 0.91202 0.89096 0.24079 0.23056 0.18259 1.17425 0.81422 0.72794 0.70428 0.92208 0.90931 0.88745 0.24774 0.22490 0.17804 1.17437 0.81384 0.77012 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-58.4837 79.6113 -800.1986 -607.5020 -386.5863 32.0556 -22.0019 -13.7355 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382377 0.000000 2.261937 2.354486 0.000000 4.583763 4.631696 5.936584 0.000000 3.158772 3.138641 4.379415 1.572031 0.000000 4.885736 5.026950 6.590021 1.572063 2.463892 0.000000 2.485168 3.132223 4.347497 2.434218 1.517256 2.404640 0.000000 3.765077 4.332231 5.735716 2.440842 2.415536 1.521632 1.420546 0.000000 5.051603 5.655198 6.467135 1.551643 2.551811 2.548147 3.205673 3.202204 0.000000 5.741545 5.238607 6.708603 1.543272 2.585176 2.587951 3.761561 3.772193 2.535993 0.000000 1.431294 2.857604 3.606470 3.806647 2.656022 3.729797 1.406246 2.433965 4.377391 5.113856 0.000000 4.256612 5.112610 6.404206 3.807778 3.753705 2.648047 2.464158 1.408526 4.360123 5.118607 2.828220 0.000000 2.419667 3.931674 4.575322 4.805851 3.913026 4.324387 2.451789 2.817684 5.287657 6.183694 1.411947 2.457045 0.000000 3.721596 4.940115 5.906939 4.800099 4.333024 3.899056 2.831161 2.435139 5.274136 6.180264 2.440682 1.417316 1.412842 0.000000 1.428495 1.252769 1.375170 4.875936 3.310694 5.355008 3.123870 4.472310 5.596051 5.715656 2.465418 5.158627 3.543817 4.773234 0.000000 3.667175 2.920781 1.464344 6.845469 5.308701 7.599253 5.516426 6.893956 7.483664 7.358829 4.922946 7.642622 5.909256 7.208243 2.484988 0.000000 3.018431 3.283526 3.925930 2.238292 1.106685 3.409151 2.201251 3.294762 2.643112 3.107600 2.958772 4.549211 4.307747 4.946339 3.147315 4.849706 0.000000 3.434207 2.577604 4.238657 2.227392 1.107799 2.979244 2.156756 3.021283 3.480342 2.664891 3.100670 4.306324 4.364170 4.843384 3.136777 4.923993 1.778448 0.000000 5.401219 5.087857 6.948774 2.214373 2.961948 1.109874 2.996853 2.168149 3.471237 2.651262 4.264884 3.112236 4.827348 4.359708 5.654858 7.822896 4.015974 3.082539 0.000000 5.745581 6.101526 7.553082 2.238968 3.412948 1.106120 3.295252 2.205661 2.643496 3.104648 4.537189 2.937622 4.946580 4.294262 6.350263 8.616539 4.225513 4.032840 1.782794 0.000000 4.603228 5.654742 6.252000 2.204678 2.772289 2.765878 2.931906 2.921542 1.105762 3.506676 3.878129 3.853715 4.621663 4.604674 5.404302 7.420463 2.797491 3.847327 3.839392 2.798600 0.000000 5.206721 5.758780 6.296921 2.203178 2.831426 3.522779 3.777163 4.097040 1.106419 2.792265 4.823637 5.304380 5.885260 6.082397 5.618810 7.210169 2.509176 3.671389 4.350910 3.722813 1.789782 0.000000 6.101782 6.660605 7.568525 2.203401 3.525735 2.829699 4.100501 3.774951 1.106383 2.790735 5.317797 4.798876 6.094409 5.869109 6.667337 8.571257 3.722384 4.361981 3.667123 2.509809 1.790346 1.789176 0.000000 6.697000 6.304359 7.780755 2.198987 3.551648 2.869004 4.558963 4.281204 2.791541 1.106734 5.952696 5.513277 6.903783 6.713655 6.771106 8.460571 4.072706 3.730912 2.887876 3.003479 3.810129 3.147752 2.589117 0.000000 5.894890 5.343761 6.552761 2.198197 2.864491 3.553040 4.271116 4.567403 2.792355 1.106505 5.516860 5.958127 6.720739 6.901125 5.743300 7.080426 3.006611 2.893663 3.715540 4.070450 3.811072 2.591781 3.147066 1.786163 0.000000 5.836956 4.919332 6.679090 2.199128 2.829785 2.834886 3.913082 3.928381 3.509669 1.106136 5.209329 5.224977 6.256049 6.257675 5.619783 7.204602 3.528295 