Gaussian 09 GINC-KIMIK2030 CBGUSER 000263378 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,3,4,6,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.1/rA:33O1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s2;s2;s6;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28451.inp" -scrdir="/scratch/" chk=000263378.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 000263378 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 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 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 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 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 3 4 8 9 5 16 17 7 18 19 6 20 21 7 10 22 11 12 23 24 25 26 27 28 13 29 14 30 15 31 15 32 33 1.2104 1.5519 1.5476 1.5301 1.5419 1.5311 1.1062 1.1063 1.516 1.1096 1.1085 1.5387 1.1098 1.1063 1.5278 1.5267 1.1205 1.4009 1.4074 1.0943 1.0955 1.0967 1.0992 1.0978 1.094 1.3995 1.0919 1.3955 1.0889 1.3961 1.0892 1.3991 1.0884 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 16 2 2 2 7 7 18 3 3 3 6 6 20 5 5 5 7 7 10 1 1 4 2 2 11 2 2 2 23 23 24 6 6 6 26 26 27 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 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 4 8 9 8 9 9 5 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 7 10 22 10 22 22 4 6 6 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 107.9697 110.0229 109.7593 112.9725 108.0278 108.0459 111.555 109.5105 110.2191 110.2004 109.688 105.4931 113.1827 110.4168 109.7232 109.8079 108.5098 104.85 111.6528 109.835 110.0991 109.8096 109.523 105.7512 109.7249 111.3333 108.9462 111.0017 106.8853 108.8215 120.827 123.2958 115.8322 122.7073 118.7342 118.5542 111.9838 111.7951 111.0565 107.3067 107.5658 106.8684 110.978 111.6436 111.7259 106.1637 108.138 107.9509 120.6003 121.0252 118.3737 120.8294 119.9403 119.2303 120.4274 119.5139 120.0586 120.1609 119.9059 119.9332 119.4276 120.3397 120.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 5 5 10 10 22 22 5 5 5 7 7 7 22 22 22 2 2 12 12 2 2 11 11 8 8 29 29 8 8 30 30 11 11 31 31 12 12 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 7 18 19 7 18 19 7 18 19 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 6 20 21 6 20 21 6 20 21 1 6 1 6 1 6 7 10 22 7 10 22 7 10 22 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 58.097 -64.1691 -179.7958 -65.6065 172.1274 56.5007 175.6269 53.3608 -62.2659 -52.5321 -176.0879 68.8274 69.3686 -54.1872 -169.272 -171.1726 65.2716 -49.8131 124.8688 -55.8887 4.1298 -176.6277 -115.3186 63.9239 -61.3326 59.1275 178.3908 56.1611 176.6212 -64.1155 178.6889 -60.8509 58.4123 -60.4211 61.6399 177.6986 61.4473 -176.4917 -60.433 177.1662 -60.7729 55.2859 -131.8887 50.4714 -7.9989 174.3612 106.0709 -71.5691 53.1554 176.4383 -63.5444 -68.9202 54.3627 174.38 175.3673 -61.3498 58.6675 133.4489 -48.9758 9.9711 -172.4535 -108.5627 69.0126 -175.4299 -57.2068 63.794 -52.8791 65.344 -173.6552 64.4792 -177.2978 -56.2969 179.3915 -0.9382 0.1477 179.818 -179.3813 0.6384 -0.1069 179.9127 -0.1075 179.8025 -179.7863 0.1237 0.0249 -179.9922 -179.9946 -0.0117 0.0227 -179.991 -179.8869 0.0995 0.0182 -179.9681 -179.9647 0.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 8001 NPrTT= 40272 LenC2= 7618 LenP2D= 25963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.15D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00236 0.00447 0.00553 0.00590 0.01000 0.01572 0.01648 0.02045 0.02093 0.02103 0.02113 0.02121 0.02127 0.02132 0.02247 0.02407 0.03437 0.03792 0.04055 0.04529 0.04812 0.04905 0.05307 0.05420 0.05474 0.05538 0.05554 0.05607 0.05962 0.06395 0.07441 0.07722 0.08245 0.08298 0.09208 0.09569 0.11014 0.13011 0.14945 0.15587 0.15863 0.15930 0.15992 0.16000 0.16000 0.16000 0.16001 0.16012 0.16044 0.16116 0.16519 0.18334 0.19879 0.22002 0.22012 0.24083 0.25101 0.25598 0.26709 0.27123 0.27703 0.28284 0.28848 0.29749 0.30464 0.30590 0.31344 0.32163 0.32636 0.32781 0.32935 0.32990 0.33027 0.33455 0.33732 0.33990 0.34115 0.34255 0.34332 0.34574 0.34906 0.34997 0.35097 0.35174 0.36086 0.41555 0.42614 0.45279 0.45942 0.46090 0.47406 0.81205 RFO step: Lambda=-1.92832872D-07. 