Gaussian 09 GINC-KIMIK2019 CBGUSER 000291107 EM64L-G09RevD.01 11-Apr-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 136.1064 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5s6;s2;s3;s8;s9s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18286.inp" -scrdir="/scratch/" chk=000291107.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 000291107 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 4 5 3 4 8 12 5 9 13 6 14 7 15 7 16 17 18 19 10 20 21 11 22 23 11 24 25 26 27 1.4653 1.4653 1.5673 1.5616 1.5311 1.1101 1.5616 1.5311 1.1101 1.5556 1.0907 1.5556 1.0907 1.5522 1.1002 1.0972 1.0972 1.1002 1.534 1.1079 1.1063 1.534 1.1063 1.108 1.5398 1.1047 1.1096 1.1096 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 8 2 2 2 5 5 9 1 1 1 2 2 6 1 1 1 3 3 7 4 4 4 7 7 16 5 5 5 6 6 18 2 2 2 10 10 20 3 3 3 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 4 8 12 8 12 12 5 9 13 9 13 13 2 6 14 6 14 14 3 7 15 7 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 97.2998 101.686 113.0428 109.8965 113.1859 110.2296 108.652 101.6869 113.0458 109.8942 113.1902 110.2271 108.6487 102.5334 101.1093 107.4937 108.9577 117.2507 117.1286 102.5361 101.108 107.4937 108.955 117.251 117.1298 102.0161 110.7682 112.9911 111.2936 112.5519 107.2634 102.0153 112.9918 110.7679 112.5523 111.2936 107.2634 112.7271 108.9683 109.9034 109.4803 109.6139 105.9172 112.7353 109.9021 108.9654 109.6124 109.4779 105.9165 113.5574 109.4425 108.7634 110.0617 108.3375 106.4166 113.5597 108.7656 109.4391 108.3382 110.0613 106.4152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 4 4 4 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 5 5 5 13 13 13 1 1 1 2 2 2 14 14 14 1 1 1 3 3 3 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 6 14 3 7 15 5 9 13 5 9 13 5 9 13 1 6 14 1 6 14 1 6 14 10 20 21 10 20 21 10 20 21 1 7 15 1 7 15 1 7 15 11 22 23 11 22 23 11 22 23 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 55.4814 -57.0264 179.667 -55.4761 57.0292 -179.6635 0.0083 121.6762 -116.7562 -121.6525 0.0155 121.583 116.7761 -121.5559 0.0116 -33.7762 72.7867 -151.2204 87.7853 -165.6518 -29.6588 -150.3017 -43.7387 92.2542 49.5201 -72.2345 172.1162 -65.4177 172.8277 57.1784 171.7902 50.0355 -65.6137 33.7622 -72.7995 151.2083 -87.8056 165.6327 29.6405 150.2844 43.7227 -92.2695 -49.5265 -172.1254 72.2285 65.4173 -57.1816 -172.8277 -171.7932 65.6079 -50.0382 34.5142 -84.0278 155.5957 -73.0207 168.4373 48.0608 150.9258 32.3838 -87.9927 -34.5216 -155.6035 84.0198 73.0149 -48.067 -168.4437 -150.9329 87.9853 -32.3914 0.0044 121.3904 -118.1626 118.1721 -120.4419 0.0051 -121.3812 0.0049 120.4519 -49.8124 -173.2313 70.8913 71.6521 -51.7667 -167.6441 -172.5706 64.0105 -51.8669 49.7556 -70.952 173.1729 172.5167 51.8091 -64.066 -71.709 167.5834 51.7083 0.0414 120.9894 -123.0351 123.1211 -115.9309 0.0446 -120.9018 0.0462 116.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4759 LenP2D= 17184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00381 0.00663 0.00718 0.01621 0.02170 0.02273 0.02873 0.03060 0.03337 0.03579 0.03826 0.03846 0.04077 0.04234 0.04727 0.04730 0.04956 0.04970 0.05090 0.05192 0.05400 0.05461 0.05719 0.05759 0.06500 0.06541 0.06883 0.06944 0.07264 0.07458 0.07940 0.08298 0.08347 0.08448 0.08506 0.08893 0.09529 0.10272 0.10673 0.12031 0.12221 0.12726 0.15961 0.18499 0.18910 0.22512 0.22601 0.23114 0.25246 0.25319 0.26423 0.26738 0.27203 0.27852 0.29139 0.29605 0.30586 0.31421 0.32589 0.32621 0.32641 0.32649 0.32818 0.32862 0.32994 0.33018 0.33166 0.33201 0.33656 0.33711 0.33997 0.34194 0.34731 0.34984 RFO step: Lambda=-1.60575827D-05. 