2.488790 2.475193 3.526004 4.370738 3.812143 3.811203 1.790056 1.788130 0.000000 5.352100 6.115732 7.494351 4.337416 4.596065 2.940480 3.458600 2.181893 4.823468 5.525628 3.924015 1.095795 3.449661 2.185300 6.234333 8.714959 5.443426 5.129423 3.270757 2.882010 4.369162 5.859929 5.031000 5.723621 6.463509 5.628070 0.000000 2.607797 4.280897 4.514567 5.826999 4.813526 5.415946 3.433639 3.911906 6.246965 7.192896 2.167020 3.456012 1.094375 2.191175 3.716203 5.837200 5.068085 5.202358 5.899864 6.031248 5.527022 6.760981 7.088032 7.952888 7.663977 7.247674 4.364181 0.000000 4.589193 5.859418 6.730022 5.830904 5.427377 4.817304 3.926615 3.431362 6.238278 7.201571 3.430655 2.183500 2.171398 1.095523 5.663231 8.031148 6.028137 5.920774 5.222177 5.073762 5.511307 7.077063 6.752869 7.671675 7.958688 7.263943 2.519648 2.519252 0.000000 2.317432 3.222461 1.020113 6.294798 4.792009 6.945909 4.631963 6.001303 6.607711 7.204447 3.747887 6.570844 4.580545 5.958185 2.052962 2.169953 4.223567 4.863693 7.435538 7.827952 6.253112 6.407120 7.710096 8.238280 7.036430 7.303800 7.665653 4.385723 6.717446 0.000000 3.925263 2.458032 2.086118 6.565648 5.068584 7.280232 5.383185 6.693811 7.399662 6.915765 4.969745 7.506439 6.007122 7.201613 2.537944 1.101548 4.775000 4.473936 7.357079 8.344318 7.461558 7.182178 8.450628 8.021750 6.673981 6.616155 8.538665 6.062943 8.059661 3.017964 0.000000 4.266537 3.647767 2.133486 7.833536 6.275658 8.482586 6.316827 7.663483 8.480998 8.396295 5.551071 8.275863 6.351089 7.689767 3.196265 1.106031 5.865650 5.890944 8.684628 9.502266 8.348277 8.246544 9.574536 9.498504 8.160292 8.202079 9.347955 6.102549 8.412358 2.587249 1.791984 0.000000 4.301421 3.701636 2.130145 7.082769 5.618476 8.024226 6.041552 7.447606 7.581123 7.494831 5.579594 8.305307 6.665652 7.955951 3.231617 1.105517 4.983152 5.285669 8.304034 9.007462 7.577917 7.150034 8.658173 8.581148 7.059103 7.430202 9.377878 6.644677 8.823966 2.569267 1.793723 1.799458 0.000000 0.7276431 0.3740636 0.2754712 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7814 LenP2D= 25847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.492368760282 -709.473432996715 0.018935763567 -709.739621795043 -0.266188798328 -709.669581169479 0.070040625564 -709.834060162468 -0.164478992989 -709.868893720475 -0.034833558007 -709.869252102629 -0.000358382154 -709.869406423385 -0.000154320756 -709.869415775879 -0.000009352495 -709.869552843944 -0.000137068065 -709.869552725147 0.000000118797 -709.869553238492 -0.000000513345 -709.869553285029 -0.000000046537 -709.869553314526 -0.000000029497 -709.869553316266 -0.000000001740 -709.869553316421 -0.000000000155 -709.869553316446 -0.000000000025 -709.869553316459 -0.000000000013 -709.869553316 18 7.070067080352e+02 -3.873336205969e+03 1.347214932468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25048351e-01 1.71808494e-01 6.02455059e-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 8 8 7 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 0.004818244 -0.002252847 0.011594277 -0.013432047 0.019670625 -0.059844906 0.010686625 0.001189897 -0.021131188 -0.001371194 -0.000588170 0.000059861 0.004182124 0.008691569 -0.004738140 -0.005571819 0.002964269 -0.002359426 -0.009456848 -0.002149151 -0.002805723 0.004587394 0.007442240 0.000267166 -0.000472640 0.000932316 0.002435732 0.001062584 0.001851549 -0.002615402 0.005914758 -0.014511035 