Gaussian 09 GINC-KIMIK2077 CBGUSER 000256368 EM64L-G09RevD.01 24-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 252.18009999999987 0 1 AuxInfo=1/0/N:19,20,9,10,4,14,15,11,12,16,17,5,6,8,13,18,7,1,2,3/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s6;s9;s10;s2s11s12;s8;s8;s14;s15;s3s16s17;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22981.inp" -scrdir="/scratch/" chk=000256368.chk nprocshared=4 mem=3GB #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 000256368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 19 19 19 20 20 20 7 13 19 18 20 5 6 21 22 7 23 24 9 10 8 14 15 11 25 12 26 13 27 13 28 16 29 17 30 18 31 18 32 33 34 35 36 37 38 1.2162 1.3797 1.447 1.3706 1.4501 1.535 1.5024 1.111 1.1108 1.5142 1.1095 1.1097 1.4089 1.3995 1.4887 1.4082 1.4062 1.389 1.0901 1.3997 1.09 1.4111 1.0873 1.3985 1.084 1.3874 1.0916 1.3946 1.0968 1.4135 1.0877 1.4021 1.0845 1.0937 1.0935 1.0979 1.0938 1.0938 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 18 5 5 5 6 6 21 4 4 4 7 7 23 4 4 9 1 1 5 7 7 14 6 6 11 6 6 12 9 9 13 10 10 13 2 2 11 8 8 16 8 8 17 14 14 18 15 15 18 3 3 16 2 2 2 33 33 34 3 3 3 36 36 37 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 6 21 22 21 22 22 7 23 24 23 24 24 9 10 10 5 8 8 14 15 15 11 25 25 12 26 26 13 27 27 13 28 28 11 12 12 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 117.788 118.1526 110.9167 109.6412 109.716 111.19 111.0224 104.146 111.7402 109.7099 109.6936 109.9697 109.802 105.7501 120.0798 120.4788 119.4407 121.5727 120.7541 117.6732 123.2391 117.4978 119.263 120.7505 119.6592 119.5901 120.9995 119.9039 119.0966 118.6503 121.8608 119.4887 118.4106 119.8836 121.7056 112.5535 125.6979 121.7485 120.7659 120.3312 118.9028 121.2522 118.7643 119.9835 118.7469 121.8737 119.3795 118.2353 120.0349 121.7298 112.647 125.6163 121.7367 110.3679 110.3624 101.7921 111.9441 110.955 110.983 110.2898 110.2896 101.6885 112.0603 111.0285 111.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 18 18 18 6 6 6 21 21 21 22 22 22 5 5 21 21 22 22 4 4 23 23 24 24 4 4 10 10 4 4 9 9 1 1 5 5 7 7 15 15 7 7 14 14 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 8 8 29 29 8 8 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 19 19 19 18 18 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 33 34 35 16 17 36 37 38 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 1 8 1 8 1 8 11 25 11 25 12 26 12 26 14 15 14 15 16 29 16 29 17 30 17 30 13 27 13 27 13 28 13 28 2 12 2 12 2 11 2 11 18 31 18 31 18 32 18 32 3 17 3 17 3 16 3 16 -179.1972 0.8996 61.7597 -62.5029 179.6134 179.9479 -0.0624 62.1796 -62.1256 -179.9704 -178.9107 58.853 -56.8987 -55.7305 -177.9668 66.2815 58.0699 -64.1664 -179.9181 -87.1986 92.4901 150.5181 -29.7932 35.0635 -145.2478 1.0714 -178.986 123.1585 -56.8988 -120.8783 59.0644 179.6819 -0.4603 -0.01 179.8479 -179.7095 0.4033 -0.0189 -179.906 179.4238 -0.5562 -0.5194 179.5006 -179.9842 0.0057 -0.0045 179.9855 -179.9999 0.0024 0.0193 -179.9785 0.0306 179.8581 -179.8273 0.0001 0.0257 -179.8378 179.9137 0.0502 -179.9313 -0.0237 0.2371 -179.8553 179.8907 -0.0042 -0.2484 179.8567 -0.0136 -179.9957 179.9963 0.0141 -0.015 179.9832 179.9828 -0.019 -179.9919 0.018 -0.0092 -179.9994 -179.9926 -0.0038 0.0092 179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 9672 LenP2D= 30742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.24D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00266 0.00636 0.00887 0.01021 0.01035 0.01516 0.01713 0.01849 0.01987 0.01998 0.02011 0.02030 0.02056 0.02069 0.02072 0.02079 0.02090 0.02094 0.02101 0.02103 0.02109 0.02119 0.02145 0.02154 0.02299 0.03267 0.04044 0.04692 0.05240 0.05471 0.09108 0.09346 0.09920 0.10072 0.10590 0.10615 0.12652 0.13081 0.15535 0.15871 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16016 0.16059 0.16085 0.16665 0.21203 0.21976 0.22020 0.22245 0.22919 0.23043 0.23423 0.23731 0.24143 0.24998 0.25001 0.25020 0.25064 0.25684 0.25973 0.28803 0.30819 0.31948 0.32161 0.32505 0.32548 0.32641 0.32683 0.32991 0.33877 0.33928 0.34093 0.34381 0.34384 0.34400 0.34585 0.34683 0.34815 0.34935 0.35096 0.35363 0.35487 0.35726 0.38408 0.39501 0.40575 0.41149 0.41618 0.42069 0.44135 0.44599 0.45056 0.45151 0.45690 0.47012 0.47945 0.49554 0.49994 0.53321 0.81388 RFO step: Lambda=-1.41423589D-08. 