Gaussian 09 GINC-KIMIK2028 CBGUSER 000249491 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17231.inp" -scrdir="/scratch/" chk=000249491.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 000249491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 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 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 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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 3 10 4 26 4 6 16 5 17 7 18 19 7 8 9 12 20 13 21 11 22 23 14 24 25 13 27 28 15 29 30 31 32 33 1.4369 1.4532 1.4354 0.9741 1.5672 1.509 1.1088 1.5455 1.1065 1.5016 1.1116 1.1029 1.4174 1.3861 1.388 1.4065 1.0879 1.4062 1.0863 1.5278 1.1014 1.104 1.534 1.106 1.1129 1.3951 1.0881 1.089 1.5264 1.1096 1.1069 1.0966 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 6 2 2 2 3 3 5 4 4 4 7 7 18 3 3 7 5 5 6 6 6 12 7 7 13 1 1 1 11 11 22 10 10 10 14 14 24 8 8 13 9 9 12 11 11 11 15 15 29 14 14 14 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 26 4 6 16 6 16 16 3 5 17 5 17 17 7 18 19 18 19 19 7 8 8 6 9 9 12 20 20 13 21 21 11 22 23 22 23 23 14 24 25 24 25 25 13 27 27 12 28 28 15 29 30 29 30 30 31 32 33 32 33 33 114.5351 110.8881 109.1253 107.4099 111.6089 104.4955 111.5567 112.3116 109.693 105.5562 110.1166 106.9555 111.0972 113.2145 105.0454 109.5746 111.9683 111.4849 112.4183 106.4172 110.7083 128.3416 120.9485 111.4933 128.0107 120.4958 118.479 120.7602 120.7574 118.5051 121.1079 120.3868 103.7983 109.5576 108.255 113.1745 112.0928 109.6931 112.3986 109.8225 108.4207 110.4493 109.4669 106.0632 120.6373 119.4022 119.9604 120.9291 119.2441 119.8265 111.6581 109.1076 110.1565 109.832 109.7625 106.1722 111.5298 111.798 111.1536 107.4034 107.2659 107.4546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 26 26 26 1 1 1 6 6 6 16 16 16 1 1 4 4 16 16 2 2 2 3 3 3 17 17 17 4 4 18 18 19 19 3 3 8 8 3 3 7 7 5 5 6 6 6 6 20 20 7 7 21 21 1 1 1 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 8 8 27 27 11 11 11 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 15 4 6 16 11 22 23 3 5 17 2 5 17 2 5 17 2 5 17 7 8 7 8 7 8 7 18 19 7 18 19 7 18 19 6 9 6 9 6 9 5 9 5 9 12 20 12 20 13 21 13 21 13 27 13 27 12 28 12 28 14 24 25 14 24 25 14 24 25 15 29 30 15 29 30 15 29 30 9 28 9 28 31 32 33 31 32 33 31 32 33 -94.0762 153.194 29.6789 174.954 53.8037 -65.7832 -83.5196 161.5727 39.0448 120.0475 -125.9417 -1.9329 -125.3228 -11.3121 112.6967 -3.7385 110.2722 -125.719 123.8232 -56.6269 7.9918 -172.4583 -113.0932 66.4568 127.3285 7.4541 -110.3784 10.5488 -109.3256 132.8419 -112.1501 127.9755 10.143 -5.8902 173.936 112.706 -67.4678 -127.8912 51.935 -1.4322 178.7267 178.9794 -0.8617 -178.8395 1.8254 0.6696 -178.6655 -179.3775 0.4437 0.4348 -179.7439 -0.0814 -179.9381 179.2538 -0.6029 0.1507 179.9632 -179.6719 0.1407 -86.3259 150.2898 34.8181 32.3653 -91.019 153.5092 157.0713 33.687 -81.7848 179.0741 57.4809 -58.6969 -57.8927 -179.4859 64.3363 58.5315 -63.0617 -179.2395 -0.3329 179.8557 179.523 -0.2884 -60.0925 60.1772 -179.7474 61.0809 -178.6495 -58.574 177.4526 -62.2778 57.7976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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= 7314 LenP2D= 24098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.32D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00299 0.00321 0.00375 0.00419 0.00910 0.01043 0.01144 0.01317 0.01563 0.02052 0.02084 0.02087 0.02137 0.02161 0.02175 0.03363 0.03467 0.03548 0.04163 0.04828 0.04853 0.05276 0.05345 0.05437 0.05504 0.05547 0.05832 0.06023 0.06142 0.06314 0.07051 0.07994 0.08326 0.08485 0.08800 0.11219 0.12039 0.12198 0.12299 0.13629 0.14615 0.15846 0.15994 0.15999 0.16000 0.16003 0.16015 0.16022 0.17017 0.20751 0.21888 0.21965 0.21999 0.22484 0.22883 0.23468 0.24598 0.25480 0.26645 0.27767 0.29161 0.29767 0.30015 0.30768 0.31837 0.32333 0.32506 0.32687 0.32828 0.32941 0.32969 0.33102 0.33317 0.33417 0.33490 0.34048 0.34132 0.34152 0.34927 0.35030 0.35052 0.35220 0.37515 0.38378 0.39780 0.41675 0.41804 0.44396 0.46459 0.46864 0.47208 0.52448 RFO step: Lambda=-1.32365947D-07. 