1 2 3 0.00141995 0.00000176 0.00000000 0.00000163 0.00000018 0.00000018 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 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.38415 2.95497 2.95504 2.92729 2.94099 2.91628 2.09783 2.09001 2.89263 2.08647 2.09820 2.94742 2.09297 2.09144 2.89921 2.90664 2.10676 2.68201 2.68875 2.09125 2.08736 2.08856 2.08451 2.08732 2.08870 2.67443 2.06697 2.66526 2.07252 2.66672 2.07108 2.67366 2.07131 2.07056 1.87198 1.92556 1.91412 1.96575 1.88331 1.90223 1.96427 1.89051 1.91790 1.91148 1.91547 1.86119 1.99573 1.95272 1.86557 1.90387 1.86884 1.87073 1.96030 1.91538 1.92108 1.90278 1.89523 1.86655 1.91087 1.97026 1.85935 1.96581 1.84368 1.90649 2.12168 2.13905 2.02230 2.15021 2.07943 2.05341 1.93041 1.94474 1.93445 1.88332 1.89030 1.87851 1.94104 1.93045 1.92865 1.87083 1.89879 1.89238 2.11259 2.10515 2.06542 2.12037 2.09134 2.07147 2.10411 2.08345 2.09561 2.09728 2.09046 2.09544 2.07861 2.10274 2.10183 0.98633 -1.12958 3.12665 -1.16052 3.00675 0.97979 3.02719 0.91127 -1.11569 -0.90135 -3.07680 1.16354 1.22047 -0.95498 -2.99782 -2.96234 1.14539 -0.89744 2.13927 -1.02097 0.04817 -3.11207 -2.04129 1.08166 -1.00543 1.08942 -3.10228 1.02829 3.12314 -1.06856 -3.11508 -1.02023 1.07126 -1.03710 1.08246 3.13216 1.06680 -3.09682 -1.04713 3.10441 -1.05922 0.99048 -2.27759 0.88191 -0.07644 3.08306 1.94255 -1.18113 0.91036 3.11525 -1.07549 -1.21639 0.98850 3.08095 3.03906 -1.03924 1.05321 2.31749 -0.84220 0.11007 -3.04962 -1.96972 1.15377 3.13311 -1.07332 1.02238 -0.97487 1.10189 -3.08560 1.06799 -3.13844 -1.04274 3.12303 -0.02559 -0.00018 3.13439 -3.12610 0.01408 -0.00213 3.13806 0.00206 3.13940 -3.13266 0.00468 0.00256 -3.14064 -3.13764 0.00234 -0.00164 3.13983 -3.13895 0.00252 -0.00063 3.14109 -3.14061 0.00111 -0.00011 -0.00002 -0.00003 0.00010 -0.00001 -0.00003 0.00004 -0.00001 0.00008 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00014 0.00001 -0.00004 0.00000 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00006 0.00001 -0.00007 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.95509 2.92763 2.94088 2.91618 2.09796 2.08998 2.89283 2.08655 2.09814 2.94753 2.09301 2.09147 2.89964 2.90662 2.10654 2.68204 2.68887 2.09143 2.08748 2.08866 2.08464 2.08740 2.08885 2.67450 2.06701 2.66528 2.07258 2.66679 2.07113 2.67373 2.07139 2.07063 1.87189 1.92575 1.91420 1.96571 1.88313 1.90225 1.96438 1.89042 1.91791 1.91140 1.91544 1.86126 1.99560 1.95277 1.86535 1.90406 1.86865 1.87106 1.96017 1.91550 1.92108 1.90285 1.89505 1.86667 1.91041 1.97030 1.85943 1.96569 1.84383 1.90683 2.12209 2.13917 2.02180 2.15027 2.07943 2.05334 1.93048 1.94455 1.93454 1.88331 1.89033 1.87852 1.94107 1.93050 1.92854 1.87081 1.89858 1.89264 2.11261 2.10513 2.06542 2.12043 2.09132 2.07143 2.10414 2.08343 2.09561 2.09727 2.09047 2.09544 2.07858 2.10277 2.10184 0.98615 -1.12968 3.12650 -1.16072 3.00663 0.97962 3.02679 0.91095 -1.11605 -0.90168 -3.07732 1.16274 1.22031 -0.95534 -2.99846 -2.96262 1.14492 -0.89820 2.14041 -1.01980 0.04930 -3.11091 -2.03992 1.08306 -1.00547 1.08929 -3.10246 1.02810 3.12286 -1.06890 -3.11541 -1.02065 1.07078 -1.03734 1.08230 3.13222 1.06647 -3.09707 -1.04715 3.10411 -1.05944 0.99049 -2.27530 0.88313 -0.07403 3.08440 1.94534 -1.17941 0.91134 3.11575 -1.07450 -1.21552 0.98888 3.08182 3.03984 -1.03894 1.05399 2.31497 -0.84364 0.10793 -3.05068 -1.97230 1.15227 3.12946 -1.07694 1.01904 -0.97920 1.09759 -3.08961 1.06399 3.14078 -1.04642 3.12289 -0.02588 -0.00035 3.13406 -3.12597 0.01428 -0.00196 3.13829 0.00209 3.13939 -3.13248 0.00482 0.00254 -3.14068 -3.13772 0.00224 -0.00151 3.13977 -3.13878 0.00250 -0.00077 3.14113 -3.14073 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000021 0.007656 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.180078e-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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 3 4 8 9 5 16 17 7 18 19 6 20 21 7 10 22 11 12 23 24 25 26 27 28 13 29 14 30 15 31 15 32 33 1.2616 1.5637 1.5637 1.5491 1.5563 1.5432 1.1101 1.106 1.5307 1.1041 1.1103 1.5597 1.1076 1.1067 1.5342 1.5381 1.1148 1.4193 1.4228 1.1066 1.1046 1.1052 1.1031 1.1046 1.1053 1.4152 1.0938 1.4104 1.0967 1.4112 1.096 1.4148 1.0961 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 3 4 4 8 2 2 2 5 5 16 2 2 2 7 7 18 3 3 3 6 6 20 5 5 5 7 7 10 1 1 4 2 2 11 2 2 2 23 23 24 6 6 6 26 26 27 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 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 4 8 9 8 9 9 5 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 7 10 22 10 22 22 4 6 6 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 107.2563 110.3262 109.6712 112.6291 107.9055 108.9899 112.5443 108.3182 109.8878 109.5195 109.7486 106.6381 114.347 111.8826 106.8895 109.0839 107.0769 107.1852 112.3168 109.743 110.0695 109.0215 108.5886 106.9454 109.4847 112.8875 106.5331 112.6325 105.6352 109.2337 121.5635 122.5588 115.8694 123.1978 119.1423 117.6516 110.6046 111.4257 110.8359 107.9064 108.3061 107.6307 111.2131 110.6069 110.5034 107.1907 108.7927 108.4255 121.0423 120.6163 118.3401 121.4885 119.825 118.6864 120.5567 119.3731 120.0697 120.1652 119.7748 120.06 119.0954 120.4783 120.