0.002792004 -0.002131278 -0.008147437 -0.000094096 0.001978786 0.003995405 0.000765868 -0.006222674 -0.012768077 -0.001350685 0.024092010 -0.006939962 0.062295595 -0.003774225 0.009349148 0.004051038 0.000237334 0.002193322 0.002787859 -0.002861675 -0.001046722 0.002259446 -0.000324822 0.000700544 -0.002232042 -0.001805718 0.000466931 0.002019030 0.001090257 -0.004245559 0.005436249 0.004062260 0.006548766 0.000469767 -0.007867840 0.000532067 -0.001575324 -0.008184812 0.000696114 -0.000714129 0.003563341 0.006531160 0.001331772 0.002490508 -0.003626986 -0.004370394 -0.005795135 -0.002879762 -0.000795881 0.004195473 -0.001745022 0.001228531 0.000167384 -0.004585576 0.000142526 -0.005688181 -0.001805266 0.001506780 -0.001759765 -0.003810581 0.004470048 0.002020665 -0.002821145 -0.000456386 0.001570927 0.000167375 -0.000829830 0.062295595 0.010523056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.882065862711 -709.882082514358 -0.000016651646 -709.882082544206 -0.000000029848 -709.882082556263 -0.000000012057 -709.882082582480 -0.000000026217 -709.882082584365 -0.000000001885 -709.882082584465 -0.000000000100 -709.882082584445 0.000000000020 -709.882082584 8 7.063312835754e+02 -3.854984169777e+03 1.338490434378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.801367 -18.744865 -14.034266 -10.045615 -9.957972 -9.934878 -9.909991 -9.904052 -9.903690 -9.901922 -9.900329 -9.897156 -9.890704 -9.887260 -9.877055 -9.875676 -1.005980 -0.931158 -0.855381 -0.789078 -0.742828 -0.687533 -0.677934 -0.652114 -0.620785 -0.609653 -0.600644 -0.561623 -0.530837 -0.520062 -0.491301 -0.479430 -0.435533 -0.427925 -0.423508 -0.410301 -0.400131 -0.397310 -0.386101 -0.378396 -0.368094 -0.364212 -0.359656 -0.353262 -0.344732 -0.344099 -0.320769 -0.317543 -0.307678 -0.300642 -0.296695 -0.279909 -0.275212 -0.271245 -0.258321 -0.229910 -0.223139 -0.205365 -0.204297 -0.030655 -0.027293 -0.002654 0.050664 0.072100 0.082929 0.099140 0.102305 0.104621 0.119624 0.124733 0.125968 0.133495 0.139610 0.141902 0.142812 0.146463 0.149710 0.161163 0.166017 0.170774 0.171751 0.174402 0.181707 0.202348 0.203488 0.214948 0.218085 0.221790 0.229173 0.237255 0.239648 0.244336 0.253796 0.262984 0.273702 0.285044 0.286478 0.295463 0.305955 0.309628 0.316328 0.323422 0.336305 0.348501 0.351065 0.352605 0.365603 0.368216 0.382088 0.395146 0.400463 0.406778 0.409897 0.416512 0.425398 0.434329 0.436429 0.450842 0.460601 0.473404 0.488607 0.494637 0.509599 0.515093 0.539964 0.541451 0.554943 0.557575 0.584840 0.588568 0.619233 0.628658 0.631398 0.639920 0.662804 0.673035 0.721703 0.732338 0.760923 0.765829 0.805905 0.810375 0.845572 0.852221 0.858785 0.886545 0.906768 0.919289 0.933840 0.950558 0.971659 0.978988 0.983246 0.999398 1.020991 1.056283 1.059959 1.071874 1.087590 1.094597 1.109829 1.140799 1.144626 1.151895 1.160585 1.181176 1.202572 1.224773 1.246906 1.265504 1.295737 1.307828 1.368186 1.388222 1.446512 1.485421 1.688231 1.750829 22.317737 22.375629 22.530753 22.538676 22.562699 22.602657 22.649079 22.658152 22.672080 22.692248 22.706437 22.733472 22.811727 31.461806 41.541363 41.549824 29.115618 29.117413 22.046379 15.959659 15.955723 15.958221 15.960752 15.952886 15.953507 15.956100 15.954578 15.954888 15.956161 15.955827 15.956506 15.956509 2.432989 2.754473 2.059022 1.459298 1.435820 1.666614 1.520052 1.605955 1.521062 1.333210 1.494865 1.757361 1.552798 