1 2 3 0.00111172 0.00000222 0.00000000 0.00000317 0.00000244 0.00000244 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 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 2.77327 2.78022 2.77481 1.87121 2.96092 2.86631 2.11025 2.93129 2.10106 2.87455 2.09373 2.08527 2.67935 2.65902 2.66284 2.67629 2.06890 2.67734 2.07157 2.89559 2.11013 2.10387 2.92076 2.09706 2.09326 2.67763 2.07097 2.07141 2.91598 2.08912 2.09746 2.09098 2.09182 2.08887 1.98437 1.90849 2.00469 1.91800 1.90675 1.80097 1.88750 1.94447 1.99866 1.88814 1.94065 1.83729 1.86822 1.92824 1.80447 1.88422 1.96718 1.94514 1.98756 1.87379 1.92674 2.24024 2.11621 1.92791 2.25816 2.09709 2.07004 2.09901 2.11395 2.07602 2.10783 2.09931 1.88388 1.92339 1.91368 1.91429 1.93945 1.88938 1.97801 1.89192 1.89358 1.91502 1.91421 1.86770 2.10152 2.09332 2.08833 2.10546 2.08992 2.08778 1.96398 1.89714 1.90441 1.92283 1.91228 1.86020 1.93708 1.94208 1.94297 1.87838 1.87944 1.88102 -1.28546 2.97680 0.83848 -2.97520 1.21784 -0.86018 -1.24534 2.99531 0.87495 1.67311 -2.53862 -0.48643 -2.52287 -0.45142 1.60077 -0.46126 1.61019 -2.62080 2.43228 -0.71167 0.28629 -2.85766 -1.73506 1.40418 2.59377 0.53111 -1.53541 0.44971 -1.61294 2.60371 -1.56141 2.65912 0.59259 -0.28551 2.86412 1.73423 -1.39932 -2.42602 0.72361 -0.00256 3.13185 3.14120 -0.00758 -3.13317 0.02914 0.00584 -3.11504 3.13565 -0.01354 0.00277 3.13676 0.00054 -3.13492 3.12124 -0.01423 0.00355 3.13647 -3.13048 0.00244 -1.09282 3.06004 1.03768 1.00308 -1.12725 3.13357 3.09146 0.96114 -1.06122 3.14000 1.00533 -1.01679 -1.02579 3.12273 1.10061 1.02104 -1.11363 -3.13575 -0.00525 -3.13819 3.13023 -0.00271 -1.05198 1.03933 3.13795 1.06812 -3.12375 -1.02513 3.10927 -1.08259 1.01602 0.00011 -0.00003 0.00008 -0.00004 -0.00001 0.00005 -0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00004 -0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00008 0.00037 -0.00002 0.00002 -0.00006 -0.00013 0.00005 -0.00010 0.00005 -0.00008 0.00007 -0.00011 0.00015 0.00011 -0.00011 0.00000 -0.00010 -0.00001 0.00004 -0.00014 0.00007 0.00011 0.00008 -0.00008 0.00011 0.00000 0.00000 0.00009 -0.00005 -0.00007 0.00000 -0.00003 -0.00001 -0.00014 0.00017 -0.00022 0.00008 -0.00014 0.00013 0.00007 0.00010 -0.00041 0.00017 -0.00011 0.00015 0.00020 0.00002 0.00010 0.00011 -0.00008 0.00019 -0.00028 -0.00001 0.00006 -0.00005 -0.00002 0.00010 -0.00010 0.00000 0.00002 -0.00008 0.00006 0.00001 -0.00006 0.00005 0.00029 -0.00014 0.00001 -0.00004 -0.00013 0.00002 0.00001 -0.00009 0.00028 -0.00016 0.00003 -0.00007 -0.00002 0.00012 -0.00010 0.00001 0.00008 -0.00008 -0.00012 0.00012 0.00006 0.00001 0.00002 -0.00008 0.00005 -0.00008 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00007 -0.00015 0.00044 0.00040 0.00046 -0.00479 -0.00485 -0.00492 0.00082 0.00089 0.00109 0.00088 0.00096 0.00115 0.00110 0.00117 0.00137 -0.00061 -0.00111 -0.00046 -0.00097 -0.00066 -0.00117 -0.00141 -0.00172 -0.00174 -0.00110 -0.00141 -0.00143 -0.00143 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0.00074 0.00083 0.00089 0.00104 0.00114 -0.00043 -0.00097 -0.00027 -0.00082 -0.00056 -0.00111 -0.00114 -0.00128 -0.00120 -0.00090 -0.00103 -0.00095 -0.00107 -0.00121 -0.00113 0.00074 0.00092 0.00095 0.00113 0.00072 0.00090 -0.00028 -0.00045 0.00022 0.00005 0.00051 0.00051 -0.00009 -0.00009 -0.00020 -0.00018 0.00000 0.00002 0.00007 0.00001 0.00007 0.00001 -0.00002 0.00005 -0.00004 0.00004 0.00016 0.00050 0.00040 0.00018 0.00052 0.00042 0.00021 0.00054 0.00044 0.00072 0.00064 0.00084 0.00048 0.00040 0.00059 0.00023 0.00015 0.00035 -0.00002 -0.00009 0.00005 -0.00003 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00004 -0.00011 -0.00012 -0.00007 2.77362 2.78016 2.77512 1.87111 2.96083 2.86638 2.11004 2.93138 2.10094 2.87457 2.09368 2.08533 2.67933 2.65907 2.66292 2.67627 2.06889 2.67732 2.07155 2.89576 2.10998 2.10389 2.92081 2.09713 2.09321 2.67767 2.07096 2.07141 2.91597 2.08912 2.09745 2.09096 2.09180 2.08889 1.98423 1.90881 2.00443 1.91806 1.90654 1.80118 1.88760 1.94461 1.99831 1.88840 1.94057 1.83734 1.86834 1.92825 1.80465 1.88431 1.96716 1.94514 1.98743 1.87369 1.92671 2.24031 2.11617 1.92797 2.25806 2.09713 2.07006 2.09893 2.11401 2.07599 2.10779 2.09937 1.88420 1.92323 1.91360 1.91435 1.93920 1.88950 1.97813 1.89182 1.89394 1.91475 1.91413 1.86767 2.10153 2.09339 2.08824 2.10546 2.09001 2.08769 1.96392 1.89717 1.90442 1.92290 1.91240 1.86001 1.93707 1.94210 1.94309 1.87838 1.87935 1.88098 -1.28520 2.97692 0.83852 -2.97415 1.21872 -0.85928 -1.25114 2.98948 0.86899 1.67361 -2.53796 -0.48568 -2.52230 -0.45068 1.60160 -0.46038 1.61123 -2.61967 2.43185 -0.71264 0.28602 -2.85848 -1.73562 1.40307 2.59262 0.52983 -1.53661 0.44881 -1.61398 2.60276 -1.56249 2.65791 0.59146 -0.28477 2.86505 1.73518 -1.39819 -2.42530 0.72451 -0.00284 3.13140 3.14142 -0.00753 -3.13266 0.02965 0.00575 -3.11513 3.13545 -0.01372 0.00277 3.13678 0.00061 -3.13491 3.12131 -0.01422 0.00352 3.13652 -3.13052 0.00248 -1.09265 3.06054 1.03808 1.00326 -1.12673 3.13399 3.09167 0.96168 -1.06078 3.14071 1.00597 -1.01595 -1.02531 3.12313 1.10121 1.02127 -1.11348 -3.13540 -0.00527 -3.13828 3.13028 -0.00273 -1.05204 1.03927 3.13793 1.06811 -3.12376 -1.02510 3.10916 -1.08271 1.01595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.004811 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.206208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 3 10 4 26 4 6 16 5 17 7 18 19 7 8 9 12 20 13 21 11 22 23 14 24 25 13 27 28 15 