1 2 3 0.00667669 0.00002076 0.00000000 0.00001284 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.39909 2.65780 2.76542 2.63940 2.77367 2.92459 2.87477 2.08750 2.08954 2.89768 2.09583 2.09627 2.68847 2.67326 2.82980 2.69357 2.68394 2.65736 2.07395 2.67508 2.07348 2.67951 2.06827 2.67552 2.06802 2.65122 2.06867 2.65785 2.06993 2.68301 2.06733 2.68502 2.06724 2.09358 2.09365 2.07877 2.09146 2.09143 2.07761 2.04833 2.05874 1.95232 1.89797 1.89279 1.93287 1.93552 1.84885 1.97583 1.91817 1.91673 1.90341 1.90359 1.84118 2.10892 2.12023 2.05381 2.10592 2.10675 2.07051 2.14613 2.07139 2.06566 2.12059 2.08441 2.07813 2.12648 2.08101 2.07568 2.09101 2.12243 2.06972 2.08180 2.08593 2.11544 2.01245 2.17805 2.09267 2.11050 2.10015 2.07254 2.12032 2.05512 2.10775 2.09156 2.12341 2.06822 2.08065 2.08912 2.11341 2.01110 2.17440 2.09769 1.94459 1.94467 1.83572 1.91033 1.91354 1.91363 1.94070 1.94043 1.83255 1.91593 1.91631 1.91636 -3.13555 0.00102 1.06754 -1.07154 3.13952 3.13912 -0.00235 1.07273 -1.06777 -3.13907 3.12082 0.98781 -1.03019 -1.02210 3.12808 1.11007 0.98080 -1.15221 3.11297 -1.36425 1.75408 2.79868 -0.36618 0.75124 -2.41362 0.02260 -3.11853 2.16382 -0.97731 -2.11689 1.02517 3.11602 -0.03754 -0.00317 3.12645 -3.11525 0.03267 0.00378 -3.13148 3.13574 -0.00714 -0.00632 3.13399 3.13971 -0.00219 -0.00061 3.14068 -3.13930 0.00167 0.00107 -3.14114 -0.00058 3.13383 -3.13025 0.00417 -0.00063 -3.13612 3.13465 -0.00084 3.14068 0.00385 0.00605 -3.13079 -3.13960 -0.00324 -0.00422 3.13214 -0.00060 -3.14138 3.14129 0.00051 -0.00031 3.14076 -3.14127 -0.00019 -3.14009 0.00138 0.00071 -3.14100 3.14054 -0.00092 -0.00053 3.14120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00120 0.00109 0.00113 0.00125 0.00114 0.00118 -0.00804 -0.00842 -0.00787 -0.00824 -0.00798 -0.00836 -0.00099 -0.00114 -0.00094 -0.00108 -0.00094 -0.00108 -0.00032 -0.00030 0.00004 0.00006 0.00034 0.00047 -0.00002 0.00010 0.00002 0.00020 0.00017 0.00035 0.00023 0.00015 0.00005 -0.00003 -0.00022 -0.00016 -0.00005 0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 0.00004 -0.00013 -0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00007 0.00008 0.00000 0.00000 0.00005 -0.00007 -0.00002 -0.00010 -0.00006 -0.00003 0.00002 0.00011 0.00006 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00024 0.00023 -0.00031 -0.00032 -0.00030 0.00004 0.00008 -0.00009 -0.00009 -0.00009 0.00018 0.00012 0.00012 0.00019 0.00013 0.00014 0.00017 0.00011 0.00012 -0.00018 -0.00013 -0.00019 -0.00014 -0.00016 -0.00011 0.00023 0.00023 0.00029 0.00029 0.00029 0.00030 -0.00005 -0.00012 -0.00010 -0.00016 0.00004 0.00004 0.00009 0.00009 -0.00008 -0.00013 -0.00008 -0.00014 -0.00003 0.00003 0.00002 0.00008 0.00004 0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00012 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00001 0.00000 0.00005 0.00006 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00008 -0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00006 0.00002 -0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00009 -0.00015 0.00015 0.00013 -0.00005 0.00003 0.00000 0.00002 -0.00005 0.00012 -0.00007 -0.00003 0.00016 -0.00018 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00026 0.00026 -0.00021 -0.00025 -0.00021 0.00016 0.00015 -0.00015 -0.00017 -0.00016 0.00140 0.00123 0.00128 0.00140 0.00122 0.00127 0.00143 0.00125 0.00130 -0.00822 -0.00855 -0.00806 -0.00838 -0.00814 -0.00846 -0.00076 -0.00090 -0.00065 -0.00079 -0.00065 -0.00079 -0.00038 -0.00042 -0.00006 -0.00010 0.00038 0.00051 0.00007 0.00019 -0.00006 0.00007 0.00008 0.00021 0.00020 0.00018 0.00007 0.00005 -0.00018 -0.00015 -0.00005 -0.00003 0.00003 -0.00002 0.00007 0.00002 -0.00005 -0.00001 -0.00017 -0.00013 -0.00001 -0.00001 0.00004 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00000 -0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00008 -0.00007 -0.00004 -0.00003 0.00009 0.00008 0.00006 0.00005 2.39910 2.65781 2.76542 2.63940 2.77367 2.92465 2.87477 2.08753 2.08948 2.89766 2.09583 2.09628 2.68840 2.67332 2.82978 2.69357 2.68394 2.65744 2.07391 2.67502 2.07350 2.67946 2.06826 2.67556 2.06801 2.65123 2.06868 2.65785 2.06993 2.68302 2.06733 2.68502 2.06724 2.09358 2.09365 2.07877 2.09146 2.09142 2.07761 2.04837 2.05876 1.95223 1.89782 1.89294 1.93300 1.93546 1.84888 1.97583 1.91819 1.91668 1.90354 1.90352 1.84115 2.10908 2.12006 2.05382 2.10590 2.10675 2.07053 2.14612 2.07140 2.06566 2.12058 2.08436 2.07818 2.12647 2.08102 2.07567 2.09101 2.12241 2.06975 2.08180 2.08596 2.11541 2.01247 2.17802 2.09268 2.11050 2.10015 2.07254 2.12032 2.05511 2.10776 2.09155 2.12341 2.06822 2.08065 2.08912 2.11342 2.01109 2.17440 2.09769 1.94463 1.94467 1.83570 1.91034 1.91353 1.91361 1.94071 1.94044 1.83255 1.91594 1.91630 1.91635 -3.13529 0.00127 1.06733 -1.07178 3.13930 3.13927 -0.00220 1.07259 -1.06794 -3.13923 3.12222 0.98904 -1.02892 -1.02070 3.12930 1.11134 0.98223 -1.15096 3.11427 -1.37247 1.74553 2.79062 -0.37457 0.74310 -2.42208 0.02184 -3.11943 2.16317 -0.97810 -2.11754 1.02438 3.11564 -0.03796 -0.00323 3.12635 -3.11487 0.03318 0.00385 -3.13128 3.13568 -0.00707 -0.00624 3.13420 3.13990 -0.00201 -0.00054 3.14074 -3.13948 0.00152 0.00102 -3.14117 -0.00055 3.13381 -3.13017 0.00419 -0.00068 -3.13613 3.13448 -0.00098 3.14067 0.00384 0.00609 -3.13074 -3.13958 -0.00323 -0.00423 3.13212 -0.00061 -3.14143 3.14129 0.00048 -0.00033 3.14077 -3.14131 -0.00021 -3.14017 0.00131 0.00067 -3.14103 3.14063 -0.00084 -0.00047 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.026954 0.006675 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.609708e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 19 19 19 20 20 20 7 13 19 18 20 5 6 21 22 7 23 24 9 10 8 14 15 11 25 12 26 13 27 13 28 16 29 17 30 18 31 18 32 33 34 35 36 37 38 1.2695 1.4064 1.4634 1.3967 1.4678 1.5476 1.5213 1.1047 1.1057 1.5334 1.1091 1.1093 1.4227 1.4146 1.4975 1.4254 1.4203 1.4062 1.0975 1.4156 1.0972 1.4179 1.0945 1.4158 1.0944 1.403 1.0947 1.4065 1.0954 1.4198 1.094 1.4209 1.0939 1.1079 1.1079 1.1 1.1068 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 18 5 5 5 6 6 21 4 4 4 7 7 23 4 4 9 1 1 5 7 7 14 6 6 11 6 6 12 9 9 13 10 10 13 2 2 11 8 8 16 8 8 17 14 14 18 15 15 18 3 3 16 2 2 2 33 33 34 3 3 3 36 36 37 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 6 21 22 21 22 22 7 23 24 23 24 24 9 10 10 5 8 8 14 15 15 11 25 25 12 26 26 13 27 27 13 28 28 11 12 12 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 33 34 35 34 35 35 36 37 38 37 38 38 117.3605 117.9572 111.8597 108.7458 108.4489 110.7453 110.8969 105.9313 113.2068 109.9032 109.8203 109.0576 109.0675 105.4918 120.8324 121.4804 117.6744 120.6605 120.7079 118.6316 122.9643 118.6819 118.3538 121.501 119.4276 119.0679 121.8382 119.233 118.9279 119.8062 121.6061 118.5864 119.2785 119.515 121.2056 115.305 124.7932 119.9012 120.9225 120.3297 118.7478 121.4851 117.7496 120.7652 119.8373 121.6623 118.5004 119.2127 119.6977 121.0896 115.2273 124.5841 120.1886 111.4171 111.4212 105.1792 109.4538 109.6375 109.6431 111.1939 111.1783 104.9976 109.775 109.7964 109.