1 2 3 0.00235238 0.00000536 0.00000000 0.00000431 0.00000202 0.00000202 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 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.82199 2.82198 2.99954 2.95389 2.92276 2.09168 2.95390 2.92275 2.09168 2.94493 2.07956 2.94494 2.07956 2.97345 2.08503 2.08769 2.08769 2.08503 2.92989 2.09593 2.09597 2.92992 2.09596 2.09592 2.95744 2.09273 2.08765 2.08765 2.09273 1.65860 1.76889 1.96024 1.93062 1.99582 1.90952 1.89614 1.76889 1.96024 1.93061 1.99588 1.90949 1.89611 1.79931 1.78113 1.90052 1.91505 2.01579 2.02282 1.79931 1.78113 1.90052 1.91505 2.01579 2.02283 1.77402 1.92900 1.95754 1.94100 1.97197 1.88940 1.77402 1.95756 1.92898 1.97197 1.94099 1.88941 1.97771 1.89455 1.91070 1.90975 1.91450 1.85234 1.97784 1.91070 1.89449 1.91448 1.90970 1.85232 1.96699 1.89823 1.90239 1.92733 1.90245 1.86345 1.96704 1.90247 1.89813 1.90247 1.92732 1.86341 0.98471 -1.00194 3.13392 -0.98470 1.00194 -3.13391 0.00000 2.13773 -2.02370 -2.13765 0.00008 2.12183 2.02374 -2.12171 0.00004 -0.61126 1.27589 -2.68181 1.50161 -2.89443 -0.56894 -2.65048 -0.76334 1.56215 0.88776 -1.23753 3.03090 -1.11565 3.04224 1.02749 3.02914 0.90385 -1.11090 0.61126 -1.27589 2.68181 -1.50165 2.89439 0.56890 2.65046 0.76331 -1.56218 -0.88768 -3.03090 1.23759 1.11578 -1.02744 -3.04213 -3.02903 1.11094 -0.90376 0.61993 -1.44195 2.73106 -1.27936 2.94195 0.83178 2.68196 0.62008 -1.49010 -0.61995 -2.73109 1.44191 1.27934 -0.83180 -2.94198 -2.68197 1.49007 -0.62011 0.00001 2.10105 -2.05321 2.05324 -2.12890 0.00003 -2.10101 0.00003 2.12896 -0.89152 -3.03471 1.22299 1.22525 -0.91794 -2.94342 -3.03256 1.10744 -0.91805 0.89086 -1.22376 3.03400 3.03198 0.91737 -1.10806 -1.22589 2.94268 0.91725 0.00046 2.11507 -2.12627 2.12728 -2.04129 0.00055 -2.11402 0.00059 2.04244 0.00091 0.00091 0.00033 -0.00076 -0.00001 0.00016 -0.00076 -0.00001 0.00016 -0.00060 -0.00021 -0.00060 -0.00021 -0.00005 -0.00025 -0.00022 -0.00022 -0.00025 -0.00030 -0.00026 -0.00007 -0.00030 -0.00007 -0.00026 0.00023 -0.00014 -0.00014 -0.00014 -0.00014 -0.00053 0.00005 0.00002 -0.00006 0.00004 -0.00006 0.00000 0.00005 0.00002 -0.00006 0.00004 -0.00006 0.00000 0.00010 0.00000 -0.00026 0.00004 0.00004 0.00006 0.00010 0.00000 -0.00026 0.00004 0.00004 0.00006 0.00011 0.00001 0.00003 -0.00006 -0.00018 0.00008 0.00011 0.00003 0.00001 -0.00018 -0.00006 0.00008 -0.00003 0.00010 0.00004 -0.00017 0.00010 -0.00003 -0.00003 0.00004 0.00009 0.00010 -0.00017 -0.00003 0.00008 -0.00004 -0.00007 0.00000 -0.00007 0.00009 0.00008 -0.00007 -0.00004 -0.00007 0.00000 0.00009 0.00002 -0.00006 -0.00001 -0.00002 0.00006 0.00001 0.00000 0.00010 0.00006 -0.00010 0.00000 -0.00003 -0.00006 0.00003 0.00000 -0.00022 -0.00016 0.00001 -0.00013 -0.00007 0.00010 -0.00015 -0.00009 0.00008 -0.00011 0.00005 0.00002 -0.00023 -0.00006 -0.00009 -0.00018 -0.00001 -0.00004 0.00022 0.00016 -0.00001 0.00013 0.00007 -0.00010 0.00015 0.00009 -0.00008 0.00011 -0.00002 -0.00005 0.00023 0.00009 0.00006 0.00018 0.00005 0.00001 0.00025 0.00025 0.00012 0.00012 0.00012 -0.00001 -0.00004 -0.00004 -0.00017 -0.00025 -0.00012 -0.00025 -0.00012 0.00001 -0.00012 0.00004 0.00017 0.00004 0.00000 0.00002 -0.00005 0.00005 0.00006 0.00000 -0.00002 0.00000 -0.00007 0.00008 0.00005 0.00000 0.00006 0.00003 -0.00002 -0.00002 -0.00005 -0.00010 -0.00008 0.00000 -0.00005 0.00002 0.00010 0.00005 -0.00006 0.00002 -0.00003 0.00000 -0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00008 0.00000 0.00007 0.00096 0.00096 0.00046 -0.00062 -0.00022 -0.00001 -0.00062 -0.00022 -0.00001 -0.00053 0.00021 -0.00053 0.00021 0.00036 -0.00003 0.00005 0.00005 -0.00003 0.00009 -0.00004 0.00008 0.00009 0.00008 -0.00004 -0.00007 0.00004 -0.00010 -0.00010 0.00004 -0.00040 0.00008 -0.00052 0.00051 -0.00009 0.00005 0.00002 0.00007 -0.00052 0.00051 -0.00009 0.00005 0.00002 -0.00001 -0.00022 0.00032 0.00049 -0.00034 -0.00020 -0.00001 -0.00022 0.00032 0.00049 -0.00034 -0.00020 0.00008 -0.00005 -0.00035 -0.00040 0.00008 0.00058 0.00009 -0.00035 -0.00005 0.00008 -0.00040 0.00058 -0.00014 -0.00025 -0.00014 0.00017 -0.00006 0.00046 -0.00014 -0.00013 -0.00025 -0.00007 0.00017 0.00046 -0.00047 -0.00017 0.00029 -0.00016 -0.00009 0.00068 -0.00047 0.00029 -0.00017 -0.00009 -0.00016 0.00068 0.00009 -0.00036 -0.00016 -0.00009 0.00035 0.00015 -0.00001 -0.00033 -0.00030 0.00032 -0.00001 0.00002 0.00029 -0.00003 -0.00001 -0.00020 -0.00028 -0.00041 -0.00083 -0.00091 -0.00104 -0.00083 -0.00091 -0.00104 0.00127 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0.00162 2.82749 2.82747 3.00119 2.94982 2.92287 2.09212 2.94981 2.92286 2.09212 2.94180 2.07945 2.94181 2.07945 2.97389 2.08426 2.08724 2.08724 2.08426 2.92926 2.09505 2.09592 2.92929 2.09592 2.09505 2.95871 2.09241 2.08694 2.08694 2.09241 1.65499 1.76909 1.96125 1.93032 1.99710 