29 30 31 32 33 1.4676 1.4712 1.4684 0.9902 1.5669 1.5168 1.1167 1.5512 1.1118 1.5211 1.108 1.1035 1.4179 1.4071 1.4091 1.4162 1.0948 1.4168 1.0962 1.5323 1.1166 1.1133 1.5456 1.1097 1.1077 1.4169 1.0959 1.0961 1.5431 1.1055 1.1099 1.1065 1.1069 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 4 4 6 2 2 2 3 3 5 4 4 4 7 7 18 3 3 7 5 5 6 6 6 12 7 7 13 1 1 1 11 11 22 10 10 10 14 14 24 8 8 13 9 9 12 11 11 11 15 15 29 14 14 14 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 26 4 6 16 6 16 16 3 5 17 5 17 17 7 18 19 18 19 19 7 8 8 6 9 9 12 20 20 13 21 21 11 22 23 22 23 23 14 24 25 24 25 25 13 27 27 12 28 28 15 29 30 29 30 30 31 32 33 32 33 33 113.6962 109.3484 114.8605 109.8933 109.2489 103.1882 108.1458 111.4098 114.5145 108.1826 111.1911 105.269 107.0411 110.4801 103.3883 107.9576 112.7111 111.4481 113.8787 107.3604 110.3939 128.3562 121.2498 110.4611 129.3828 120.1545 118.6045 120.2642 121.1204 118.9474 120.7696 120.2815 107.9386 110.2024 109.6459 109.6808 111.1222 108.2536 113.3319 108.3991 108.4942 109.7223 109.6764 107.0113 120.4083 119.9382 119.6526 120.6338 119.7436 119.6208 112.5277 108.698 109.1148 110.1698 109.5655 106.5815 110.9867 111.2731 111.324 107.6235 107.6843 107.7742 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 10 3 3 3 26 26 26 1 1 1 6 6 6 16 16 16 1 1 4 4 16 16 2 2 2 3 3 3 17 17 17 4 4 18 18 19 19 3 3 8 8 3 3 7 7 5 5 6 6 6 6 20 20 7 7 21 21 1 1 1 22 22 22 23 23 23 10 10 10 24 24 24 25 25 25 8 8 27 27 11 11 11 29 29 29 30 30 1 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 4 6 16 11 22 23 3 5 17 2 5 17 2 5 17 2 5 17 7 8 7 8 7 8 7 18 19 7 18 19 7 18 19 6 9 6 9 6 9 5 9 5 9 12 20 12 20 13 21 13 21 13 27 13 27 12 28 12 28 14 24 25 14 24 25 14 24 25 15 29 30 15 29 30 15 29 30 9 28 9 28 31 32 33 31 32 33 31 32 -73.6515 170.5583 48.0414 -170.4662 69.7769 -49.2846 -71.3527 171.6186 50.1308 95.8621 -145.4523 -27.8705 -144.5501 -25.8645 91.7173 -26.4284 92.2572 -150.161 139.3593 -40.7758 16.4033 -163.7319 -99.4114 80.4534 148.6118 30.4305 -87.9728 25.7665 -92.4149 149.1818 -89.4624 152.3563 33.953 -16.3585 164.1022 99.3642 -80.1752 -139.0006 41.4601 -0.1464 179.4418 179.9775 -0.4342 -179.5174 1.6695 0.3344 -178.4786 179.6596 -0.776 0.1587 179.7231 0.0312 -179.6177 178.8337 -0.8152 0.2031 179.7065 -179.3635 0.14 -62.6137 175.3274 59.4548 57.472 -64.5869 179.5405 177.1278 55.069 -60.8037 179.9086 57.6009 -58.2578 -58.7732 178.9192 63.0605 58.5014 -63.8063 -179.665 -0.301 -179.805 179.3489 -0.1552 -60.2743 59.5495 179.7913 61.1987 -178.9775 -58.7357 178.1481 -62.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.444689 0.000000 1.436893 2.456178 0.000000 2.448791 1.435402 1.567250 0.000000 3.546549 2.374586 2.501483 1.545455 0.000000 2.374744 3.484621 1.509038 2.432577 2.413180 0.000000 3.408205 3.439502 2.408105 2.418257 1.501578 1.417416 0.000000 3.042234 4.797473 2.606430 3.791955 3.724357 1.386071 2.439459 0.000000 4.611171 4.732815 3.721469 3.777970 2.597700 2.435622 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AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.423838 0.000000 1.467552 2.553500 0.000000 2.557762 1.468365 1.566852 0.000000 3.743643 2.446166 2.478164 1.551174 0.000000 2.443195 3.679890 1.516787 2.416631 2.414968 0.000000 3.571422 3.638362 2.410348 2.410963 1.521147 1.417852 0.000000 3.027185 5.032813 2.632370 3.784819 3.753272 1.407093 2.461739 0.000000 4.782163 4.979755 3.743693 3.784442 2.649444 2.450133 1.409115 2.855712 0.000000 1.471231 3.458447 2.460420 3.184786 4.631093 3.777613 4.804350 4.416637 6.109769 0.000000 2.429210 4.948028 3.769722 4.589066 6.003946 4.843489 5.996672 5.148781 7.195422 1.532279 0.000000 4.384733 6.070494 3.882946 4.772535 4.326486 2.427703 2.820850 1.416232 2.461883 5.807195 6.503645 0.000000 5.100795 6.047095 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5.453841 2.910500 4.306161 4.588289 2.175159 3.451791 1.094813 3.950318 4.106586 4.580829 2.192499 3.456599 5.032446 6.003165 3.265864 4.599829 5.124681 5.440120 0.000000 5.699101 5.383863 4.593276 4.322846 2.944430 3.448730 2.183535 3.951906 1.096226 6.966859 8.113211 3.454747 2.185250 8.240926 9.591584 5.128642 4.666244 3.291271 2.913598 5.046473 0.000000 2.132144 2.960448 2.813620 2.948020 4.494573 4.220678 4.985177 5.093863 6.342806 1.116631 2.178807 6.426545 6.955341 2.804950 4.241894 3.080394 2.778182 4.969807 5.061431 4.962046 7.076978 0.000000 2.122589 3.464685 2.645345 3.483410 4.839665 4.011158 5.048487 4.644727 6.369024 1.113321 2.194731 6.052153 6.784720 3.537927 4.758907 2.322580 3.809364 5.076507 5.695572 4.303884 7.227768 1.806966 0.000000 3.385459 5.368534 4.589599 5.283634 6.767225 5.795093 6.909622 6.166228 8.164204 2.157025 1.109716 7.544758 8.433291 2.185857 2.808120 4.649979 5.120428 7.231134 7.434140 