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 18 18 18 6 6 6 21 21 21 22 22 22 5 5 21 21 22 22 4 4 23 23 24 24 4 4 10 10 4 4 9 9 1 1 5 5 7 7 15 15 7 7 14 14 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 8 8 29 29 8 8 30 30 14 14 31 31 15 15 32 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 19 19 19 18 18 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 33 34 35 16 17 36 37 38 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 1 8 1 8 1 8 11 25 11 25 12 26 12 26 14 15 14 15 16 29 16 29 17 30 17 30 13 27 13 27 13 28 13 28 2 12 2 12 2 11 2 11 18 31 18 31 18 32 18 32 3 17 3 17 3 16 3 -179.654 0.0583 61.1655 -61.3945 179.8811 179.8581 -0.1345 61.463 -61.1786 -179.8556 178.8098 56.5974 -59.0258 -58.562 179.2256 63.6024 56.1957 -66.0168 178.3601 -78.1657 100.5013 160.3523 -20.9807 43.0429 -138.2901 1.2949 -178.6785 123.9778 -55.9956 -121.2887 58.7378 178.5347 -2.1511 -0.1816 179.1325 -178.4908 1.8721 0.2168 -179.4203 179.6645 -0.409 -0.3621 179.5644 179.8919 -0.1254 -0.0348 179.9479 -179.8685 0.0959 0.0614 -179.9742 -0.0334 179.5553 -179.35 0.2388 -0.0361 -179.6863 179.6021 -0.0482 179.9478 0.2203 0.3467 -179.3808 -179.8859 -0.1859 -0.2418 179.4582 -0.0345 -179.988 179.9826 0.0291 -0.018 179.9522 -179.9814 -0.0111 -179.914 0.079 0.0409 -179.9661 179.9394 -0.0529 -0.0304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:19,20,9,10,4,14,15,11,12,16,17,5,6,8,13,18,7,1,2,3/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s6;s9;s10;s2s11s12;s8;s8;s14;s15;s3s16s17;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.384110 0.000000 6.338639 12.163899 0.000000 2.747410 5.660951 7.967899 0.000000 2.387555 6.365690 6.496889 1.534959 0.000000 4.237563 4.159498 8.931223 1.502364 2.501955 0.000000 1.216178 7.853426 5.640507 2.524051 1.514234 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10.433201 2.048076 14.054119 7.651167 8.353438 6.139635 9.868222 10.816531 5.718321 5.371359 4.433970 3.963308 3.330040 10.549896 12.198924 11.687094 13.209179 12.972376 1.100036 15.399195 8.020449 8.191906 8.220846 8.084643 6.597306 6.053737 4.490212 3.683510 9.555840 12.536315 11.699529 14.250444 1.804606 1.804699 0.000000 7.011708 13.884719 2.133961 9.130655 7.766767 10.298126 6.604331 5.207063 10.891075 11.012129 12.057541 12.175942 12.660557 5.130995 4.228729 4.100118 2.882802 2.781078 14.674104 1.106755 9.208246 9.334677 7.887483 7.713951 10.570607 10.789590 12.630880 12.797091 6.125232 4.776154 4.520282 2.387838 14.990490 14.206274 15.590604 0.000000 7.007679 13.837458 2.133754 9.115555 7.758261 10.277034 6.598554 5.202465 10.667362 11.181982 11.848243 12.326019 12.631356 5.126808 4.225120 4.097169 2.880446 2.778838 14.775443 1.106737 9.365591 9.147286 7.676022 7.912401 10.177409 11.118142 12.294608 13.068022 6.120919 4.772711 4.517967 2.387145 15.138414 14.410598 15.645984 1.810690 0.000000 8.185944 14.400388 2.048959 10.059728 8.603002 11.098703 7.605647 6.124927 11.507935 11.871108 12.587061 12.930420 13.262797 5.710640 5.363040 4.426817 3.964546 3.326277 15.247665 1.099424 10.299672 10.254559 8.507776 8.543915 11.116528 11.776023 13.040752 13.592269 6.581677 6.072037 4.476853 3.685360 15.678944 14.770388 16.090443 1.804949 1.804970 0.000000 0.9450064 0.0947109 0.0893631 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 9608 LenP2D= 30432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.769440893401 -882.884090266128 -0.114649372726 -883.000540114523 -0.116449848395 -880.112245187726 2.888294926796 -882.781955100847 -2.669709913121 -883.080009159474 -0.298054058627 -883.095310254792 -0.015301095319 -883.096224969284 -0.000914714492 -883.096574034817 -0.000349065533 -883.096584817609 -0.000010782793 -883.096601819046 -0.000017001436 -883.096601535791 0.000000283254 -883.096602385229 -0.000000849438 -883.096602441814 -0.000000056586 -883.096602496873 -0.000000055059 -883.096602499878 -0.000000003005 -883.096602499948 -0.000000000070 -883.096602499973 -0.000000000025 -883.096602500 18 8.797095726330e+02 -4.794705815717e+03 1.664170935863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.63120138e-01 -9.86784635e-01 4.77203767e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000795042 0.075882131 0.009347970 -0.008998662 -0.004910332 -0.006084854 0.006620073 -0.009692100 -0.001043755 0.001847216 0.011216919 0.001538901 -0.006328370 -0.002969385 -0.000771478 0.006318790 0.008830277 0.000912489 0.002394293 -0.066089157 -0.008165793 -0.003055771 0.007184776 0.000821714 