1.90873 1.89478 1.76909 1.96125 1.93032 1.99714 1.90872 1.89476 1.79969 1.78036 1.89721 1.91803 2.01583 2.02310 1.79968 1.78037 1.89721 1.91803 2.01583 2.02310 1.77437 1.92933 1.95797 1.93831 1.97125 1.89149 1.77438 1.95798 1.92932 1.97125 1.93830 1.89149 1.97909 1.89426 1.91123 1.90808 1.91466 1.85211 1.97920 1.91123 1.89421 1.91465 1.90804 1.85210 1.96818 1.89761 1.90116 1.92750 1.90080 1.86564 1.96822 1.90122 1.89753 1.90081 1.92750 1.86562 0.98559 -1.00412 3.13340 -0.98561 1.00411 -3.13342 -0.00003 2.13983 -2.02284 -2.13984 0.00002 2.12053 2.02280 -2.12053 -0.00002 -0.61306 1.27448 -2.67982 1.50182 -2.89382 -0.56494 -2.65173 -0.76419 1.56470 0.88400 -1.23987 3.02871 -1.12123 3.03808 1.02348 3.02472 0.90085 -1.11375 0.61311 -1.27443 2.67987 -1.50179 2.89386 0.56497 2.65177 0.76423 -1.56465 -0.88389 -3.02866 1.23997 1.12136 -1.02340 -3.03796 -3.02459 1.11383 -0.90073 0.62241 -1.43671 2.73311 -1.27799 2.94608 0.83271 2.68002 0.62090 -1.49247 -0.62238 -2.73308 1.43673 1.27802 -0.83269 -2.94606 -2.67999 1.49249 -0.62089 -0.00002 2.10139 -2.05265 2.05262 -2.12915 -0.00001 -2.10142 -0.00001 2.12914 -0.88772 -3.03150 1.22461 1.22841 -0.91536 -2.94244 -3.03054 1.10888 -0.91820 0.88725 -1.22516 3.03098 3.03013 0.91772 -1.10932 -1.22887 2.94191 0.91487 0.00032 2.11297 -2.12658 2.12731 -2.04323 0.00040 -2.11222 0.00043 2.04406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000908 0.000179 0.008549 0.002352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401757e-05 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 4 5 3 4 8 12 5 9 13 6 14 7 15 7 16 17 18 19 10 20 21 11 22 23 11 24 25 26 27 1.4933 1.4933 1.5873 1.5631 1.5467 1.1069 1.5631 1.5467 1.1069 1.5584 1.1005 1.5584 1.1005 1.5735 1.1034 1.1048 1.1048 1.1034 1.5504 1.1091 1.1091 1.5504 1.1091 1.1091 1.565 1.1074 1.1047 1.1047 1.1074 -DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 3 3 3 4 4 8 2 2 2 5 5 9 1 1 1 2 2 6 1 1 1 3 3 7 4 4 4 7 7 16 5 5 5 6 6 18 2 2 2 10 10 20 3 3 3 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 4 8 12 8 12 12 5 9 13 9 13 13 2 6 14 6 14 14 3 7 15 7 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 95.0307 101.3497 112.3135 110.6165 114.3518 109.4076 108.6405 101.3499 112.3136 110.6157 114.3553 109.4059 108.6392 103.0929 102.0511 108.892 109.7243 115.4964 115.8992 103.0929 102.051 108.892 109.7243 115.4963 115.8994 101.6439 110.5233 112.1589 111.2109 112.9856 108.2548 101.6439 112.1602 110.5224 112.9856 111.2103 108.2551 113.3143 108.5497 109.4751 109.4205 109.6925 106.1313 113.3218 109.4753 108.5462 109.6918 109.4176 106.1302 112.7004 108.7604 108.9991 110.4277 109.0026 106.7678 112.703 109.0036 108.7551 109.0033 110.4272 106.7657 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 5 4 4 4 4 4 4 8 8 8 12 12 12 3 3 3 8 8 8 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 5 5 5 13 13 13 1 1 1 2 2 2 14 14 14 1 1 1 3 3 3 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 8 24 24 24 25 25 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 6 14 3 7 15 5 9 13 5 9 13 5 9 13 1 6 14 1 6 14 1 6 14 10 20 21 10 20 21 10 20 21 1 7 15 1 7 15 1 7 15 11 22 23 11 22 23 11 22 23 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 56.4195 -57.4067 179.5603 -56.4193 57.4069 -179.56 0.0002 122.4828 -115.9496 -122.4782 0.0045 121.5721 115.952 -121.5653 0.0023 -35.0226 73.1031 -153.6564 86.0359 -165.8385 -32.598 -151.8616 -43.7359 89.5046 50.8651 -70.9053 173.658 -63.9222 174.3073 58.8707 173.5571 51.7866 -63.6501 35.0225 -73.1031 153.6563 -86.038 165.8364 32.5958 151.8601 43.7345 -89.5061 -50.8606 -173.6578 70.9086 63.9294 -58.8678 -174.3014 -173.5507 63.652 -51.7815 35.5195 -82.6174 156.4785 -73.3016 168.5614 47.6573 153.6647 35.5278 -85.3763 -35.5202 -156.4798 82.6156 73.3009 -47.6586 -168.5633 -153.6655 85.375 -35.5297 0.0003 120.3812 -117.6401 117.642 -121.9771 0.0016 -120.3792 0.0017 121.9804 -51.0802 -173.8759 70.0724 70.2019 -52.5939 -168.6456 -173.7527 63.4515 -52.6001 51.0423 -70.116 173.8352 173.7197 52.5614 -63.4873 -70.2383 168.6034 52.5547 0.0262 121.1847 -121.8262 121.8841 -116.9575 0.0317 -121.1244 0.0341 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 136.1064 