5.584639 9.055951 2.522955 2.480011 0.000000 2.651180 5.573131 3.973179 5.089049 6.372422 4.829012 6.125590 4.847936 7.222381 2.156778 1.107705 6.173426 7.233580 2.183765 2.804446 4.108409 5.018133 6.903824 7.142658 4.088339 8.216666 3.086132 2.517586 1.782619 0.000000 3.292987 0.990203 2.835336 2.024854 3.312035 4.183217 4.379832 5.449981 5.761880 2.936332 4.345306 6.609904 6.738463 4.963575 6.447632 2.863498 2.353396 3.436181 3.788883 5.704635 6.239771 2.238700 2.979693 4.624685 5.090747 0.000000 5.109605 7.098085 4.799365 5.805061 5.421288 3.424489 3.916673 2.180800 3.450090 6.500913 7.012678 1.095908 2.178359 7.206569 8.092822 5.228804 6.075396 5.933297 6.036936 2.529070 4.353524 7.216914 6.737075 8.058346 6.539754 7.588687 0.000000 6.172918 7.063097 5.405507 5.803513 4.814692 3.903228 3.428816 3.447639 2.179395 7.606494 8.444224 2.178207 1.096142 8.541379 9.651256 5.916734 6.093206 5.241646 5.090290 4.359062 2.513382 8.036532 7.873375 9.487265 8.238049 7.786169 2.500910 0.000000 2.611417 5.449212 3.986648 4.609797 5.797642 4.575355 5.575038 4.731424 6.550144 2.789571 2.169466 5.844351 6.659113 1.105513 2.186234 4.720786 4.020566 6.649335 6.238314 4.317262 7.422456 3.114986 3.822724 3.090064 2.527185 5.046815 6.301191 7.596461 0.000000 3.363671 5.255204 4.611992 4.836634 6.240198 5.592978 6.434931 6.079298 7.582522 2.802993 2.178152 7.280914 7.950226 1.109927 2.181770 5.210597 4.159782 7.000868 6.580884 5.757230 8.349022 2.575532 3.810875 2.532390 3.095655 4.592912 7.867122 8.939158 1.776074 0.000000 4.547318 7.552385 6.009911 6.900066 8.147624 6.611652 7.812805 6.431878 8.737836 4.265205 2.837516 7.526022 8.602695 2.197368 1.106498 6.450781 6.456654 8.894926 8.701526 5.662807 9.699723 4.806724 4.961975 3.176893 2.621189 7.007461 7.703164 9.487388 2.548748 3.108353 0.000000 5.015791 7.408534 6.439685 7.051925 8.468086 7.353679 8.449614 7.481947 9.539741 4.267266 2.836406 8.693295 9.641543 2.201325 1.106942 6.812489 6.544604 9.158659 8.951463 6.826641 10.429552 4.469245 4.943158 2.622871 3.166430 6.681456 9.034476 10.598735 3.113047 2.551752 1.786426 0.000000 5.047125 7.637614 6.466754 6.995878 8.253261 7.104224 8.095356 7.134680 9.020960 4.764900 3.532145 8.167376 9.046706 2.200786 1.105384 7.095046 6.303824 9.104684 8.598717 6.576430 9.867488 4.929192 5.679757 3.822340 3.820975 7.047117 8.457671 9.913571 2.537583 2.527211 1.785861 1.787244 0.000000 0.8849539 0.3234033 0.2560580 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 7288 LenP2D= 23974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.07D-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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.427232348358 -655.516806339119 -0.089573990761 -655.721786130311 -0.204979791192 -655.730222678490 -0.008436548179 -655.733931380859 -0.003708702369 -655.734079114772 -0.000147733914 -655.734090967583 -0.000011852810 -655.734093882051 -0.000002914468 -655.733953495538 0.000140386513 -655.733953764121 -0.000000268583 -655.733953708883 0.000000055237 -655.733953822900 -0.000000114017 -655.733953825641 -0.000000002740 -655.733953825762 -0.000000000121 -655.733953825773 -0.000000000011 -655.733953826 15 6.530687516981e+02 -3.502580337751e+03 1.206683830876e+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. -6.96295971e-01 1.47968123e-01 1.27981977e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 -0.005594399 -0.014836508 0.002254108 0.007194137 0.027625515 -0.001034263 0.005811097 -0.008560387 -0.016008257 0.011751478 0.003106564 0.007494480 0.001934833 0.002037360 -0.008129009 0.002993556 0.015805730 -0.009183785 -0.010054754 0.002243335 0.004177595 0.000033416 -0.006227032 0.008118774 0.007171518 -0.004201734 -0.002169651 0.002399063 -0.013613719 0.001542466 -0.005065368 0.001701216 0.004801365 -0.003363088 -0.007488552 0.009734690 0.011485494 -0.001425586 -0.007129772 0.002719577 0.000688135 -0.002705181 -0.002931735 -0.001026731 -0.005142674 -0.000293139 0.003094652 -0.000334624 0.000157825 -0.007225349 0.001201229 -0.004670187 -0.001344783 0.001209791 0.000349780 -0.000699051 -0.001884599 -0.002962955 -0.001547858 0.003870020 0.003813689 0.001516743 -0.005234711 -0.006461274 0.006719065 -0.000220007 -0.001546926 0.003310105 0.005390108 -0.003427840 0.001302223 -0.000148705 0.000589567 0.004817462 0.001044462 -0.012637710 0.004504010 0.003582208 0.002007577 -0.004370108 0.002735768 0.004170373 -0.002927567 -0.000364305 0.000059969 -0.000351353 0.001291663 -0.000978073 0.001424398 0.001276612 0.003266543 -0.005399919 0.000137126 -0.004464139 0.000628175 0.005566335 -0.003457906 0.000721546 -0.005739254 0.027625515 0.006134236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.747007016188 -655.747099413258 -0.000092397071 -655.747099070692 0.000000342567 -655.747233362427 -0.000134291736 -655.747233277166 0.000000085261 -655.747233615914 -0.000000338748 -655.747233634205 -0.000000018291 -655.747233638746 -0.000000004541 -655.747233638960 -0.000000000214 -655.747233638978 -0.000000000019 -655.747233638982 -0.000000000004 -655.747233639 11 6.523954747527e+02 -3.480136448015e+03 1.195735145031e+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. (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 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 -18.763392 -18.763010 -9.953139 -9.949891 -9.947304 -9.909547 -9.905058 -9.903852 -9.902345 -9.902223 -9.901196 -9.899897 -9.895053 -9.886897 -9.879312 -0.939215 -0.925470 -0.789937 -0.733583 -0.715679 -0.682013 -0.653233 -0.642692 -0.614635 -0.563740 -0.548807 -0.525461 -0.516563 -0.511123 -0.476101 -0.456949 -0.435637 -0.418973 -0.407649 -0.404501 -0.391421 -0.385195 -0.373680 -0.362459 -0.359188 -0.346298 -0.340659 -0.334007 -0.323452 -0.311608 -0.304092 -0.301456 -0.292117 -0.288411 -0.283674 -0.280140 -0.260913 -0.229242 -0.221794 -0.213494 -0.199548 -0.038175 -0.031562 0.026751 0.061146 0.086335 0.090908 0.097108 0.100572 0.102198 0.114070 0.124547 0.126854 0.134465 0.136914 0.142977 0.149405 0.155579 0.161061 0.161944 0.166513 0.175093 0.180013 0.187420 0.197452 0.202804 0.208226 0.219101 0.223921 0.227474 0.235390 0.243919 0.254732 0.263201 0.265023 0.274541 0.280872 0.290311 0.295033 0.296373 0.305332 0.306330 0.320069 0.324637 0.335158 0.342452 0.350097 0.355104 0.366238 0.370807 0.382589 0.390532 0.398776 0.406658 0.409504 0.419412 0.429223 0.431960 0.436490 0.442350 0.445680 0.450239 0.480208 0.484677 0.503325 0.514189 0.528220 0.535842 0.547768 0.590396 0.625464 0.626025 0.645372 0.650658 0.669685 0.716057 0.718425 0.733644 0.772952 0.811413 0.835737 0.849190 0.879109 0.888052 0.912315 0.925061 0.936268 0.945246 0.953663 0.967476 0.976822 0.997075 1.014615 1.023803 1.037519 1.058775 1.075223 1.086567 1.094747 1.110728 1.136665 1.147738 1.175772 1.180107 1.202275 1.203191 1.227454 1.241838 1.273662 1.295010 1.352344 1.418154 1.458893 1.471416 1.701519 1.797832 22.320412 22.487681 22.521589 22.554422 22.578397 22.586954 22.632375 22.645585 22.667306 22.672663 22.700079 22.705647 22.799536 41.510748 41.561763 29.118272 29.117417 15.959737 15.957626 15.959149 15.953838 15.952270 15.956309 15.954902 15.956236 15.954835 15.955700 15.957385 15.958959 15.957785 2.412369 2.583642 1.498355 1.495230 1.426862 1.583361 1.514281 1.680193 1.610838 1.489603 1.591886 1.356294 1.514079 1.313757 1.273685 1.252997 1.405256 1.087487 1.340190 1.269539 1.099495 1.200502 1.179508 1.283661 1.230571 1.267516 1.215919 1.473053 1.240277 1.490279 1.176999 1.663339 1.502187 1.363044 1.527260 1.125359 1.948603 2.228525 1.218014 1.315552 2.077752 1.408589 1.435035 1.426698 1.880414 1.314170 1.391201 1.443477 1.227074 1.282077 1.231334 1.501453 1.098978 1.255521 1.436493 1.232786 1.184905 1.274903 1.424869 1.356807 1.169751 1.356578 1.310694 1.185013 1.347252 1.124420 1.367022 1.284946 1.415330 1.107100 1.541233 1.777812 1.421271 1.899832 1.292978 1.341794 1.459718 1.507824 1.549294 1.360649 1.540789 1.380434 1.491022 1.501359 1.596717 1.721456 1.676025 1.694581 1.781740 1.599136 1.652097 1.722707 1.677161 1.827333 1.724537 1.840703 2.391209 2.115146 1.991437 2.241608 1.680191 2.340894 2.373849 2.387533 2.002623 1.710046 2.117504 1.920274 2.133046 1.993025 2.647735 1.936959 2.161244 2.378636 2.028815 2.167073 2.848509 2.146641 2.630384 2.544679 2.603883 3.035285 2.948331 2.919204 2.944501 2.972621 2.952216 3.018446 2.924225 3.040743 2.923595 2.946010 2.927078 2.846401 2.922060 2.625055 2.719471 2.690654 2.686233 2.578193 2.653366 2.698453 2.806015 2.654666 2.676249 2.669769 2.898291 2.800834 2.942989 2.699642 2.973005 2.908445 2.998316 2.981674 4.743349 5.221984 57.410221 57.410921 57.415039 57.407044 57.403833 57.404123 57.403005 57.396963 57.381933 57.382166 57.391718 57.388849 57.384975 105.849739 105.843929 6.523954747527D+02 PT2172.300S Sat Feb 3 11:59:30 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 O 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 -0.266598 -0.438219 -0.174632 -0.152777 -0.585902 0.275051 0.246233 -0.411215 -0.402537 -0.257015 -0.377799 -0.236216 -0.230952 -0.362116 -0.697466 0.229223 0.238744 0.258394 0.226257 0.252762 0.246789 0.169569 0.199305 0.186023 0.222527 0.336049 0.228023 0.227514 0.215838 0.190135 0.217516 0.209070 0.218421 0.00000 -9.90955 -9.90506 -9.90385 -9.90234 -9.90222 -9.90120 -9.89990 -9.89505 -9.88690 -9.87931 -0.93922 -0.92547 -0.78994 -0.73358 -0.71568 -0.68201 -0.65323 -0.64269 -0.61463 -0.56374 -0.54881 -0.52546 -0.51656 -0.51112 -0.47610 -0.45695 -0.43564 -0.41897 -0.40765 -0.40450 -0.39142 -0.38520 -0.37368 -0.36246 -0.35919 -0.34630 -0.34066 -0.33401 -0.32345 -0.31161 -0.30409 -0.30146 -0.29212 -0.28841 -0.28367 -0.28014 -0.26091 -0.22924 -0.22179 -0.21349 -0.19955 -0.03818 -0.03156 0.02675 0.06115 0.08634 0.09091 0.09711 0.10057 0.10220 0.11407 0.12455 0.12685 0.13446 0.13691 0.14298 0.14940 0.15558 0.16106 0.16194 0.16651 0.17509 0.18001 0.18742 0.19745 0.20280 0.20823 0.21910 0.22392 0.22747 0.23539 0.24392 0.25473 0.26320 0.26502 0.27454 0.28087 0.29031 0.29503 0.29637 0.30533 0.30633 0.32007 0.32464 0.33516 0.34245 0.35010 0.35510 0.36624 0.37081 0.38259 0.39053 0.39878 0.40666 0.40950 0.41941 0.42922 0.43196 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1.17443 0.81415 0.74513 0.62011 0.78667 0.86296 0.92679 0.02700 0.12730 0.16301 1.17430 0.81420 0.72593 0.62476 0.87988 0.89114 0.88966 0.10115 0.13492 0.14398 1.17442 0.81417 0.75502 0.52130 0.88029 0.91337 0.80918 0.01823 0.16927 0.17628 1.17443 0.81417 0.75617 0.52228 0.89888 0.89521 0.80519 0.14402 0.05488 0.16117 1.17430 0.81433 0.72531 0.60114 0.89577 0.89229 0.86644 0.12196 0.12787 0.12348 1.17426 0.81437 0.72490 0.68604 0.88467 0.89812 0.91702 0.16710 0.19260 0.23077 0.50872 0.28286 0.51307 0.26053 0.50554 0.24593 0.51250 0.25407 0.51414 0.22836 0.51600 0.24218 0.51664 0.32504 0.51503 0.28683 0.51133 0.30375 0.51086 0.28231 0.49079 0.16985 0.51606 0.25860 0.51621 0.25902 0.51167 0.25369 0.51408 0.30480 0.51068 0.27753 0.51099 0.28571 0.51113 0.27084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 -0.279507 -0.443472 -0.113853 -0.145518 -0.584707 0.239142 0.259926 -0.406059 -0.410471 -0.247553 -0.379916 -0.231519 -0.226389 -0.342888 -0.689853 0.208414 0.226403 0.248524 0.233435 0.257499 0.241819 0.158314 0.198135 0.184918 0.206824 0.339359 0.225345 0.224767 0.234633 0.181124 0.211793 0.203298 0.218030 0.00000 -5.10654446e-01 2.87865836e-02 5.66033434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2980 0.0732 0.1439 1.3080 -81.5681 -92.8908 -89.4800 -6.7401 -4.0170 -1.9149 6.4116 -4.9112 -1.5004 -6.7401 -4.0170 -1.9149 52.0733 -37.9774 15.8890 9.0040 7.3675 -7.5998 10.1650 4.6681 13.6355 -3.7242 -4135.2916 -1442.9103 -365.7689 -122.0338 32.5857 -130.6470 53.8951 112.0150 59.1630 -865.8538 -764.1682 -285.8693 22.7123 46.6783 0.4263 0 -655.7472336 4.445E-9 3.412E-5 4.7668496,-3.6513396,-1.11551,-5.0110809,-2.9865063,-1.4236752 C01 [X(C13H18O2)] -0.5106544 0.0287866 0.0566033 @ -0.000104572 0.000006155 -0.000003436 -0.000110273 0.000012092 0.000052570 0.000147144 0.000144184 0.000053375 0.000009919 -0.000052626 -0.000041495 0.000001490 -0.000039656 0.000005298 -0.000011231 -0.000059576 -0.000005354 0.000004589 -0.000000468 -0.000003165 0.000002867 0.000012713 0.000011700 0.000024791 0.000008487 -0.000008243 0.000051924 0.000035597 -0.000070234 0.000005508 -0.000018404 0.000053556 0.000013346 -0.000006451 -0.000002615 -0.000005662 -0.000017734 0.000012065 -0.000054026 -0.000018169 0.000014565 0.000019270 0.000037549 0.000010241 -0.000025350 -0.000035403 -0.000038439 0.000010337 0.000014373 0.000018814 0.000005501 -0.000008999 -0.000017769 0.000010815 -0.000002385 -0.000012085 -0.000003635 0.000004170 -0.000000248 -0.000007284 -0.000007907 0.000001551 0.000016945 -0.000037602 0.000005825 -0.000006018 -0.000011275 0.000018158 -0.000023989 0.000007540 -0.000006085 -0.000023330 0.000006251 -0.000014430 0.000046411 0.000041306 -0.000029470 0.000001663 -0.000001620 0.000004168 -0.000002483 -0.000012798 0.000010540 0.000003072 0.000011807 -0.000009860 0.000021016 -0.000000688 -0.000007885 -0.000006531 0.000001583 -0.000003743 0.000000071 -0.000001537 -0.000004076 -0.000012293 -0.000010508 0.000006206 188.13789999999995 AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249491 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17896.inp" -scrdir="/scratch/" chk=000249491-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 000249491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 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 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 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| 0.000343 0.000077 0.081288 0.030116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.2585889776 186 432 186 56 56 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.423838 0.000000 1.467552 2.553500 0.000000 2.557762 1.468365 1.566852 0.000000 3.743643 2.446166 2.478164 1.551174 0.000000 2.443196 3.679890 1.516787 2.416631 2.414968 0.000000 3.571422 3.638363 2.410349 2.410963 1.521147 1.417851 0.000000 3.027186 5.032813 2.632370 3.784819 3.753272 1.407093 2.461739 0.000000 4.782163 4.979755 3.743693 3.784442 2.649443 2.450132 1.409114 2.855712 0.000000 1.471231 3.458446 2.460420 3.184786 4.631094 3.777614 4.804351 4.416638 6.109769 0.000000 2.429210 4.948027 3.769722 