0.003656652 0.001375522 -0.004355913 0.001947655 0.000487398 0.004136318 0.000898178 -0.000023547 0.000652050 -0.002622622 -0.002216450 0.004327596 -0.000934843 -0.000576682 -0.013072465 -0.009688914 -0.006872611 -0.000956469 0.002374659 0.010390771 0.001268629 -0.000850461 0.001369197 0.000159369 0.002696039 0.003582582 0.000450583 -0.006619677 -0.012278137 -0.001475992 -0.005648210 -0.002968621 -0.012170980 0.001749159 -0.013280832 -0.001510784 0.000746093 -0.003717463 -0.001591807 0.000972622 -0.003627546 0.000728140 0.000585489 -0.000103226 0.000767971 0.000491302 0.000167466 -0.000663486 0.002371578 0.002185181 -0.003460177 0.002302900 0.001929416 0.003682451 -0.003181639 -0.001619056 -0.002832927 -0.003806695 -0.002273720 0.005472187 -0.001928118 -0.000775335 -0.000115185 -0.001939222 -0.001162649 -0.000165484 0.001738496 -0.003505768 -0.000368056 0.005757055 0.002670177 0.000354860 -0.003652856 0.003933776 0.007859302 0.001748689 -0.005463999 0.007766688 -0.004376585 -0.002695815 0.006567622 0.004206739 0.005273285 0.005652077 0.004296287 0.006369728 -0.004195649 0.007117638 0.003973830 0.000534340 0.075882131 0.010564531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.108083898140 -883.108894207118 -0.000810308978 -883.108896517564 -0.000002310447 -883.108896570319 -0.000000052754 -883.108846267252 0.000050303067 -883.108845449659 0.000000817593 -883.108846757154 -0.000001307495 -883.108846812541 -0.000000055387 -883.108846838765 -0.000000026223 -883.108846840206 -0.000000001441 -883.108846840320 -0.000000000114 -883.108846840326 -0.000000000006 -883.108846840 12 8.786965741040e+02 -4.756342575317e+03 1.645564457763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807841 -18.787465 -18.745154 -9.981802 -9.980989 -9.961822 -9.958289 -9.948015 -9.921519 -9.918638 -9.917031 -9.916411 -9.914880 -9.903684 -9.903404 -9.902233 -9.901190 -9.900104 -9.897953 -9.892473 -0.983673 -0.962488 -0.939413 -0.787965 -0.772879 -0.719630 -0.703515 -0.692335 -0.676325 -0.668305 -0.649824 -0.630357 -0.586434 -0.561514 -0.549922 -0.548035 -0.515122 -0.496977 -0.482639 -0.474260 -0.445287 -0.432605 -0.430527 -0.424831 -0.410929 -0.408889 -0.404863 -0.403031 -0.391731 -0.387209 -0.383387 -0.372011 -0.367267 -0.362241 -0.351863 -0.351243 -0.334794 -0.327577 -0.322997 -0.316877 -0.310076 -0.300557 -0.290683 -0.289580 -0.281392 -0.274204 -0.264828 -0.240370 -0.222207 -0.206670 -0.198668 -0.182473 -0.086688 -0.048676 -0.033881 -0.019715 0.001073 0.032323 0.047048 0.080829 0.085432 0.088125 0.095988 0.099767 0.104076 0.105098 0.112124 0.132458 0.141349 0.147497 0.149776 0.151814 0.154985 0.158818 0.161274 0.165055 0.170496 0.170579 0.177513 0.182203 0.187070 0.191068 0.198204 0.201201 0.204841 0.221026 0.223959 0.229825 0.233775 0.237989 0.255916 0.264711 0.269297 0.274741 0.281947 0.290173 0.293775 0.299472 0.299907 0.302205 0.307942 0.316888 0.318225 0.325717 0.332649 0.336257 0.347708 0.353118 0.357685 0.366475 0.373561 0.377821 0.380298 0.385874 0.389109 0.395980 0.401862 0.404338 0.405113 0.418986 0.420227 0.427425 0.433006 0.435682 0.439464 0.445759 0.455725 0.465656 0.476348 0.486908 0.493671 0.501702 0.509181 0.526679 0.534565 0.553593 0.575277 0.586266 0.605848 0.610113 0.623024 0.635969 0.641729 0.657357 0.661975 0.679619 0.719789 0.737900 0.744054 0.753032 0.766836 0.771601 0.791124 0.800147 0.815912 0.825825 0.839130 0.857998 0.865453 0.907898 0.913381 0.919829 0.935975 0.946006 0.963098 0.976725 0.984759 0.995684 1.018124 1.035628 1.039922 1.045550 1.049253 1.055502 1.068463 1.078988 1.091764 1.100036 1.109741 1.137107 1.152474 1.163571 1.178512 1.191136 1.202155 1.274424 1.282509 1.330949 1.358040 1.375640 1.432655 1.466124 1.505718 1.678342 1.766174 1.788672 22.274897 22.347760 22.497358 22.501574 22.514850 22.537258 22.561307 22.575920 22.581299 22.613400 22.655986 22.687858 22.695967 22.715906 22.717171 22.775186 22.790200 41.541617 41.552827 41.563400 29.116378 