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2.170622 4.014929 3.523654 2.366759 0.000000 2.122552 2.266118 3.420207 1.100455 3.212042 2.266654 3.412206 2.786964 4.380155 3.283008 4.153391 2.800142 4.198315 0.000000 2.122545 3.420210 2.266119 3.212044 1.100455 3.412210 2.266658 4.380111 2.787027 4.153119 3.283303 4.198340 2.800131 4.134426 0.000000 2.811904 3.511109 4.011574 2.202637 3.174232 1.103350 2.224739 4.763955 5.407970 5.357457 5.693665 3.653020 4.354065 2.503527 4.009242 0.000000 3.339107 2.728919 3.363641 2.224367 3.211515 1.104759 2.248099 4.129165 4.876306 5.152251 5.510059 2.363851 3.369516 2.809667 4.238738 1.789280 0.000000 3.339114 3.363676 2.728952 3.211529 2.224385 2.248099 1.104759 4.876342 4.129193 5.509876 5.152489 3.369594 2.363846 4.238748 2.809679 2.996670 2.436294 0.000000 2.811873 4.011570 3.511109 3.174212 2.202628 2.224732 1.103351 5.407924 4.763990 5.693335 5.357759 4.354108 3.652993 4.009212 2.503524 2.371856 2.996682 1.789283 0.000000 4.133961 2.171113 2.917616 3.547639 4.225747 4.701682 5.086410 1.109116 2.799895 2.185750 2.919240 2.432806 3.403367 3.825829 4.952938 5.618292 4.709618 5.292588 6.102588 0.000000 3.719021 2.183161 3.556376 2.853132 4.367718 4.181477 5.029694 1.109137 3.865685 2.189282 3.544563 2.524642 4.257457 2.619398 5.233597 4.843979 4.264230 5.502840 5.936446 1.773104 0.000000 3.719077 3.556376 2.183160 4.367746 2.853177 5.029711 4.181505 3.865678 1.109137 3.544570 2.189289 4.257433 2.524636 5.233632 2.619462 5.936493 5.502810 4.264258 4.844020 3.876486 4.965455 0.000000 4.134021 2.917594 2.171064 4.225756 3.547638 5.086355 4.701626 2.799996 1.109115 2.919569 2.185728 3.403257 2.432695 4.952979 3.825851 6.102563 5.292460 4.709540 5.618250 2.393256 3.876572 1.773090 0.000000 4.159918 3.524585 4.016775 4.204458 4.777860 5.710696 6.024247 2.175919 3.345598 1.107425 2.210307 4.326287 4.924580 4.153932 5.188757 6.379921 6.124900 6.573575 6.800707 2.457320 2.532023 4.245316 3.411183 0.000000 2.674841 2.908387 3.476194 2.926458 3.687074 4.460303 4.846439 2.177038 3.323780 1.104735 2.189887 3.906772 4.546248 2.776922 4.141724 4.945764 5.093783 5.613475 5.466024 3.085594 2.464228 4.172940 3.871446 1.775591 0.000000 2.675983 3.476930 2.908965 3.688119 2.927356 4.847494 4.461255 3.324146 2.177115 2.189899 1.104739 4.546926 3.907244 4.142761 2.777636 5.467174 5.614430 5.094616 4.946722 3.871449 4.173405 2.464068 3.085574 2.914234 2.284452 0.000000 4.160428 4.016626 3.524595 4.778046 4.204875 6.024457 5.711031 3.345164 2.175868 2.210302 1.107428 4.924264 4.326194 5.188938 4.154543 6.801045 6.573585 6.125130 6.380396 3.410275 4.244912 2.532191 2.456963 2.338039 2.914600 1.775572 0.000000 2.0707354 1.0144968 0.8880485 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4757 LenP2D= 17148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.997899696934 -465.053720557162 -0.055820860228 -465.232513170990 -0.178792613828 -465.232830358654 -0.000317187664 -465.237673606712 -0.004843248058 -465.237786597788 -0.000112991076 -465.237800986025 -0.000014388237 -465.238155176326 -0.000354190301 -465.238155880403 -0.000000704078 -465.238155860365 0.000000020038 -465.238155935347 -0.000000074982 -465.238155938843 -0.000000003496 -465.238155939254 -0.000000000412 -465.238155939268 -0.000000000014 -465.238155939 14 4.631318192258e+02 -2.461742710001e+03 8.438249652261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80936976e-01 2.09700845e-04 -6.91489906e-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 8 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 0.008147848 -0.000002363 0.024315589 -0.004873258 -0.009658372 -0.004077924 -0.004875831 0.009661068 -0.004079209 -0.005434506 0.003378120 -0.009812926 -0.005443706 -0.003373877 -0.009814426 -0.003533260 -0.009345703 0.001243809 -0.003530506 0.009348800 0.001250624 0.005062357 -0.002978045 -0.005217536 0.005064440 0.002981062 -0.005226093 0.002195896 -0.009624470 0.010085003 0.002213436 0.009617154 0.010077256 -0.000219460 -0.000523624 0.002588219 -0.000216818 0.000522184 0.002592909 0.000404510 -0.006896030 -0.000737372 0.000405178 0.006897214 -0.000733865 -0.000712258 -0.000557813 0.002311521 0.000478255 -0.002378325 -0.004395940 