1.499612 1.556536 1.319111 1.340728 1.544022 1.270227 1.156519 1.157181 1.473894 1.707265 1.152028 1.278039 1.264100 1.221825 1.284335 1.143188 1.660418 1.233067 1.172102 1.251981 1.422348 1.532937 1.406587 1.279147 1.439165 2.038329 2.369651 1.921275 1.326187 1.439591 1.564788 1.436884 2.367708 1.880910 1.448586 1.466987 1.476615 1.376608 1.326635 1.110729 1.267121 1.156590 1.311657 1.048853 1.093795 1.105478 1.109926 1.580214 1.184781 1.284671 1.050515 1.304904 1.354562 1.022760 1.417015 1.543875 1.316688 1.378144 1.380437 1.784544 1.311122 1.392598 1.264076 1.447263 1.265401 1.367759 1.443474 1.847092 1.380856 1.510230 1.760677 1.578888 1.573197 1.959025 1.879449 1.582365 1.853338 1.637035 1.776983 1.967396 2.085167 1.855239 1.957228 2.237439 1.783594 1.791711 2.006398 2.150510 2.480801 1.966508 2.280412 2.309346 2.371500 2.158246 2.033636 1.855266 2.232834 2.120720 2.413496 1.923406 2.152730 2.122064 2.456242 1.940803 2.892512 2.130575 2.485533 2.408989 2.239416 2.628172 2.185005 2.516551 2.668175 2.780045 2.925170 2.964986 2.783477 2.761489 2.941832 2.935087 2.991945 3.028821 2.762767 2.978717 3.067462 2.938866 2.697559 2.574450 2.692673 2.698816 2.597740 2.665920 2.634644 2.612961 2.635485 2.754522 2.860013 2.894334 2.830411 2.719557 3.076303 2.734472 2.953169 3.558898 2.890027 2.939564 3.032654 5.130130 5.349618 57.408070 57.396181 57.409505 57.396107 57.405588 57.410270 57.398012 57.400662 57.408333 57.388702 57.386999 57.390068 57.387598 80.073970 105.842256 105.846827 7.063312835754D+02 PT3114.200S 2017-11-25T21:11:40.000+01:00 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 O O N 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 -0.323513 -0.228436 -0.370703 0.390297 -0.596770 -0.628928 0.095880 0.321943 -0.788016 -0.790216 0.267383 -0.449896 -0.415830 -0.202360 0.262607 -0.618014 0.229368 0.282067 0.233940 0.229565 0.228282 0.217420 0.215745 0.213759 0.217876 0.230877 0.246278 0.253319 0.227588 0.321557 0.267633 0.228325 0.230976 0.00000 -9.93488 -9.90999 -9.90405 -9.90369 -9.90192 -9.90033 -9.89716 -9.89070 -9.88726 -9.87705 -9.87568 -1.00598 -0.93116 -0.85538 -0.78908 -0.74283 -0.68753 -0.67793 -0.65211 -0.62078 -0.60965 -0.60064 -0.56162 -0.53084 -0.52006 -0.49130 -0.47943 -0.43553 -0.42793 -0.42351 -0.41030 -0.40013 -0.39731 -0.38610 -0.37840 -0.36809 -0.36421 -0.35966 -0.35326 -0.34473 -0.34410 -0.32077 -0.31754 -0.30768 -0.30064 -0.29669 -0.27991 -0.27521 -0.27125 -0.25832 -0.22991 -0.22314 -0.20537 -0.20430 -0.03066 -0.02729 -0.00265 0.05066 0.07210 0.08293 0.09914 0.10230 0.10462 0.11962 0.12473 0.12597 0.13350 0.13961 0.14190 0.14281 0.14646 0.14971 0.16116 0.16602 0.17077 0.17175 0.17440 0.18171 0.20235 0.20349 0.21495 0.21808 0.22179 0.22917 0.23725 0.23965 0.24434 0.25380 0.26298 0.27370 0.28504 0.28648 0.29546 0.30595 0.30963 0.31633 0.32342 0.33631 0.34850 0.35107 0.35260 0.36560 0.36822 0.38209 0.39515 0.40046 0.40678 0.40990 0.41651 0.42540 0.43433 0.43643 0.45084 0.46060 0.47340 0.48861 0.49464 0.50960 0.51509 0.53996 0.54145 0.55494 0.55757 0.58484 0.58857 0.61923 0.62866 0.63140 0.63992 0.66280 0.67304 0.72170 0.73234 0.76092 0.76583 0.80590 0.81037 0.84557 0.85222 0.85879 0.88654 0.90677 0.91929 0.93384 0.95056 0.97166 0.97899 0.98325 0.99940 1.02099 1.05628 1.05996 1.07187 1.08759 1.09460 1.10983 1.14080 1.14463 1.15189 1.16058 1.18118 1.20257 1.22477 1.24691 1.26550 1.29574 1.30783 