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 4 4 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 5 5 10 10 22 22 5 5 5 7 7 7 22 22 22 2 2 12 12 2 2 11 11 8 8 29 29 8 8 30 30 11 11 31 31 12 12 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 7 18 19 7 18 19 7 18 19 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 6 20 21 6 20 21 6 20 21 1 6 1 6 1 6 7 10 22 7 10 22 7 10 22 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 56.5127 -64.7202 179.1437 -66.4928 172.2742 56.1381 173.445 52.2121 -63.924 -51.6437 -176.2879 66.6662 69.9278 -54.7164 -171.7623 -169.7295 65.6263 -51.4196 122.5713 -58.4972 2.7599 -178.3085 -116.9571 61.9745 -57.6071 62.419 -177.7478 58.9167 178.9428 -61.224 -178.4807 -58.4546 61.3786 -59.4214 62.0204 179.4594 61.1233 -177.4349 -59.996 177.8695 -60.6887 56.7502 -130.4964 50.5296 -4.3798 176.6461 111.3002 -67.6739 52.1598 178.4907 -61.6212 -69.6939 56.637 176.5252 174.1253 -59.5438 60.3444 132.7826 -48.2545 6.3066 -174.7305 -112.8569 66.106 179.5138 -61.4965 58.578 -55.856 63.1337 -176.7918 61.1911 180.1807 -59.7447 178.9364 -1.4662 -0.0102 179.5872 -179.1125 0.8069 -0.1218 179.7976 0.1181 179.8744 -179.4882 0.2681 0.1467 -179.9456 -179.7735 0.1342 -0.094 179.8987 -179.8486 0.1441 -0.0363 179.971 -179.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,3,4,6,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.1/rA:33O1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s2;s2;s6;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.552017 0.000000 4.086602 1.551929 0.000000 2.375766 1.547571 2.507068 0.000000 3.534079 2.549265 1.531107 2.949085 0.000000 2.414497 3.035511 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3.432642 1.096092 2.181010 6.079641 4.501714 6.210875 6.878794 4.834742 6.108120 7.497403 6.110188 4.529208 5.288960 8.412291 7.026369 7.935975 5.008158 2.481177 4.344361 0.000000 6.639884 5.508410 6.219613 6.312195 6.298359 7.041071 6.506399 3.960238 6.163768 7.536278 3.448970 3.443520 2.181845 2.184603 1.095694 7.285878 6.019827 6.178400 7.354748 5.387707 7.055664 8.004918 7.252159 5.999847 6.062611 8.249987 6.802497 8.173424 4.333705 4.337192 2.516060 2.518776 0.000000 0.8995142 0.4549246 0.4029224 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= 185 185 185 185 185 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 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= 8001 NPrTT= 40272 LenC2= 7601 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.92D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.335722517305 -618.412218835813 -0.076496318509 -618.604413615823 -0.192194780010 -618.057521203885 0.546892411938 -618.606182201659 -0.548660997774 -618.668765996640 -0.062583794981 -618.669028256344 -0.000262259704 -618.669072419577 -0.000044163234 -618.669074627978 -0.000002208401 -618.668963978126 0.000110649852 -618.668964546345 -0.000000568219 -618.668964292499 0.000000253846 -618.668964651960 -0.000000359461 -618.668964656446 -0.000000004486 -618.668964656947 -0.000000000501 -618.668964657035 -0.000000000088 -618.668964657032 0.000000000003 -618.668964657 17 6.160697558323e+02 -3.468932786545e+03 1.218845184402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60605523e-01 1.05578035e+00 -5.75377714e-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 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 0.011192715 -0.068421122 0.033544952 0.002838098 0.010163739 0.001091139 -0.002994211 0.004413376 -0.004683562 -0.006621167 0.003398325 0.009114701 -0.001928911 0.004293310 -0.007574055 0.005378837 -0.004372267 -0.004032021 -0.004202879 0.058822480 -0.024092755 0.008163127 0.004998889 0.000430529 -0.003292278 