0.000478310 0.002379506 -0.004395407 -0.000711744 0.000556379 0.002312221 0.000447083 0.000356518 -0.000749851 -0.000479193 -0.001484816 -0.000418120 -0.000477222 0.001483403 -0.000420376 0.000442624 -0.000356077 -0.000747898 0.001063240 -0.001726562 -0.000517766 0.001525666 -0.000224069 -0.002462830 0.001519860 0.000222051 -0.002451253 0.001059060 0.001726688 -0.000518360 0.024315589 0.005127976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.240954092403 -465.241268150553 -0.000314058150 -465.241226895480 0.000041255073 -465.241283277925 -0.000056382446 -465.241284963220 -0.000001685295 -465.241595957011 -0.000310993790 -465.241596619835 -0.000000662824 -465.241596592918 0.000000026917 -465.241596643416 -0.000000050498 -465.241596645387 -0.000000001971 -465.241596645574 -0.000000000187 -465.241596645575 -0.000000000001 -465.241596646 12 4.627626307058e+02 -2.449548301696e+03 8.379821428763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.747997 -9.936024 -9.936019 -9.896064 -9.896016 -9.892624 -9.892565 -9.883935 -9.883914 -9.875718 -9.875655 -0.933744 -0.741330 -0.701811 -0.682066 -0.655226 -0.632911 -0.556826 -0.534854 -0.510651 -0.502013 -0.452181 -0.446304 -0.430291 -0.417134 -0.393967 -0.369087 -0.355749 -0.351247 -0.326308 -0.326091 -0.316155 -0.314677 -0.304293 -0.300820 -0.297333 -0.276748 -0.264678 -0.250989 -0.249647 -0.238905 -0.194605 0.056511 0.080429 0.082450 0.103094 0.113061 0.116668 0.121297 0.127884 0.129159 0.136148 0.140204 0.149178 0.152261 0.165058 0.168952 0.179195 0.183570 0.197165 0.197429 0.202141 0.210348 0.221914 0.230759 0.243939 0.247054 0.264658 0.270685 0.286346 0.287086 0.293965 0.303367 0.307929 0.323622 0.338957 0.347333 0.354357 0.361740 0.384484 0.392636 0.398432 0.414693 0.418312 0.427979 0.431627 0.441024 0.456421 0.458167 0.474275 0.476405 0.505966 0.517742 0.526349 0.582949 0.587640 0.628066 0.638098 0.651490 0.722281 0.761293 0.820082 0.822402 0.874681 0.915486 0.918541 0.958759 0.972444 1.004054 1.004669 1.035699 1.049867 1.076753 1.088749 1.091733 1.099613 1.105581 1.146049 1.152547 1.159774 1.199069 1.221930 1.241293 1.253175 1.277022 1.312887 1.330150 1.469384 1.533105 1.656235 1.740025 22.436437 22.546159 22.564808 22.616078 22.634156 22.659099 22.673205 22.686556 22.691601 22.732586 41.548985 29.117888 15.958177 15.959031 15.959162 15.957133 15.958404 15.956577 15.956613 15.958943 15.959688 15.957725 2.250670 1.462953 1.516079 1.440231 1.425133 1.491857 1.399245 1.416757 1.427151 1.391665 1.393262 1.120945 0.976888 0.982193 0.971001 1.071135 1.143874 1.464598 1.283957 1.269749 1.221259 1.173458 1.280384 1.235131 1.329509 1.213363 2.012501 1.336681 1.340852 1.344313 2.295177 1.484959 1.530058 1.123617 1.281873 1.126604 1.171231 1.342626 1.143577 1.283819 1.179988 1.416644 1.202053 1.281325 1.259772 1.262505 1.310844 1.361374 1.363558 1.453840 1.391736 1.307360 1.440147 1.683399 1.236974 1.129008 1.311213 1.234506 1.184685 1.548106 1.869447 1.633414 1.380722 1.489650 1.517158 1.508672 1.700832 1.765120 1.960487 2.017397 1.868245 1.971961 1.243835 2.852688 2.296252 2.801062 2.224151 2.123191 1.908454 2.233262 2.219578 1.716707 1.855081 2.154425 1.996985 1.927124 1.667081 1.432132 1.654547 2.446836 1.903273 2.520832 2.796284 3.110942 2.951954 3.090569 3.038739 2.990173 2.948683 3.126493 2.755312 3.129787 2.685243 3.040929 3.005056 2.645948 2.844685 2.805997 2.643877 2.662466 2.848500 2.815809 2.806525 2.778434 2.938397 2.785338 2.925330 2.976737 3.073673 5.313609 57.423313 57.415923 57.420463 57.407987 57.392453 57.396142 57.384181 57.382724 57.383241 57.376186 105.845559 4.627626307058D+02 PT425.400S 2018-04-11T16:25:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.238834 -0.070472 -0.070360 -0.171796 -0.171810 -0.473167 -0.473171 -0.480802 -0.480885 -0.410437 -0.410383 0.207842 0.207807 0.249174 0.249160 0.237001 0.205931 0.205930 0.237008 0.191385 0.203473 0.203474 0.191407 0.199721 0.231584 0.231472 0.199749 0.00000 -9.89262 -9.89257 -9.88394 -9.88391 -9.87572 -9.87565 -0.93374 -0.74133 -0.70181 -0.68207 -0.65523 -0.63291 -0.55683 -0.53485 -0.51065 -0.50201 -0.45218 -0.44630 -0.43029 -0.41713 -0.39397 -0.36909 -0.35575 -0.35125 -0.32631 -0.32609 -0.31615 -0.31468 -0.30429 -0.30082 -0.29733 -0.27675 -0.26468 -0.25099 -0.24965 -0.23890 -0.19461 0.05651 0.08043 0.08245 0.10309 0.11306 0.11667 0.12130 0.12788 0.12916 0.13615 0.14020 0.14918 0.15226 0.16506 0.16895 0.17920 0.18357 0.19717 0.19743 0.20214 0.21035 0.22191 0.23076 0.24394 0.24705 0.26466 0.27069 0.28635 0.28709 0.29396 0.30337 0.30793 0.32362 0.33896 0.34733 0.35436 0.36174 0.38448 0.39264 0.39843 0.41469 0.41831 0.42798 0.43163 0.44102 0.45642 0.45817 0.47428 0.47640 0.50597 0.51774 0.52635 0.58295 0.58764 0.62807 0.63810 0.65149 0.72228 0.76129 0.82008 0.82240 0.87468 0.91549 0.91854 0.95876 0.97244 1.00405 1.00467 1.03570 1.04987 1.07675 1.08875 1.09173 1.09961 1.10558 1.14605 1.15255 1.15977 1.19907 1.22193 1.24129 1.25318 1.27702 1.31289 1.33015 1.46938 1.53310 1.65623 1.74002 22.43644 22.54616 22.56481 22.61608 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13250 0.85924 0.95331 0.93007 1.33725 0.93662 1.10325 0.48590 0.17378 0.34318 1.17437 0.81408 0.72416 0.57265 0.87266 0.84776 0.88339 0.02727 0.06193 0.09387 1.17437 0.81408 0.72416 0.57266 0.87266 0.84777 0.88338 0.02724 0.06197 0.09376 1.17452 0.81393 0.74454 0.57814 0.88361 0.83917 0.80116 0.06268 0.16176 0.10148 1.17452 0.81393 0.74454 0.57814 0.88362 0.83911 0.80121 0.06269 0.16171 0.10152 1.17433 0.81419 0.72729 0.62324 0.87708 0.85108 0.92175 0.13277 0.12032 0.22034 1.17433 0.81419 0.72729 0.62323 0.87707 0.85109 0.92175 0.13275 0.12033 0.22035 1.17430 0.81418 0.72207 0.66487 0.86629 0.89922 0.88839 0.12297 0.17695 0.14376 1.17430 0.81418 0.72207 0.66488 0.86628 0.89922 0.88839 0.12295 0.17695 0.14382 1.17430 0.81427 0.72343 0.62493 0.90665 0.85521 0.88876 0.15691 0.10649 0.15200 1.17430 0.81427 0.72344 0.62490 0.90662 0.85522 0.88877 0.15696 0.10645 0.15201 0.51920 0.27608 0.51920 0.27610 0.51969 0.23973 0.51969 0.23974 0.51507 0.25042 0.51399 0.28271 0.51399 0.28271 0.51507 0.25042 0.51531 0.29450 0.51412 0.28573 0.51411 0.28573 0.51531 0.29449 0.51679 0.28820 0.51555 0.25389 0.51555 0.25396 0.51679 0.28819 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 O 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 -0.255117 -0.072119 -0.072047 -0.160991 -0.160989 -0.462378 -0.462370 -0.472996 -0.473039 -0.402969 -0.402938 0.204723 0.204699 0.240570 0.240561 0.234513 0.203307 0.203308 0.234512 0.190187 0.200152 0.200151 0.190200 0.195006 0.230555 0.230491 0.195017 0.00000 -1.88528403e-01 1.26093778e-04 -7.39404765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4792 0.0003 -1.8794 1.9395 -66.2475 -64.5450 -70.5378 0.0003 0.8135 0.0005 0.8626 2.5651 -3.4277 0.0003 0.8135 0.0005 -8.1945 -0.0101 -5.9889 -5.5144 -0.0038 1.0316 -1.4989 -0.0012 5.3196 0.0000 -1235.9549 -524.1780 -321.9984 0.0238 -17.7187 0.0266 -0.0017 0.9170 -0.0014 -298.7297 -259.3654 -138.0444 -0.0030 -3.8036 0.0088 0 -465.2415966 9.147E-9 5.231E-4 0.6413144,1.9070988,-2.5484132,0.0001915,0.604805,0.0003813 C01 [X(C10H16O1)] -0.1885284 0.0001261 -0.7394048 @ 0.000436261 -0.000000440 0.002145213 -0.000265424 -0.000142614 0.000993393 -0.000269901 0.000141460 0.000994756 -0.000485883 -0.000666219 -0.002373090 -0.000482638 0.000667574 -0.002374130 0.000380506 -0.000461709 0.000284916 0.000380150 0.000460970 0.000287499 -0.000130837 -0.000173847 0.000155632 -0.000129139 0.000173512 0.000157193 0.000265905 -0.000313299 -0.000207233 0.000266104 0.000314898 -0.000207003 -0.000027897 -0.000018358 -0.000170107 -0.000026438 0.000018553 -0.000170390 0.000062724 0.000360006 0.000221028 0.000062051 -0.000359844 0.000221106 0.000139931 0.000287610 -0.000065743 0.000015758 0.000217567 0.000165739 0.000016577 -0.000217434 0.000165658 0.000139254 -0.000287121 -0.000066530 -0.000039924 -0.000089297 0.000261733 0.000073858 0.000061513 -0.000046983 0.000074212 -0.000061366 -0.000046877 -0.000039931 0.000089022 0.000260814 -0.000115124 0.000067153 -0.000115325 -0.000091253 0.000124141 -0.000177944 -0.000093774 -0.000125009 -0.000179765 -0.000115127 -0.000067422 -0.000113562 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5s6;s2;s3;s8;s9s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291107 