4.589067 6.003946 4.843490 5.996673 5.148781 7.195422 1.532279 0.000000 4.384733 6.070493 3.882946 4.772535 4.326486 2.427703 2.820850 1.416232 2.461883 5.807195 6.503646 0.000000 5.100795 6.047095 4.310414 4.771054 3.898505 2.807121 2.434225 2.458633 1.416789 6.523418 7.404496 1.416943 0.000000 2.982140 5.542119 4.396613 4.972907 6.325981 5.255801 6.282690 5.514959 7.374692 2.571522 1.545602 6.729895 7.562363 0.000000 4.387555 7.066241 5.842291 6.507976 7.833586 6.593874 7.686045 6.637376 8.693930 3.943306 2.568553 7.780168 8.728367 1.543071 0.000000 2.116898 2.596515 1.116696 2.189035 2.981168 2.187291 3.024575 3.121593 4.306104 2.630086 4.001266 4.369367 4.841086 4.952036 6.342048 0.000000 2.588216 2.138351 2.170772 1.111831 2.202080 2.901196 2.915625 4.133457 4.162967 3.195974 4.390964 5.084784 5.096134 4.436246 5.956586 3.038536 0.000000 4.378328 2.459367 2.974018 2.166441 1.107958 3.023171 2.184947 4.313219 3.133816 5.098590 6.563473 4.856180 4.382226 7.080980 8.599794 3.078413 3.057317 0.000000 4.509612 2.968680 3.416871 2.223853 1.103479 3.297684 2.211451 4.556872 2.957661 5.362602 6.678074 4.953941 4.309206 6.800413 8.299654 4.025759 2.441537 1.781809 0.000000 2.850846 5.453841 2.910500 4.306161 4.588289 2.175160 3.451791 1.094813 3.950318 4.106586 4.580829 2.192500 3.456599 5.032445 6.003164 3.265864 4.599829 5.124681 5.440121 0.000000 5.699101 5.383863 4.593276 4.322846 2.944430 3.448729 2.183534 3.951906 1.096226 6.966859 8.113211 3.454747 2.185251 8.240926 9.591583 5.128642 4.666243 3.291271 2.913598 5.046473 0.000000 2.132144 2.960448 2.813620 2.948021 4.494574 4.220678 4.985178 5.093864 6.342806 1.116631 2.178807 6.426545 6.955341 2.804950 4.241894 3.080394 2.778183 4.969808 5.061431 4.962046 7.076978 0.000000 2.122589 3.464685 2.645345 3.483410 4.839665 4.011158 5.048488 4.644727 6.369024 1.113321 2.194731 6.052153 6.784720 3.537927 4.758907 2.322579 3.809365 5.076507 5.695572 4.303883 7.227768 1.806966 0.000000 3.385459 5.368534 4.589599 5.283634 6.767225 5.795094 6.909623 6.166229 8.164203 2.157025 1.109716 7.544758 8.433291 2.185857 2.808121 4.649979 5.120429 7.231134 7.434141 5.584638 9.055951 2.522954 2.480011 0.000000 2.651180 5.573130 3.973179 5.089049 6.372423 4.829013 6.125590 4.847937 7.222381 2.156778 1.107705 6.173426 7.233580 2.183764 2.804446 4.108409 5.018134 6.903824 7.142658 4.088339 8.216666 3.086131 2.517586 1.782619 0.000000 3.292988 0.990202 2.835336 2.024854 3.312035 4.183217 4.379832 5.449981 5.761880 2.936333 4.345306 6.609904 6.738463 4.963576 6.447633 2.863498 2.353397 3.436180 3.788883 5.704635 6.239770 2.238701 2.979694 4.624685 5.090747 0.000000 5.109606 7.098086 4.799366 5.805062 5.421288 3.424489 3.916673 2.180801 3.450091 6.500914 7.012679 1.095909 2.178359 7.206570 8.092822 5.228805 6.075397 5.933298 6.036936 2.529071 4.353524 7.216915 6.737075 8.058347 6.539755 7.588687 0.000000 6.172918 7.063097 5.405507 5.803513 4.814692 3.903227 3.428816 3.447638 2.179396 7.606494 8.444224 2.178207 1.096142 8.541380 9.651257 5.916735 6.093207 5.241647 5.090290 4.359062 2.513382 8.036532 7.873375 9.487265 8.238049 7.786169 2.500910 0.000000 2.611417 5.449212 3.986648 4.609797 5.797642 4.575355 5.575038 4.731424 6.550144 2.789571 2.169467 5.844351 6.659112 1.105514 2.186234 4.720786 4.020567 6.649335 6.238315 4.317262 7.422455 3.114986 3.822724 3.090065 2.527185 5.046816 6.301192 7.596461 0.000000 3.363671 5.255204 4.611992 4.836634 6.240198 5.592979 6.434931 6.079298 7.582522 2.802993 2.178153 7.280914 7.950226 1.109928 2.181770 5.210597 4.159783 7.000869 6.580884 5.757230 8.349022 2.575532 3.810875 2.532390 3.095655 4.592913 7.867123 8.939159 1.776075 0.000000 4.547318 7.552385 6.009910 6.900066 8.147624 6.611652 7.812805 6.431878 8.737836 4.265205 2.837516 7.526022 8.602695 2.197367 1.106498 6.450780 6.456655 8.894926 8.701526 5.662807 9.699723 4.806723 4.961974 3.176893 2.621189 7.007461 7.703164 9.487388 2.548748 3.108353 0.000000 5.015791 7.408533 6.439685 7.051925 8.468086 7.353679 8.449614 7.481947 9.539740 4.267265 2.836406 8.693295 9.641543 2.201324 1.106942 6.812488 6.544605 9.158659 8.951463 6.826640 10.429552 4.469245 4.943158 2.622871 3.166430 6.681456 9.034476 10.598735 3.113047 2.551752 1.786426 0.000000 5.047125 7.637614 6.466755 6.995878 8.253261 7.104224 8.095356 7.134681 9.020960 4.764900 3.532146 8.167376 9.046706 2.200786 1.105384 7.095046 6.303825 9.104684 8.598718 6.576430 9.867488 4.929192 5.679757 3.822341 3.820975 7.047118 8.457672 9.913571 2.537583 2.527212 1.785862 1.787244 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,11,13,12,9,8,10,5,7,6,4,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33OOCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s4;s3;s5s6;s6;s7;s1;s10;s8;s9s12;s11;s14;s3;s4;s5;s5;s8;s9;s10;s10;s11;s11;s2;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8849539 