1.36819 1.38822 1.44651 1.48542 1.68823 1.75083 22.31774 22.37563 22.53075 22.53868 22.56270 22.60266 22.64908 22.65815 22.67208 22.69225 22.70644 22.73347 22.81173 31.46181 41.54136 41.54982 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 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0.51215 0.27045 0.50681 0.23213 0.50965 0.26388 0.51263 0.26800 0.51067 0.25535 0.51144 0.28053 0.51155 0.28066 0.51118 0.27875 0.51106 0.27748 0.51116 0.27156 0.51620 0.24191 0.51230 0.24096 0.51604 0.25872 0.49036 0.17833 0.50472 0.22400 0.51116 0.25836 0.51145 0.26009 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 O O N 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 -0.341192 -0.265219 -0.373794 0.329864 -0.561064 -0.601222 0.147454 0.328620 -0.733996 -0.762980 0.227158 -0.458323 -0.394642 -0.207314 0.282628 -0.604288 0.217397 0.261061 0.226463 0.219369 0.233983 0.208034 0.207795 0.210067 0.211459 0.217279 0.241891 0.246738 0.225243 0.331309 0.271283 0.230479 0.228459 0.00000 4.52873685e-01 4.50643858e-01 6.94211798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1511 1.1454 1.7645 2.3980 -75.8003 -88.9039 -99.6907 5.5984 8.4399 0.2033 12.3314 -0.7723 -11.5591 5.5984 8.4399 0.2033 85.3458 -45.0789 9.1105 11.0752 12.7865 17.7641 6.5093 -3.6647 9.8654 0.6397 -2925.0724 -1608.8858 -446.5010 108.1925 -9.9037 9.9245 101.6083 -51.8155 125.5958 -799.6862 -636.9828 -376.2668 51.5023 -21.4818 -8.0858 0 -709.8820826 7.164E-9 2.333E-5 9.1680577,-0.574182,-8.5938757,4.1622758,6.2748928,0.151173 C01 [X(C13H17N1O2)] 0.4528737 0.4506439 0.6942118 @ -0.000006112 0.000069614 0.000016869 0.000025757 0.000011304 0.000012576 0.000082126 -0.000006623 0.000022491 0.000004734 0.000006787 -0.000024587 -0.000033454 0.000013451 -0.000001043 0.000005455 0.000033035 0.000019511 0.000027921 -0.000004635 0.000020828 -0.000035019 -0.000015950 -0.000004410 0.000002352 -0.000013708 0.000004216 0.000003720 -0.000027146 0.000023296 0.000039272 -0.000025806 0.000011429 -0.000007847 0.000011123 -0.000019056 -0.000013647 -0.000023850 -0.000019106 0.000027157 -0.000038059 0.000005581 -0.000097557 -0.000020330 -0.000078235 0.000017517 0.000029641 -0.000034390 0.000006719 0.000009878 0.000002179 0.000004739 0.000001308 0.000004630 -0.000003595 -0.000003497 -0.000017136 -0.000009562 -0.000000444 0.000005147 0.000007233 -0.000018269 0.000016477 0.000009613 0.000019899 0.000015588 -0.000028661 0.000000009 0.000005422 -0.000031214 0.000002496 0.000003908 0.000007249 0.000023012 0.000011150 0.000003370 0.000000963 -0.000020711 -0.000016486 -0.000012840 -0.000000944 0.000018363 -0.000006673 0.000000185 0.000003182 -0.000014971 -0.000006363 0.000008956 -0.000021544 0.000007179 -0.000006721 0.000000804 0.000012015 -0.000005202 -0.000001775 0.000019036 -0.000010359 0.000022795 -0.000013735 202.1445999999999 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000213974 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10290.inp" -scrdir="/scratch/" chk=000213974-Freq.chk nprocshared=4 mem=3GB #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 000213974 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000210 0.000053 0.101991 0.022575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.913631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.2804058682 194 452 194 59 59 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 33 33 33 