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5s6;s2;s3;s8;s9s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18655.inp" -scrdir="/scratch/" chk=000291107-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 000291107 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.002378 0.000524 0.009991 0.003960 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.167151e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.5619660020 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5s6;s2;s3;s8;s9s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393950 0.000000 2.393948 1.587290 0.000000 1.493332 1.563134 2.437097 0.000000 1.493325 2.437102 1.563137 2.202535 0.000000 2.372844 2.552691 3.002297 1.558392 2.427805 0.000000 2.372840 3.002305 2.552695 2.427804 1.558395 1.573479 0.000000 3.203908 1.546657 2.603043 2.613293 3.593347 3.947327 4.463964 0.000000 3.203979 2.603042 1.546654 3.593382 2.613344 4.463980 3.947355 2.761743 0.000000 3.079773 2.587296 3.029550 3.184275 3.685990 4.669101 4.925748 1.550429 2.593482 0.000000 3.080139 3.029672 2.587420 3.686261 3.184566 4.926016 4.669379 2.593429 1.550447 1.565009 0.000000 3.321573 1.106869 2.232020 2.195081 3.167224 2.658013 3.284683 2.170642 3.353788 3.523579 4.014983 0.000000 3.321550 2.232011 1.106870 3.167192 2.195062 3.284635 2.657978 3.353827 2.170622 4.014929 3.523654 2.366759 0.000000 2.122551 2.266118 3.420207 1.100455 3.212042 2.266654 3.412206 2.786964 4.380155 3.283009 4.153391 2.800142 4.198315 0.000000 2.122546 3.420210 2.266119 3.212043 1.100454 3.412210 2.266659 4.380111 2.787028 4.153119 3.283304 4.198341 2.800131 4.134426 0.000000 2.811904 3.511109 4.011575 2.202637 3.174233 1.103350 2.224740 4.763954 5.407970 5.357458 5.693665 3.653019 4.354065 2.503526 4.009242 0.000000 3.339106 2.728920 3.363641 2.224368 3.211516 1.104759 2.248099 4.129165 4.876307 5.152252 5.510059 2.363851 3.369517 2.809667 4.238738 1.789280 0.000000 3.339115 3.363676 2.728953 3.211530 2.224386 2.248100 1.104759 4.876342 4.129193 5.509877 5.152490 3.369594 2.363846 4.238748 2.809679 2.996671 2.436295 0.000000 2.811872 4.011569 3.511109 3.174211 2.202628 2.224731 1.103350 5.407923 4.763990 5.693335 5.357759 4.354107 3.652993 4.009212 2.503524 2.371856 2.996681 1.789283 0.000000 4.133960 2.171113 2.917616 3.547639 4.225747 4.701682 5.086410 1.109116 2.799895 2.185750 2.919240 2.432806 3.403367 3.825829 4.952938 5.618292 4.709618 5.292588 6.102587 0.000000 3.719021 2.183161 3.556375 2.853133 4.367718 4.181477 5.029694 1.109136 3.865685 2.189282 3.544563 2.524643 4.257456 2.619399 5.233597 4.843979 4.264230 5.502841 5.936445 1.773103 0.000000 3.719076 3.556375 2.183159 4.367745 2.853177 5.029710 4.181505 3.865678 1.109137 3.544570 2.189288 4.257433 2.524636 5.233631 2.619462 5.936493 5.502811 4.264259 4.844019 3.876486 4.965454 0.000000 4.134020 2.917593 2.171064 4.225755 3.547638 5.086355 4.701626 2.799997 1.109115 2.919568 2.185727 3.403258 2.432695 4.952979 3.825851 6.102563 5.292461 4.709541 5.618249 2.393257 3.876572 1.773090 0.000000 4.159917 3.524584 4.016774 4.204457 4.777859 5.710695 6.024247 2.175919 3.345598 1.107425 2.210307 4.326287 4.924580 4.153932 5.188757 6.379920 6.124900 6.573576 6.800706 2.457320 2.532023 4.245315 3.411182 0.000000 2.674841 2.908387 3.476194 2.926458 3.687073 4.460302 4.846439 2.177038 3.323779 1.104736 2.189887 3.906771 4.546247 2.776922 4.141724 4.945763 5.093783 5.613475 5.466024 3.085594 2.464228 4.172939 3.871445 1.775590 0.000000 2.675983 3.476929 2.908965 3.688118 2.927355 4.847493 4.461255 3.324146 2.177115 2.189899 1.104739 4.546926 3.907243 4.142761 2.777636 5.467174 5.614430 5.094617 4.946721 3.871449 4.173404 2.464067 3.085573 2.914234 2.284451 0.000000 4.160428 4.016626 3.524595 4.778046 4.204875 6.024457 5.711032 3.345165 2.175868 2.210302 1.107428 4.924264 4.326194 5.188938 4.154543 6.801046 6.573586 6.125130 6.380396 3.410276 4.244912 2.532191 2.456963 2.338039 2.914600 1.775572 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,11,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:27OCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5s6;s2;s3;s8;s9s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0707359 1.0144968 0.8880485 