29.116571 29.117202 15.955976 15.957036 15.958252 15.957214 15.958386 15.954509 15.954311 15.953988 15.953722 15.954126 15.955396 15.955397 15.954732 15.954878 15.954946 15.954549 15.956659 2.545585 2.538356 2.610300 1.556434 1.514504 1.536779 1.669219 1.606130 1.598584 1.652482 1.640282 1.628131 1.630301 1.533135 1.610593 1.443714 1.478723 1.230412 1.772794 1.420852 1.358427 1.253226 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2.659869 1.919014 2.188586 2.298599 2.045060 2.652276 3.183647 3.002922 2.312340 2.576691 2.294103 2.383756 1.777117 2.428989 2.378838 2.436879 2.397543 2.649043 2.475435 2.589573 2.464879 2.552823 2.444233 2.616039 2.835930 2.919519 2.749832 2.916528 2.805073 2.895726 2.889651 2.998047 2.905986 2.865578 2.986213 2.894952 2.498436 3.052812 2.519353 3.072444 2.675696 2.867732 2.760857 2.783297 2.616778 2.983891 2.757358 3.010959 2.787705 2.655339 2.743161 2.579252 2.705032 2.733180 2.727308 2.743150 2.792777 2.846092 2.962560 2.963336 5.153803 5.376610 5.385483 57.410754 57.406963 57.411501 57.392790 57.391193 57.410624 57.407341 57.403356 57.408218 57.405308 57.398916 57.378893 57.389761 57.398385 57.397311 57.381300 57.382973 105.841851 105.844409 105.841585 8.786965741040D+02 PT115872S 2018-02-24T21:06:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C C C H H H 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85916 0.97483 0.87028 1.34853 1.05462 0.96240 0.45495 0.21805 0.35662 1.13233 0.85936 0.94522 0.90185 1.05978 1.23437 1.13440 0.25542 0.41461 0.33177 1.13233 0.85935 0.94646 0.89982 0.95715 1.17269 1.29862 0.13842 0.37923 0.47425 1.17424 0.81416 0.71908 0.70229 0.84718 0.88904 0.94494 0.06548 0.12681 0.28585 1.17427 0.81408 0.72457 0.66051 0.85851 0.90098 0.91857 0.08170 0.16699 0.22640 1.17438 0.81398 0.75176 0.40697 0.87342 0.80367 0.90693 -0.06389 0.10353 -0.27303 1.17465 0.81374 0.78940 0.36684 0.93548 0.85470 0.66272 0.04700 0.05186 0.18290 1.17434 0.81388 0.74993 0.47377 0.90440 0.90548 0.80381 -0.09703 -0.25047 0.23212 1.17439 0.81404 0.75118 0.54940 0.88110 0.80273 0.92704 0.14486 0.20580 0.13069 1.17440 0.81400 0.74985 0.56965 0.87466 0.80272 0.93050 0.13094 0.22030 0.17196 1.17435 0.81410 0.74881 0.54712 0.88341 0.81986 0.92322 0.10019 0.20553 0.14429 1.17432 0.81412 0.74549 0.52588 0.89374 0.83135 0.91102 0.13271 0.22496 0.10147 1.17448 0.81404 0.77535 0.32645 0.77476 0.79625 0.95561 0.01191 0.14122 -0.08392 1.17440 0.81399 0.75304 0.56844 0.94264 0.91972 0.74438 0.11758 0.04777 0.23787 1.17441 0.81396 0.75411 0.57690 0.91221 0.96102 0.72616 0.04213 0.18285 0.21027 1.17433 0.81407 0.74777 0.55381 0.90085 0.94184 0.78788 0.02677 0.17996 0.24493 1.17431 0.81410 0.74480 0.54245 0.94271 0.89516 0.80170 0.12410 0.03825 0.28028 1.17450 0.81399 0.78055 0.31835 0.82308 0.90272 0.79187 -0.08314 -0.04737 0.19396 1.17435 0.81432 0.74807 0.68555 0.87499 0.94762 0.81236 0.16744 0.19049 0.12312 1.17435 0.81431 0.74893 0.68955 0.73524 0.93271 0.96700 0.09211 0.19559 0.18695 0.51196 0.25764 0.51024 0.25957 0.50869 0.24600 0.50760 0.24498 0.51632 0.25024 0.51639 0.25122 0.51200 0.24100 0.51596 0.24691 0.51761 0.23259 0.50936 0.21438 0.51107 0.23506 0.51501 0.24010 0.51173 0.26831 0.51184 0.26941 0.51323 0.24306 0.51134 0.26240 0.51133 0.26228 0.51260 0.23849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.231975 -0.269116 -0.258325 -0.569066 -0.526578 0.502277 0.120704 0.289771 -0.381240 -0.438979 -0.360870 -0.355060 0.313849 -0.319813 -0.354002 -0.372217 -0.357855 0.331481 -0.538312 -0.536742 0.230396 0.230186 0.245304 0.247414 0.233439 0.232398 0.246993 0.237131 0.249800 0.276261 0.253864 0.244894 0.219959 0.218751 0.243711 0.226262 0.226392 0.248915 0.00000 8.79183600e-01 -9.69305207e-01 4.65547510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2347 -2.4637 1.1833 3.5304 -74.0200 -127.6371 -114.7931 5.9567 -11.4420 -3.3193 31.4634 -22.1537 -9.3097 5.9567 -11.4420 -3.3193 203.2990 -26.0646 -11.0469 -15.1709 -29.1734 77.2045 -27.7712 4.3453 -3.6141 14.8128 -9950.8744 -1250.7671 -420.5380 342.5614 -446.8432 -57.1643 -63.6731 96.1613 -41.8511 -2452.7286 -2312.9627 -277.3676 -119.4615 -2.3861 -15.0184 0 -883.1088468 8.464E-9 4.766E-6 23.3922674,-16.470765,-6.9215024,4.4286718,-8.5068362,-2.4678042 C01 [X(C17H18O3)] 0.8791836 -0.9693052 0.4655475 @ -0.000002732 0.000003788 0.000006566 0.000007916 -0.000009546 0.000000911 -0.000001847 0.000002609 0.000000127 -0.000001393 0.000000550 0.000005376 0.000016706 0.000009988 -0.000014063 -0.000003803 -0.000009560 -0.000012595 0.000002244 -0.000016350 -0.000001442 -0.000007568 0.000006790 -0.000001463 0.000006140 0.000008218 0.000001684 0.000002244 -0.000000855 0.000001155 -0.000011636 -0.000003056 -0.000004622 -0.000000533 -0.000003401 -0.000001024 -0.000002026 0.000012931 -0.000000815 0.000001313 0.000001528 0.000001269 0.000004282 -0.000002864 0.000001147 -0.000000026 -0.000009244 0.000001287 0.000003165 -0.000002483 0.000000027 0.000000252 0.000001658 0.000004227 -0.000003168 0.000010827 0.000001234 -0.000000388 0.000001385 0.000005143 0.000000822 0.000005134 -0.000003605 -0.000000616 0.000001304 -0.000000861 -0.000002034 -0.000003559 0.000007043 -0.000001158 -0.000002322 0.000004597 -0.000003604 0.000002858 0.000001367 0.000000581 0.000001118 -0.000003168 0.000001863 0.000002412 -0.000000132 0.000000984 -0.000000639 -0.000004520 -0.000001536 0.000000566 0.000001450 -0.000001256 -0.000000847 0.000001427 -0.000000579 0.000001095 0.000002274 -0.000000274 -0.000002562 0.000001406 -0.000000423 -0.000000736 -0.000002845 -0.000002723 -0.000000234 -0.000003944 -0.000000313 0.000002384 -0.000002512 0.000000206 -0.000003171 0.000001304 0.000001004 -0.000004430 0.000003190 -0.000000086 -0.000001285 0.000003398 252.18009999999987 AuxInfo=1/0/N:19,20,9,10,4,14,15,11,12,16,17,5,6,8,13,18,7,1,2,3/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s6;s9;s10;s2s11s12;s8;s8;s14;s15;s3s16s17;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000256368 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:19,20,9,10,4,14,15,11,12,16,17,5,6,8,13,18,7,1,2,3/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s6;s9;s10;s2s11s12;s8;s8;s14;s15;s3s16s17;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24950.inp" -scrdir="/scratch/" chk=000256368-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000135 0.000041 0.079874 0.027947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.137104e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.9726878858 236 552 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:19,20,9,10,4,14,15,11,12,16,17,5,6,8,13,18,7,1,2,3/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s6;s9;s10;s2s11s12;s8;s8;s14;s15;s3s16s17;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.562509 0.000000 6.465661 12.354788 0.000000 2.810255 5.777892 8.104174 0.000000 2.438945 6.488044 6.615629 1.547625 0.000000 4.321609 4.257521 9.084277 1.521263 2.542162 0.000000 1.269546 8.000262 5.732686 2.572285 1.533385 3.917564 0.000000 2.407443 8.981036 4.235294 3.958899 2.606573 5.146868 1.497465 0.000000 5.168712 3.687341 9.489691 2.560615 3.290249 1.422679 4.675199 5.766655 0.000000 5.222175 3.766020 9.854099 2.561837 3.492044 1.414627 4.840342 6.020735 2.427888 0.000000 6.546437 2.386099 10.554045 3.860311 4.549189 2.468224 6.002757 7.019162 1.406216 2.814980 0.000000 6.598895 2.501033 10.893287 3.871109 4.707771 2.473426 6.142841 7.240066 2.822728 1.415593 2.452882 0.000000 7.164720 1.406450 11.214302 4.375449 5.137548 2.854446 6.634895 7.674988 2.443401 2.443114 1.417933 1.415822 0.000000 3.710334 8.786847 3.676113 4.548339 3.011545 5.417769 2.568440 1.425378 5.871026 6.213350 6.957835 7.259442 7.587369 0.000000 2.831659 10.353089 3.750059 5.081573 3.899809 6.399865 2.510201 1.420280 7.048929 7.274367 8.348016 8.549983 9.026058 2.443719 0.000000 4.868074 9.978104 2.378440 5.950597 4.414407 6.794350 3.849622 2.460749 7.182374 7.553143 8.208338 