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382377 0.000000 2.261937 2.354486 0.000000 4.583764 4.631696 5.936585 0.000000 3.158771 3.138640 4.379415 1.572031 0.000000 4.885736 5.026950 6.590021 1.572063 2.463892 0.000000 2.485168 3.132222 4.347497 2.434219 1.517256 2.404640 0.000000 3.765078 4.332231 5.735716 2.440842 2.415536 1.521632 1.420547 0.000000 5.051603 5.655197 6.467135 1.551642 2.551811 2.548146 3.205672 3.202204 0.000000 5.741545 5.238607 6.708604 1.543272 2.585177 2.587951 3.761562 3.772194 2.535994 0.000000 1.431294 2.857603 3.606469 3.806648 2.656022 3.729797 1.406246 2.433965 4.377391 5.113857 0.000000 4.256612 5.112609 6.404205 3.807778 3.753704 2.648047 2.464158 1.408525 4.360122 5.118607 2.828220 0.000000 2.419667 3.931673 4.575322 4.805851 3.913025 4.324387 2.451789 2.817684 5.287657 6.183694 1.411948 2.457045 0.000000 3.721596 4.940114 5.906938 4.800100 4.333024 3.899056 2.831161 2.435139 5.274135 6.180264 2.440682 1.417316 1.412841 0.000000 1.428494 1.252769 1.375171 4.875936 3.310693 5.355007 3.123869 4.472310 5.596050 5.715656 2.465417 5.158626 3.543816 4.773233 0.000000 3.667175 2.920781 1.464343 6.845469 5.308701 7.599253 5.516426 6.893956 7.483664 7.358829 4.922945 7.642622 5.909256 7.208243 2.484989 0.000000 3.018431 3.283526 3.925931 2.238291 1.106684 3.409149 2.201250 3.294761 2.643112 3.107600 2.958771 4.549210 4.307746 4.946339 3.147315 4.849706 0.000000 3.434207 2.577604 4.238657 2.227392 1.107798 2.979243 2.156756 3.021284 3.480342 2.664891 3.100669 4.306324 4.364170 4.843384 3.136777 4.923993 1.778447 0.000000 5.401219 5.087857 6.948774 2.214373 2.961949 1.109874 2.996854 2.168149 3.471237 2.651263 4.264885 3.112236 4.827348 4.359708 5.654858 7.822896 4.015973 3.082540 0.000000 5.745581 6.101526 7.553082 2.238969 3.412949 1.106121 3.295253 2.205662 2.643495 3.104649 4.537190 2.937622 4.946580 4.294262 6.350263 8.616540 4.225512 4.032841 1.782795 0.000000 4.603228 5.654742 6.252000 2.204678 2.772288 2.765878 2.931905 2.921541 1.105761 3.506676 3.878129 3.853714 4.621663 4.604674 5.404302 7.420463 2.797491 3.847327 3.839393 2.798600 0.000000 5.206721 5.758779 6.296921 2.203178 2.831426 3.522779 3.777163 4.097040 1.106420 2.792265 4.823636 5.304380 5.885260 6.082397 5.618810 7.210169 2.509175 3.671389 4.350911 3.722813 1.789782 0.000000 6.101782 6.660605 7.568526 2.203401 3.525736 2.829699 4.100501 3.774951 1.106383 2.790736 5.317797 4.798875 6.094410 5.869109 6.667337 8.571258 3.722384 4.361981 3.667123 2.509809 1.790347 1.789177 0.000000 6.697000 6.304358 7.780755 2.198986 3.551648 2.869003 4.558963 4.281204 2.791540 1.106733 5.952696 5.513276 6.903782 6.713655 6.771106 8.460571 4.072705 3.730912 2.887877 3.003479 3.810128 3.147752 2.589117 0.000000 5.894890 5.343761 6.552761 2.198196 2.864491 3.553039 4.271116 4.567404 2.792354 1.106504 5.516860 5.958127 6.720739 6.901125 5.743300 7.080427 3.006611 2.893663 3.715541 4.070450 3.811072 2.591781 3.147066 1.786163 0.000000 5.836957 4.919332 6.679091 2.199128 2.829786 2.834886 3.913082 3.928382 3.509669 1.106135 5.209330 5.224977 6.256049 6.257675 5.619784 7.204603 3.528295 2.488791 2.475193 3.526005 4.370738 3.812144 3.811203 1.790056 1.788130 0.000000 5.352100 6.115732 7.494351 4.337417 4.596065 2.940481 3.458601 2.181893 4.823468 5.525628 3.924016 1.095796 3.449662 2.185301 6.234333 8.714959 5.443426 5.129423 3.270757 2.882010 4.369161 5.859929 5.031000 