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= 4851 NPrTT= 24150 LenC2= 4757 LenP2D= 17148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -465.013143249574 -465.067165234535 -0.054021984961 -465.235391766552 -0.168226532017 -465.235138722057 0.000253044495 -465.240991394507 -0.005852672450 -465.241260866335 -0.000269471828 -465.241277991039 -0.000017124705 -465.241605331335 -0.000327340296 -465.241605949554 -0.000000618219 -465.241605895256 0.000000054297 -465.241606006048 -0.000000110791 -465.241606010416 -0.000000004369 -465.241606010702 -0.000000000286 -465.241606010710 -0.000000000008 -465.241606011 14 4.627625976144e+02 -2.449548326132e+03 8.379821565051e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 8.87D+01 2.27D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 1.29D+01 4.94D-01. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 3.06D-02 2.63D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.15D-05 3.55D-04. 39 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 9.48D-10 3.95D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 3.39D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 366 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.905 0.000 99.633 1.172 -0.001 86.876 156.938 0.001 164.102 1.567 -0.001 157.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.800S 2018-04-11T16:30:30.000+02:00 -18.74800 -9.93602 -9.93602 -9.89607 -9.89602 -9.89262 -9.89257 -9.88394 -9.88391 -9.87572 -9.87565 -0.93374 -0.74133 -0.70181 -0.68207 -0.65523 -0.63291 -0.55683 -0.53485 -0.51065 -0.50201 -0.45218 -0.44630 -0.43029 -0.41713 -0.39397 -0.36909 -0.35575 -0.35125 -0.32631 -0.32609 -0.31616 -0.31468 -0.30429 -0.30082 -0.29733 -0.27675 -0.26468 -0.25099 -0.24965 -0.23890 -0.19461 0.05651 0.08043 0.08245 0.10309 0.11306 0.11667 0.12130 0.12788 0.12916 0.13615 0.14020 0.14918 0.15226 0.16506 0.16895 0.17919 0.18357 0.19717 0.19743 0.20214 0.21035 0.22191 0.23076 0.24394 0.24705 0.26466 0.27069 0.28635 0.28709 0.29396 0.30337 0.30793 0.32362 0.33896 0.34733 0.35436 0.36174 0.38448 0.39263 0.39843 0.41469 0.41831 0.42798 0.43163 0.44102 0.45642 0.45817 0.47427 0.47640 0.50597 0.51774 0.52635 0.58295 0.58764 0.62807 0.63809 0.65149 0.72228 0.76129 0.82007 0.82240 0.87468 0.91549 0.91854 0.95876 0.97244 1.00405 1.00467 1.03570 1.04987 1.07675 1.08875 1.09173 1.09961 1.10558 1.14605 1.15255 1.15977 1.19907 1.22193 1.24129 1.25318 1.27702 1.31289 1.33015 1.46938 1.53310 1.65623 1.74003 22.43644 22.54616 22.56481 22.61608 22.63416 22.65910 22.67320 22.68656 22.69160 22.73259 41.54898 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 O 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 -0.255111 -0.072159 -0.072089 -0.160983 -0.160981 -0.462382 -0.462373 -0.472972 -0.473015 -0.402963 -0.402932 0.204729 0.204706 0.240574 0.240564 0.234514 0.203307 0.203308 0.234513 0.190186 0.200151 0.200150 0.190199 0.195004 0.230552 0.230487 0.195014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.255111 0.132570 0.132618 0.079591 0.079584 -0.024561 -0.024552 -0.082635 -0.082666 0.022592 0.022570 0.00000 1.93129634e-01 8.22753274e-05 7.38231097e-01 1.09905022e+02 2.41321705e-04 9.96325229e+01 1.17240160e+00 -5.27261095e-04 8.68760091e+01 -8.8121 -0.0005 -0.0004 0.0004 18.6085 21.0564 92.3301 133.2424 169.1713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 92.2524 132.6781 169.1709 249.4099 311.3097 327.8103 364.5911 436.4023 468.1854 536.6557 588.7074 699.7842 729.0241 755.9157 761.6043 774.0317 808.2601 837.4726 843.0589 860.1488 877.8438 910.1540 938.8876 938.9863 958.2787 984.2221 991.5424 1012.9665 1017.3221 1058.9153 1086.4341 1092.3558 1109.8015 1126.7550 1141.7656 1169.2112 1191.1502 1201.6744 1202.9419 1222.9391 1231.6062 1238.0184 1250.8812 1272.9606 1283.5126 1290.7673 1305.0985 1319.3895 1323.9740 1330.1017 1340.9983 1354.5618 1366.6444 1459.4623 1464.7933 1464.9604 1479.0919 1480.6240 1488.3425 2962.2370 2968.5656 2980.4689 2994.9944 2997.9404 3008.6360 3009.9964 3016.2794 3018.6038 3023.7498 3037.4149 3061.6180 3065.9677 3087.4921 3088.5989 3096.7409 2.7385 1.7842 3.4093 2.0005 2.6263 2.1675 2.4963 3.7491 3.5219 2.4143 3.7328 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