0.002363393 0.002017302 0.006155871 -0.005884519 0.003020448 0.006040900 -0.005860123 0.007406318 -0.000450251 0.004306029 -0.002446359 -0.001384265 -0.008811966 0.004670337 -0.006396716 0.004140401 -0.006315530 -0.007794938 -0.006485558 -0.001571647 0.002377002 0.000528710 0.001922371 -0.000630352 -0.000309125 0.000469115 0.002192511 -0.001608515 -0.002363033 0.000619624 0.002069284 -0.004399309 0.001192459 0.000270241 0.001861825 0.001520766 0.000270389 -0.000058760 -0.005067608 -0.000891723 -0.000094593 0.007285941 0.004195734 0.000738344 -0.004118975 0.002468019 -0.004243502 -0.002472502 -0.002015487 0.005134235 0.002542147 -0.001161979 0.001768846 -0.004730834 -0.001806216 -0.000628705 0.002802847 0.002864552 -0.006248404 0.000575498 -0.000271720 0.000233140 -0.000158695 0.004138105 -0.002205616 -0.000419733 -0.004107515 0.001972694 -0.003738831 0.001709612 -0.003342812 -0.004475197 -0.003406753 -0.001095633 0.068421122 0.010782897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.676988490685 -618.677005911938 -0.000017421253 -618.677005788553 0.000000123385 -618.677005998498 -0.000000209945 -618.677006044809 -0.000000046311 -618.677006047804 -0.000000002995 -618.677006048140 -0.000000000336 -618.677006048166 -0.000000000026 -618.677006048152 0.000000000014 -618.677006048 9 6.153678973856e+02 -3.441889026873e+03 1.205754143989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.751775 -9.983097 -9.930366 -9.914270 -9.911703 -9.905679 -9.904026 -9.903970 -9.903332 -9.903185 -9.901320 -9.900143 -9.899375 -9.890453 -9.879525 -0.946369 -0.786315 -0.758902 -0.719417 -0.675046 -0.667056 -0.661486 -0.641413 -0.583514 -0.554571 -0.550824 -0.536553 -0.500161 -0.475247 -0.457195 -0.420920 -0.413108 -0.409903 -0.403053 -0.389044 -0.384868 -0.382944 -0.371178 -0.360926 -0.346873 -0.344551 -0.336594 -0.330470 -0.322819 -0.319237 -0.315738 -0.309647 -0.299282 -0.290967 -0.283205 -0.279471 -0.269565 -0.224188 -0.217867 -0.193434 -0.064095 -0.036554 -0.034520 0.071170 0.080620 0.091512 0.096719 0.103855 0.110273 0.122786 0.124494 0.127703 0.133227 0.138281 0.138602 0.139827 0.146495 0.157385 0.166581 0.170931 0.179636 0.184736 0.186918 0.191547 0.199919 0.204924 0.206159 0.215307 0.228253 0.232710 0.234881 0.242507 0.253936 0.260277 0.264593 0.273948 0.285332 0.288949 0.294052 0.306759 0.313056 0.323067 0.325399 0.344340 0.345838 0.352919 0.364993 0.370731 0.373104 0.377963 0.395946 0.399006 0.403259 0.413136 0.422192 0.427557 0.433748 0.448182 0.455203 0.459540 0.471556 0.485586 0.495711 0.502849 0.516214 0.528737 0.546668 0.559583 0.568167 0.580552 0.605957 0.617069 0.622348 0.632961 0.658154 0.663800 0.681143 0.707297 0.736722 0.773723 0.815528 0.832762 0.854935 0.862542 0.892145 0.909767 0.913622 0.932468 0.946581 0.970137 0.991637 1.000200 1.013054 1.035604 1.039753 1.058634 1.077545 1.082466 1.100493 1.110653 1.136051 1.153061 1.169235 1.175020 1.190661 1.200563 1.248880 1.259841 1.293134 1.315127 1.352983 1.394904 1.451246 1.481930 1.519216 1.699984 22.331224 22.453448 22.541580 22.561565 22.576616 22.612708 22.631905 22.652042 22.666151 22.678503 22.684283 22.699328 22.719925 22.788434 41.557039 29.116797 15.955955 15.959705 15.955106 15.957151 15.955556 15.954549 15.955824 15.955655 15.954526 15.957094 15.957409 15.954168 15.956030 15.956806 2.632034 1.403773 1.432120 1.419347 1.548593 1.586697 1.537162 1.389185 1.443350 1.418993 1.389654 1.445126 1.393773 1.260365 1.025980 1.227577 1.125328 1.209384 1.182453 1.284104 1.431791 1.204666 1.175844 1.329071 1.074338 1.502821 1.273707 1.224892 1.235868 1.192705 1.145915 1.407352 1.386975 1.250432 1.414152 1.418621 1.521086 1.137461 1.217541 2.281381 1.973905 1.440337 1.410123 1.106975 1.123748 1.556163 1.085202 1.197445 1.192839 1.113026 1.251864 1.162165 1.202199 1.327373 1.188913 1.121557 1.221070 1.360701 1.423900 1.139995 1.062728 1.105164 1.249559 1.222816 1.331221 1.081918 1.164114 1.125058 1.418723 1.372974 1.650716 1.264474 1.278632 1.431537 1.415382 1.271358 1.453255 1.616475 1.436251 1.565141 1.640424 1.557619 1.568937 1.461431 1.677750 1.866593 1.777013 1.647128 2.089200 1.871067 1.867747 2.138225 1.926004 1.872730 2.018449 1.909446 2.013421 2.033491 1.931458 2.041397 2.300373 2.093954 2.595726 1.975614 1.857188 2.361798 2.151525 1.873887 2.155498 2.191053 1.861629 2.362585 