5.723621 6.463509 5.628071 0.000000 2.607797 4.280897 4.514567 5.826999 4.813526 5.415945 3.433638 3.911905 6.246964 7.192896 2.167020 3.456012 1.094375 2.191174 3.716203 5.837200 5.068085 5.202357 5.899864 6.031248 5.527022 6.760981 7.088032 7.952887 7.663977 7.247675 4.364181 0.000000 4.589193 5.859417 6.730022 5.830905 5.427377 4.817304 3.926615 3.431362 6.238277 7.201572 3.430655 2.183500 2.171398 1.095523 5.663230 8.031148 6.028136 5.920774 5.222177 5.073762 5.511306 7.077063 6.752869 7.671675 7.958688 7.263943 2.519648 2.519251 0.000000 2.317432 3.222461 1.020113 6.294798 4.792009 6.945908 4.631962 6.001303 6.607711 7.204448 3.747886 6.570844 4.580545 5.958185 2.052962 2.169953 4.223567 4.863692 7.435538 7.827953 6.253112 6.407120 7.710096 8.238280 7.036430 7.303801 7.665653 4.385723 6.717446 0.000000 3.925262 2.458032 2.086117 6.565648 5.068583 7.280231 5.383184 6.693811 7.399661 6.915764 4.969744 7.506438 6.007121 7.201612 2.537944 1.101548 4.774999 4.473935 7.357079 8.344318 7.461558 7.182177 8.450628 8.021750 6.673981 6.616155 8.538664 6.062943 8.059660 3.017963 0.000000 4.266537 3.647768 2.133486 7.833536 6.275658 8.482586 6.316827 7.663483 8.480998 8.396295 5.551071 8.275863 6.351089 7.689767 3.196266 1.106031 5.865650 5.890944 8.684628 9.502267 8.348277 8.246544 9.574536 9.498504 8.160292 8.202080 9.347956 6.102550 8.412358 2.587249 1.791984 0.000000 4.301421 3.701636 2.130145 7.082769 5.618476 8.024225 6.041552 7.447606 7.581123 7.494832 5.579593 8.305306 6.665652 7.955951 3.231617 1.105517 4.983153 5.285669 8.304034 9.007463 7.577917 7.150034 8.658174 8.581148 7.059104 7.430202 9.377879 6.644677 8.823965 2.569267 1.793722 1.799458 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,14,12,13,6,5,8,7,11,15,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1/rA:33OO1NCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s7;s8;s11;s12s13;s1s2s3;s3;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7276432 0.3740636 0.2754712 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= 8515 NPrTT= 43165 LenC2= 7814 LenP2D= 25847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.28D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.513588914116 -709.427868523611 0.085720390505 -709.723168006580 -0.295299482969 -709.738553718678 -0.015385712098 -709.864920819889 -0.126367101211 -709.881181568979 -0.016260749090 -709.881781413778 -0.000599844799 -709.882015155742 -0.000233741964 -709.882021624897 -0.000006469155 -709.882036144266 -0.000014519369 -709.882036004858 0.000000139408 -709.882036501662 -0.000000496804 -709.882036536067 -0.000000034405 -709.882036543334 -0.000000007267 -709.882036543974 -0.000000000641 -709.882036544075 -0.000000000101 -709.882036544068 0.000000000008 -709.882036544065 0.000000000003 -709.882036544 18 7.063314813104e+02 -3.854984540951e+03 1.338490617228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615102. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 2.61D+02 8.96D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 7.14D+01 2.04D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 2.34D-01 4.56D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 5.47D-05 7.64D-04. 57 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 5.57D-09 7.92D-06. 5 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 4.89D-13 5.33D-08. 