0.3234033 0.2560580 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= 7288 LenP2D= 23974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.07D-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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.462331229585 -655.544119504262 -0.081788274677 -655.731634493722 -0.187514989460 -655.741938281420 -0.010303787698 -655.746758315954 -0.004820034534 -655.747114867190 -0.000356551236 -655.747139412337 -0.000024545147 -655.747142623198 -0.000003210860 -655.747216449656 -0.000073826458 -655.747216612262 -0.000000162606 -655.747216619124 -0.000000006862 -655.747216659154 -0.000000040029 -655.747216661246 -0.000000002092 -655.747216661370 -0.000000000123 -655.747216661410 -0.000000000041 -655.747216661406 0.000000000005 -655.747216661 16 6.523955971332e+02 -3.480136605709e+03 1.195735202937e+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=154511327. 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= 7.28D-15 1.00D-09 XBig12= 2.23D+02 7.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 5.30D+01 1.74D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.12D-01 5.15D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 3.25D-05 6.34D-04. 52 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 8.22D-09 1.51D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 7.94D-13 1.15D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 4.97D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.288 10.172 152.420 -15.600 6.931 101.002 268.448 16.186 273.747 -41.587 20.725 172.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1808.300S Sat Feb 3 12:07:21 2018 -18.76339 -18.76301 -9.95314 -9.94989 -9.94730 -9.90955 -9.90506 -9.90385 -9.90235 -9.90222 -9.90120 -9.89989 -9.89505 -9.88689 -9.87931 -0.93921 -0.92547 -0.78993 -0.73358 -0.71568 -0.68201 -0.65323 -0.64269 -0.61464 -0.56374 -0.54881 -0.52546 -0.51656 -0.51112 -0.47610 -0.45695 -0.43563 -0.41897 -0.40765 -0.40450 -0.39142 -0.38520 -0.37368 -0.36246 -0.35919 -0.34630 -0.34066 -0.33401 -0.32345 -0.31161 -0.30409 -0.30146 -0.29212 -0.28841 -0.28367 -0.28014 -0.26091 -0.22924 -0.22179 -0.21350 -0.19955 -0.03817 -0.03157 0.02674 0.06115 0.08634 0.09092 0.09711 0.10057 0.10221 0.11407 0.12455 0.12685 0.13446 0.13691 0.14298 0.14940 0.15557 0.16106 0.16194 0.16652 0.17509 0.18002 0.18742 0.19745 0.20280 0.20822 0.21910 0.22392 0.22747 0.23539 0.24392 0.25473 0.26320 0.26505 0.27453 0.28088 0.29030 0.29507 0.29638 0.30534 0.30631 0.32010 0.32465 0.33519 0.34247 0.35013 0.35511 0.36624 0.37082 0.38259 0.39054 0.39877 0.40667 0.40951 0.41943 0.42923 0.43196 0.43646 0.44238 0.44568 0.45023 0.48021 0.48468 0.50333 0.51419 0.52822 0.53584 0.54777 0.59040 0.62548 0.62604 0.64539 0.65069 0.66970 0.71604 0.71843 0.73366 0.77297 0.81140 0.83574 0.84919 0.87911 0.88805 0.91231 0.92506 0.93627 0.94525 0.95366 0.96749 0.97683 0.99708 1.01462 1.02379 1.03752 1.05878 1.07521 1.08655 1.09473 1.11073 1.13666 1.14775 1.17577 1.18010 1.20228 1.20319 1.22748 1.24185 1.27366 1.29502 1.35233 1.41816 1.45890 1.47143 1.70152 1.79783 22.32041 22.48769 22.52159 22.55442 22.57841 22.58695 22.63238 22.64559 22.66731 22.67267 22.70008 22.70564 22.79953 41.51075 41.56177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 -0.279528 -0.443456 -0.114078 -0.145570 -0.584524 0.239307 0.259800 -0.406183 -0.410420 -0.247438 -0.379841 -0.231512 -0.226377 -0.342753 -0.689897 0.208473 0.226454 0.248487 0.233403 0.257505 0.241819 0.158314 0.198117 0.184880 0.206776 0.339367 0.225342 0.224756 0.234589 0.181077 0.211782 0.203301 0.218027 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 O C C C C C C C C C C C C C -0.279528 -0.104089 0.094396 0.080884 -0.102634 0.239307 0.259800 -0.148678 -0.168602 0.108993 0.011816 -0.006170 -0.001621 0.072914 -0.056787 0.00000 5.11911526e-01 4.41566892e-02 -2.88478335e-02 1.74288421e+02 1.01722965e+01 1.52420411e+02 -1.56001739e+01 6.93081089e+00 1.01001917e+02 -8.7681 -7.0073 -4.4336 -0.0009 -0.0006 -0.0006 24.1504 38.3924 57.3487 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 23.5761 38.3607 57.2567 71.5712 88.3568 113.6849 175.3377 211.8079 227.5621 242.3112 249.4926 276.0433 291.6932 302.1479 349.3526 413.1409 439.6258 457.3822 489.1748 500.2675 576.7259 597.4766 641.3133 712.9424 741.8163 754.8120 805.3165 824.7832 834.7007 857.1339 868.1385 888.3421 927.4221 948.8348 966.6058 988.2207 993.4071 1008.5282 1020.7936 1022.2820 1031.4859 1045.8262 1079.4671 1102.3503 1124.0423 1133.9114 1136.9087 1167.7179 1175.5748 1207.5299 1211.2630 1217.3553 1228.7472 1241.2028 1246.1099 1283.9430 1289.5848 1297.4218 1304.1636 1315.6894 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