2.248245 2.735267 1.866538 2.177685 2.068959 2.691798 2.349116 2.515862 2.209331 2.640543 2.262385 2.732386 2.644111 3.038698 2.893895 3.037803 3.004930 2.949253 2.923706 2.971768 3.062430 3.028424 3.007889 2.802959 2.698027 2.830299 2.651533 2.609878 2.685368 2.584584 2.671197 2.692596 2.690676 2.774797 2.664777 2.774360 2.977075 2.804002 2.732872 2.912437 2.946744 3.069681 2.956135 5.199045 57.409931 57.416354 57.410448 57.406365 57.408528 57.400377 57.402422 57.387196 57.393497 57.394011 57.388339 57.393545 57.394336 57.382174 105.843071 6.153678973856D+02 PT1833.100S Tue Mar 6 15:15:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O 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 -0.168199 0.248576 -0.484329 -0.660891 -0.429430 -0.125398 0.162081 0.466087 -0.759259 -0.745335 -0.416621 -0.398961 -0.266740 -0.271644 -0.246530 0.199497 0.211821 0.244965 0.239281 0.229071 0.207687 0.220761 0.213486 0.223240 0.230730 0.239721 0.224807 0.213536 0.274258 0.231148 0.231951 0.228001 0.232634 0.00000 -9.90568 -9.90403 -9.90397 -9.90333 -9.90318 -9.90132 -9.90014 -9.89938 -9.89045 -9.87952 -0.94637 -0.78632 -0.75890 -0.71942 -0.67505 -0.66706 -0.66149 -0.64141 -0.58351 -0.55457 -0.55082 -0.53655 -0.50016 -0.47525 -0.45720 -0.42092 -0.41311 -0.40990 -0.40305 -0.38904 -0.38487 -0.38294 -0.37118 -0.36093 -0.34687 -0.34455 -0.33659 -0.33047 -0.32282 -0.31924 -0.31574 -0.30965 -0.29928 -0.29097 -0.28321 -0.27947 -0.26957 -0.22419 -0.21787 -0.19343 -0.06409 -0.03655 -0.03452 0.07117 0.08062 0.09151 0.09672 0.10386 0.11027 0.12279 0.12449 0.12770 0.13323 0.13828 0.13860 0.13983 0.14650 0.15739 0.16658 0.17093 0.17964 0.18474 0.18692 0.19155 0.19992 0.20492 0.20616 0.21531 0.22825 0.23271 0.23488 0.24251 0.25394 0.26028 0.26459 0.27395 0.28533 0.28895 0.29405 0.30676 0.31306 0.32307 0.32540 0.34434 0.34584 0.35292 0.36499 0.37073 0.37310 0.37796 0.39595 0.39901 0.40326 0.41314 0.42219 0.42756 0.43375 0.44818 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85914 0.97665 0.86543 1.07163 1.08455 1.20988 0.37861 0.25639 0.37221 1.17439 0.81392 0.72268 0.54050 0.84869 0.85959 0.85586 0.01625 -0.03346 -0.01971 1.17431 0.81413 0.72136 0.66374 0.90129 0.88075 0.87134 0.17008 0.14689 0.12265 1.17427 0.81403 0.72093 0.69942 0.88168 0.89800 0.90168 0.19198 0.16479 0.18983 1.17430 0.81418 0.72178 0.64489 0.88586 0.88517 0.88536 0.12499 0.13090 0.15741 1.17431 0.81406 0.72493 0.56717 0.87756 0.89683 0.85490 0.07944 0.06210 0.06699 1.17471 0.81374 0.79341 0.37953 0.72255 0.83831 0.86554 0.13654 0.03901 0.06126 1.17443 0.81387 0.75199 0.43851 0.86597 0.88556 0.81926 -0.04684 -0.18995 0.02998 1.17427 0.81422 0.72485 0.72023 0.91799 0.86997 0.91317 0.20752 0.16689 0.22577 1.17423 0.81433 0.72383 0.70924 0.91724 0.88348 0.91085 0.23132 0.14974 0.21119 1.17437 0.81399 0.75013 0.58286 0.90105 0.88728 0.82970 0.13659 0.08672 0.24808 1.17437 0.81403 0.75048 0.54241 0.88410 0.90591 0.82889 0.07801 0.22062 0.19989 1.17441 0.81410 0.75432 0.53563 0.87708 0.90758 0.81892 0.03434 0.17923 0.16041 1.17441 0.81411 0.75351 0.53678 0.89100 0.88884 0.82541 0.14269 0.02881 0.20517 1.17442 0.81416 0.75446 0.53974 0.89355 0.89245 0.81808 0.14429 0.06854 0.14415 0.51327 0.29523 0.51551 0.27059 0.51011 0.23937 0.50745 0.26383 0.51127 0.25957 0.51407 0.28091 0.50929 0.27880 0.51128 0.28203 0.51210 0.26699 0.50983 0.26174 0.50869 0.25553 0.50869 0.26665 0.51072 0.28392 0.51628 0.21041 0.51841 0.25788 0.51607 0.25591 0.51662 0.25981 0.51598 0.25546 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 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 -0.207019 0.221290 -0.466554 -0.636599 -0.424843 -0.118268 0.175411 0.457233 -0.734882 -0.725446 -0.410774 -0.398727 -0.256022 -0.260724 -0.243820 0.191503 0.213904 0.250520 0.228722 0.229168 0.205012 0.211908 0.206694 0.220902 0.228429 0.235784 0.224663 0.205363 0.273306 0.223711 0.228017 0.223573 0.228565 0.00000 -1.62199853e-01 1.14801998e+00 -6.27138643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4123 2.9180 -1.5940 3.3504 -87.8869 -90.6470 -91.7314 7.9746 -1.2416 1.7845 2.2015 -0.5585 -1.6430 7.9746 -1.2416 1.7845 -22.6475 -5.9311 5.3019 -21.8240 1.7408 -21.2953 -7.0007 5.2749 -1.6384 14.4005 -2451.0437 -1090.4121 -693.3219 79.8221 73.5703 54.1685 -20.6684 10.1340 -14.1083 -592.6186 -544.2683 -305.3428 