3 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 3.45D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.291 7.356 166.492 -13.388 1.821 104.037 302.283 14.528 283.871 -43.931 10.990 191.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1939.500S 2017-11-25T21:20:35.000+01:00 -18.80137 -18.74485 -14.03426 -10.04561 -9.95797 -9.93488 -9.90999 -9.90405 -9.90369 -9.90193 -9.90033 -9.89715 -9.89070 -9.88726 -9.87705 -9.87568 -1.00598 -0.93115 -0.85537 -0.78908 -0.74283 -0.68753 -0.67794 -0.65211 -0.62078 -0.60966 -0.60064 -0.56162 -0.53083 -0.52006 -0.49130 -0.47943 -0.43553 -0.42792 -0.42351 -0.41030 -0.40013 -0.39731 -0.38610 -0.37840 -0.36809 -0.36421 -0.35965 -0.35326 -0.34473 -0.34410 -0.32077 -0.31755 -0.30768 -0.30064 -0.29670 -0.27991 -0.27522 -0.27125 -0.25832 -0.22990 -0.22313 -0.20536 -0.20429 -0.03066 -0.02729 -0.00265 0.05066 0.07210 0.08293 0.09914 0.10230 0.10462 0.11963 0.12473 0.12597 0.13350 0.13959 0.14189 0.14281 0.14647 0.14971 0.16115 0.16602 0.17076 0.17176 0.17440 0.18171 0.20235 0.20349 0.21494 0.21808 0.22179 0.22918 0.23722 0.23965 0.24432 0.25380 0.26298 0.27368 0.28500 0.28649 0.29545 0.30595 0.30962 0.31631 0.32342 0.33630 0.34850 0.35107 0.35262 0.36560 0.36821 0.38206 0.39513 0.40047 0.40678 0.40990 0.41655 0.42536 0.43431 0.43637 0.45085 0.46061 0.47342 0.48863 0.49465 0.50960 0.51510 0.53998 0.54149 0.55497 0.55759 0.58483 0.58860 0.61924 0.62868 0.63146 0.63992 0.66281 0.67303 0.72174 0.73237 0.76091 0.76582 0.80594 0.81039 0.84557 0.85222 0.85879 0.88653 0.90679 0.91929 0.93384 0.95056 0.97166 0.97902 0.98324 0.99941 1.02100 1.05629 1.05997 1.07186 1.08758 1.09460 1.10985 1.14079 1.14461 1.15189 1.16061 1.18122 1.20257 1.22476 1.24691 1.26551 1.29574 1.30784 1.36815 1.38822 1.44651 1.48540 1.68824 1.75083 22.31774 22.37564 22.53075 22.53868 22.56270 22.60266 22.64907 22.65815 22.67208 22.69225 22.70644 22.73347 22.81173 31.46181 41.54137 41.54983 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 O O N 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 -0.341167 -0.265203 -0.373788 0.330149 -0.561081 -0.601259 0.147417 0.328684 -0.734103 -0.762923 0.227124 -0.458483 -0.394644 -0.207342 0.282614 -0.604344 0.217370 0.261078 0.226460 0.219356 0.233968 0.208030 0.207815 0.210041 0.211434 0.217278 0.241927 0.246776 0.225257 0.331306 0.271309 0.230482 0.228461 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 O O N C C C C C C C C C C C C C -0.341167 -0.265203 -0.042482 0.330149 -0.082633 -0.155443 0.147417 0.328684 -0.084290 -0.124169 0.227124 -0.216556 -0.147868 0.017915 0.282614 0.125909 0.00000 -5.05313702e-01 -3.01581182e-01 7.37445515e-01 1.82291176e+02 7.35596392e+00 1.66492135e+02 -1.33884137e+01 1.82081177e+00 1.04037226e+02 -12.4939 -5.5838 -0.0007 -0.0005 -0.0003 2.9727 38.5874 54.3913 71.2163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5721 54.3661 71.1242 77.7897 95.1646 127.5493 151.4165 199.7693 218.4736 223.8085 240.3222 258.9353 278.6424 298.4821 318.6966 345.9241 383.7698 393.8131 466.7877 495.2020 507.0589 528.8123 576.4561 582.9727 613.2695 660.1707 688.6810 706.6924 719.4359 769.9071 787.8703 824.4148 870.1225 887.6909 900.4037 907.2887 922.2056 934.6937 963.8823 970.0889 973.2996 1015.0696 1054.9767 1082.9703 1096.6820 1126.7146 1130.1968 1146.6536 1160.1753 1170.7775 1182.4366 1195.3316 1208.0068 1232.1673 1241.3252 1274.3523 1278.2944 1302.1637 1373.1508 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