5.4858 -5.4464 11.1551 0 -618.677006 4.273E-9 5.054E-5 1.6367739,-0.4152559,-1.221518,5.928932,-0.9230745,1.3266965 C01 [X(C14H18O1)] -0.1621999 1.14802 -0.6271386 @ -0.000036136 0.000063485 -0.000092687 0.000070501 0.000090069 -0.000023711 -0.000014548 -0.000031787 0.000009232 -0.000107104 0.000079762 -0.000010685 -0.000020101 0.000013819 0.000018027 0.000075583 0.000112292 -0.000201384 0.000064054 -0.000215120 0.000240204 -0.000030136 -0.000048866 0.000045272 0.000015056 -0.000061759 0.000035791 -0.000041027 -0.000029563 0.000016353 -0.000006365 0.000016040 -0.000009603 -0.000030269 -0.000021142 -0.000010157 -0.000009774 -0.000000066 -0.000010561 0.000015725 0.000030000 -0.000005565 -0.000011667 0.000003113 0.000004906 0.000035640 0.000018216 0.000024989 0.000010812 -0.000008824 0.000012778 -0.000005577 -0.000023462 0.000002474 0.000032508 -0.000014974 -0.000040081 -0.000012972 -0.000000484 0.000002760 0.000017059 0.000008347 -0.000000066 -0.000038607 -0.000034008 0.000036457 0.000046063 0.000028959 0.000021272 -0.000005353 0.000008278 -0.000013494 -0.000001957 -0.000007417 0.000027777 0.000025359 -0.000003648 -0.000001826 -0.000027253 -0.000016932 0.000000070 0.000014144 0.000017101 -0.000039574 0.000011709 -0.000009408 -0.000005678 0.000007720 0.000020564 -0.000009002 -0.000006794 -0.000009344 -0.000003936 -0.000014788 0.000023028 -0.000008563 -0.000021508 0.000003730 -0.000011790 184.14919999999995 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,3,4,6,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.1/rA:33O1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s2;s2;s6;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000263378 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,3,4,6,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.1/rA:33O1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s2;s2;s6;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2706.inp" -scrdir="/scratch/" chk=000263378-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 000263378 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 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 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 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 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 (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| 0.000486 0.000131 0.082339 0.030115 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.620139e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.0899737363 186 432 186 55 55 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 0 184.14919999999995 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,3,4,6,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.1/rA:33O1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s2;s2;s6;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635390 0.000000 4.157914 1.563704 0.000000 2.440610 1.563737 2.518170 0.000000 3.590027 2.584010 1.543226 2.961970 0.000000 2.455368 3.086709 2.577253 2.597338 1.559708 0.000000 1.261639 2.600379 2.942563 1.530714 2.526414 1.534195 0.000000 3.929661 1.549056 2.554910 2.590153 3.121640 3.802570 3.226321 0.000000 4.900862 1.556305 2.550620 2.522659 3.937984 4.458987 3.917749 2.527967 0.000000 2.830835 4.498160 3.952198 3.951331 2.581590 1.538128 2.556517 4.907288 5.945485 0.000000 3.449225 2.611776 3.697100 2.939638 3.836963 4.118273 3.219236 1.419258 3.630981 4.932270 0.000000 5.277182 2.563330 3.089820 3.911464 3.755366 4.819262 4.531286 1.422826 3.089487 5.849236 2.431682 0.000000 4.540219 3.908555 4.861268 4.353709 4.888091 5.290505 4.499920 2.467544 4.789758 5.873917 1.415247 2.809792 0.000000 6.048282 3.875789 4.414388 5.061089 4.822052 5.851393 5.515491 2.471842 4.392591 6.661516 2.818711 1.410394 2.436166 0.000000 5.747257 4.412788 5.162167 5.247852 5.315417 6.060273 5.510626 2.864544 5.109542 6.679313 2.454585 2.448760 1.411167 1.414841 0.000000 4.551457 2.183738 1.110123 2.764829 2.181459 2.828541 3.290356 3.501499 2.702243 4.262823 4.620595 4.068280 5.866015 5.438414 6.216909 0.000000 5.142375 2.201137 1.105984 3.492271 2.181324 3.530346 3.973131 2.765636 2.821312 4.756611 4.072528 2.747088 5.027199 4.025593 5.018736 1.777264 0.000000 2.553581 2.225156 3.504648 1.104111 3.964307 3.525558 2.160392 2.830747 2.830426 4.712732 2.793886 4.199631 4.129708 5.186650 5.166459 3.794452 4.375885 0.000000 3.073617 2.164932 2.761392 1.110316 3.366520 2.881059 2.138707 3.513096 2.636628 4.299905 4.026374 4.711178 5.440877 5.964690 6.277288 2.542801 3.765678 1.782213 0.000000 3.659445 2.845080 2.182421 3.364429 1.107551 2.187555 2.837924 2.785682 4.296774 2.795936 3.299607 3.279151 4.118902 4.101191 4.472954 3.097903 2.521263 4.188464 4.041887 0.000000 4.498237 3.540063 2.186006 3.969528 1.106741 2.181303 3.476740 4.101060 4.731313 2.811613 4.881059 4.503221 5.838103 5.522874 6.125826 2.519872 2.500502 5.013924 4.195593 1.779345 0.000000 3.080347 3.447652 2.792159 2.848589 2.159910 1.114846 2.125694 4.499586 4.558199 2.176807 4.973887 5.500600 6.235610 6.661269 6.986936 2.584706 3.780897 3.832537 2.683409 3.079119 2.470833 0.000000 5.184746 2.204301 2.778183 2.753831 4.188085 4.549473 4.135762 3.500507 1.106643 6.085548 4.567002 4.104087 5.808441 5.450220 6.187990 2.463693 3.163220 3.180281 2.395417 4.788736 4.850498 4.374223 0.000000 5.796779 2.213169 2.829217 3.505332 4.296881 5.126175 4.779164 2.774435 1.104582 6.574839 4.044620 2.785008 4.993516 4.039808 5.002493 3.066483 2.650808 3.849689 3.669479 4.554108 4.957020 5.268368 1.787857 0.000000 5.029664 2.206177 3.521960 2.776173 4.771175 5.105521 4.259566 2.789721 1.105219 6.542544 3.563925 3.439907 4.638772 4.544782 5.059447 3.724812 3.839829 2.632337 2.978841 5.013586 5.664158 5.264531 1.792901 1.783571 0.000000 2.707950 5.127580 4.764952 4.268832 3.542398 2.193273 2.795899 5.614374 6.510607 1.103074 5.483114 6.691678 6.450542 7.504281 7.404248 4.948193 5.669884 4.890163 4.509318 3.814395 3.819109 2.536342 6.570098 7.259129 7.004477 0.000000 2.873996 4.658937 4.270327 4.246490 2.852073 2.186734 2.843862 4.708095 6.192418 1.104563 4.518873 5.576143 5.246034 6.179975 6.039306 4.820711 4.958915 4.876221 4.832956 2.616370 3.196730 3.101061 6.516288 6.758254 6.714927 1.776807 0.000000 3.921807 5.128107 4.269475 4.773604 2.827691 2.185968 3.511827 5.592354 6.522944 1.105291 5.784613 6.364979 6.681726 7.188169 7.337796 4.477346 4.933862 5.640550 5.002359 3.129042 2.606059 2.517404 6.588629 7.048303 7.242030 1.795543 1.792620 0.000000 2.578992 2.846818 3.989652 2.551665 3.981927 3.832683 2.642163 2.189035 3.918030 4.573492 1.093791 3.434964 2.160781 3.912067 3.431571 4.768518 4.609371 2.195074 3.636988 3.599348 5.070364 4.650826 4.694051 4.574170 3.758575 4.923727 4.221193 5.549257 0.000000 5.929877 2.752141 2.909111 4.281735 3.835252 5.084508 5.012292 2.186195 2.951482 6.212966 3.432043 1.096731 3.906346 2.162644 3.433161 3.746109 2.236166 4.724282 4.878855 3.565879 4.396166 5.604990 3.832326 2.325094 3.527251 7.110391 6.078583 6.588420 4.354786 0.000000 4.685219 4.783805 5.773280 4.955662 5.648752 5.831787 4.930007 3.452694 5.690667 6.226492 2.173856 3.905701 1.095968 3.433175 2.177703 6.749687 6.034526 4.583554 6.053777 4.858797 6.607526 6.810770 6.672321 5.989639 5.432902 6.671022 5.504843 7.099754 2.472058 5.002297 0.000000 7.102661 4.737146 5.095074 6.037223 5.549233 6.722040 6.516531 3.458975 5.087569 7.510996 3.914760 2.173940 3.432642 1.096093 2.181010 6.079642 4.501714 6.210876 6.878794 4.834742 6.108121 7.497403 6.110189 4.529209 5.288961 8.412292 7.026369 7.935975 5.008158 2.481177 4.344361 0.000000 6.639884 5.508410 6.219613 6.312195 6.298358 7.041071 6.506399 3.960237 6.163768 7.536278 3.448970 3.443519 2.181846 2.184602 1.095694 7.285878 6.019826 6.178400 7.354747 5.387708 7.055664 8.004917 7.252159 5.999847 6.062611 8.249987 6.802497 8.173424 4.333705 4.337192 2.516060 2.518776 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,3,4,6,8,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,15.1/rA:33O1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s2;s2;s6;s8;s8;s11;s12;s13s14;s3;s3;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8995142 0.4549246 0.4029224 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= 8001 NPrTT= 40272 LenC2= 7601 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.92D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.356201030835 -618.470274125701 -0.114073094866 -618.575425100536 -0.105150974835 -617.871879152499 0.703545948037 -618.602596716208 -0.730717563710 -618.675912534808 -0.073315818600 -618.676684057183 -0.000771522375 -618.676812774066 -0.000128716883 -618.676818831709 -0.000006057643 -618.676982452892 -0.000163621183 -618.676982508233 -0.000000055341 -618.676982758668 -0.000000250435 -618.676983003620 -0.000000244952 -618.676983024178 -0.000000020558 -618.676983025771 -0.000000001593 -618.676983025877 -0.000000000106 -618.676983025929 -0.000000000052 -618.676983026 17 6.153679833236e+02 -3.441889265721e+03 1.205754325635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511285. 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= 17391 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= 7.21D-15 1.00D-09 XBig12= 2.24D+02 7.06D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 5.94D+01 1.42D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 1.12D-01 3.06D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 2.21D-05 4.03D-04. 51 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 5.64D-09 6.08D-06. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 8.31D-13 7.67D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 6.34D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.296 -8.889 148.214 11.193 10.347 121.421 255.789 -23.369 283.881 40.556 48.381 221.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2168.700S Tue Mar 6 15:24:40 2018 -18.75177 -9.98311 -9.93037 -9.91426 -9.91170 -9.90567 -9.90403 -9.90396 -9.90333 -9.90318 -9.90132 -9.90014 -9.89937 -9.89045 -9.87952 -0.94637 -0.78631 -0.75890 -0.71941 -0.67504 -0.66706 -0.66149 -0.64142 -0.58351 -0.55457 -0.55082 -0.53655 -0.50016 -0.47524 -0.45719 -0.42092 -0.41311 -0.40990 -0.40305 -0.38904 -0.38487 -0.38294 -0.37118 -0.36093 -0.34688 -0.34455 -0.33659 -0.33047 -0.32282 -0.31923 -0.31574 -0.30965 -0.29928 -0.29096 -0.28320 -0.27947 -0.26956 -0.22419 -0.21787 -0.19344 -0.06411 -0.03655 -0.03452 0.07117 0.08062 0.09151 0.09672 0.10386 0.11028 0.12278 0.12449 0.12771 0.13323 0.13828 0.13861 0.13983 0.14649 0.15739 0.16658 0.17093 0.17963 0.18474 0.18692 0.19155 0.19992 0.20493 0.20616 0.21530 0.22825 0.23271 0.23488 0.24251 0.25393 0.26027 0.26460 0.27395 0.28534 0.28895 0.29406 0.30676 0.31306 0.32305 0.32539 0.34433 0.34583 0.35292 0.36500 0.37072 0.37311 0.37797 0.39594 0.39902 0.40327 0.41318 0.42220 0.42756 0.43375 0.44817 0.45520 0.45954 0.47155 0.48559 0.49572 0.50285 0.51620 0.52873 0.54666 0.55957 0.56817 0.58054 0.60595 0.61704 0.62235 0.63297 0.65815 0.66381 0.68113 0.70730 0.73672 0.77373 0.81552 0.83277 0.85490 0.86254 0.89214 0.90977 0.91362 0.93246 0.94658 0.97014 0.99165 1.00021 1.01306 1.03562 1.03975 1.05864 1.07755 1.08247 1.10049 1.11066 1.13605 1.15306 1.16923 1.17502 1.19066 1.20056 1.24888 1.25983 1.29315 1.31513 1.35298 1.39490 1.45124 1.48192 1.51922 1.69997 22.33123 22.45344 22.54158 22.56157 22.57662 22.61271 22.63191 22.65204 22.66615 22.67851 22.68429 22.69933 22.71992 22.78844 41.55704 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 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 -0.206982 0.221211 -0.466826 -0.636393 -0.424797 -0.117791 0.175005 0.457271 -0.734894 -0.725590 -0.410733 -0.398650 -0.256002 -0.260759 -0.243803 0.191586 0.213948 0.250501 0.228713 0.229169 0.204978 0.211804 0.206681 0.220905 0.228415 0.235806 0.224691 0.205388 0.273334 0.223674 0.228002 0.223581 0.228557 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 O C C C C C C C C C C C C C C -0.206982 0.221211 -0.061292 -0.157179 0.009350 0.094013 0.175005 0.457271 -0.078893 -0.059705 -0.137399 -0.174975 -0.028000 -0.037178 -0.015246 0.00000 1.83430579e-01 1.11320771e+00 6.81795661e-01 1.59295701e+02 -8.88918472e+00 1.48214178e+02 1.11925142e+01 1.03471730e+01 1.21420712e+02 -21.7740 -13.5084 0.0005 0.0007 0.0009 2.2252 45.1419 51.8711 89.0764 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 44.7562 51.8431 89.0510 119.4304 170.1188 207.4026 210.0597 225.9748 255.8986 275.6766 292.1770 302.0419 328.2530 386.9666 399.2728 407.9714 462.4530 495.9282 510.5669 550.2103 606.7834 616.9425 633.1874 703.4280 709.1603 726.7424 772.0161 826.9218 843.5121 855.2794 887.7091 923.9514 932.0301 938.8867 950.3440 978.5982 989.6926 997.0353 1011.7206 1028.9616 1034.6755 1062.8083 1080.2683 1087.7953 1103.6594 1116.4293 1133.0378 1157.9431 1174.0019 1179.5101 1202.2787 1210.2383 1235.0344 1264.7211 1283.8570 1296.3707 1308.5707 1328.5170 1332.2848 1348.4990 1374.6006 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