8.544926 8.839553 1.402968 2.821225 0.000000 4.238117 11.395411 2.494497 6.375836 5.072471 7.611208 3.817473 2.466160 8.184939 8.458598 9.428351 9.677646 10.114527 2.832315 1.406473 2.462403 0.000000 5.081191 11.223757 1.396711 6.740825 5.276764 7.778840 4.338579 2.841852 8.240548 8.578416 9.364059 9.673282 10.029111 2.442587 2.438777 1.419789 1.420854 0.000000 9.424267 1.463395 13.206638 6.653119 7.384730 5.158763 8.884972 9.867231 4.893838 4.304604 3.724795 2.890147 2.451829 9.662129 11.235102 10.836499 12.273680 12.090094 0.000000 7.129721 13.666613 1.467761 9.106258 7.686784 10.209164 6.609477 5.150389 10.665287 11.004972 11.798047 12.116607 12.482488 4.895944 4.299379 3.727807 2.894089 2.455053 14.525775 0.000000 2.722806 6.282202 8.397346 1.104660 2.171232 2.173710 2.797663 4.223843 3.451832 2.687859 4.627541 4.093962 4.885114 4.974020 5.194364 6.348679 6.529460 7.021710 6.969899 9.315635 0.000000 2.702587 6.250951 8.357311 1.105735 2.168152 2.176435 2.774958 4.193025 2.776689 3.380687 4.145153 4.585341 4.886977 4.947924 5.155940 6.317555 6.488259 6.983396 7.243942 9.270805 1.764502 0.000000 3.168205 6.294232 6.499010 2.189478 1.109065 2.769093 2.166071 2.848406 3.015717 3.890194 4.219724 4.897391 5.028132 2.905272 4.187885 4.237594 5.213281 5.229506 7.335386 7.650979 3.092330 2.544520 0.000000 3.154180 6.359000 6.534236 2.188585 1.109297 2.786907 2.166372 2.868088 3.670401 3.329830 4.723839 4.470277 5.058354 2.937997 4.205375 4.273135 5.238153 5.261947 7.098708 7.684577 2.530884 3.089858 1.765725 0.000000 4.959637 4.549280 9.139607 2.764206 3.289792 2.182375 4.485621 5.502968 1.097485 3.425890 2.163685 3.920117 3.433104 5.645682 6.715058 6.912910 7.821484 7.905041 5.852951 10.272559 3.795027 2.622245 2.775108 3.919737 0.000000 5.058279 4.662825 9.801274 2.766092 3.640578 2.172824 4.786851 5.967139 3.425696 1.097240 3.912173 2.170363 3.432529 6.263088 7.129803 7.582866 8.323152 8.520134 4.956942 10.891043 2.454460 3.677885 4.298046 3.329219 4.337869 0.000000 7.309620 2.561681 11.030305 4.747591 5.333721 3.466600 6.741258 7.674458 2.188268 3.909261 1.094479 3.434801 2.166458 7.535792 8.990862 8.718352 10.015837 9.891501 4.021638 12.288702 5.595858 4.882261 4.827691 5.577423 2.513166 5.006377 0.000000 7.358300 2.793957 11.570354 4.735578 5.544030 3.454771 6.928956 7.998041 3.916900 2.174372 3.452866 1.094350 2.192643 7.996128 9.286950 9.246195 10.395119 10.374875 2.589703 12.794334 4.771786 5.509200 5.828958 5.166533 5.014298 2.485484 4.347081 0.000000 4.069928 7.828776 4.532978 4.171781 2.648593 4.768569 2.810288 2.192246 5.130593 5.505731 6.098257 6.427141 6.686443 1.094696 3.442921 2.154994 3.926921 3.427801 8.697800 5.848992 4.719659 4.703601 2.359046 2.393687 4.996815 5.662019 6.661992 7.164488 0.000000 2.464789 10.669830 4.664205 5.107905 4.196400 6.546006 2.671278 2.160028 7.268788 7.428166 8.625632 8.770992 9.302262 3.426765 1.095360 3.916298 2.180384 3.440217 11.545248 4.977118 5.079483 5.040427 4.629954 4.639029 6.925662 7.220230 9.300650 9.502671 4.337486 0.000000 5.849500 10.076183 2.555015 6.613098 5.066945 7.271312 4.750178 3.461474 7.552745 7.961999 8.442644 8.820468 9.038407 2.185500 3.914870 1.093984 3.442377 2.166771 10.908458 4.020434 7.076387 7.048341 4.759184 4.797316 7.315597 8.050063 8.885963 9.489714 2.503874 5.010079 0.000000 4.876739 12.425080 2.786692 7.249304 6.032601 8.553288 4.677842 3.450947 9.151600 9.405112 10.427217 10.661216 11.125374 3.926196 2.167805 3.459955 1.093936 2.195622 13.302511 2.591152 7.329486 7.285441 6.217496 6.240487 8.757485 9.222820 11.015049 11.370154 5.020833 2.508753 4.351190 0.000000 9.411374 2.133761 13.637278 6.649722 7.561632 5.208160 9.006818 10.099799 5.121883 4.228155 4.092545 2.875128 2.775466 10.037762 11.421545 11.272814 12.533784 12.464114 1.107876 14.907216 6.823897 7.207105 7.646055 7.316292 6.119681 4.746273 4.516399 2.380540 9.135153 11.635739 11.435319 13.528394 0.000000 9.323931 2.133840 12.747155 6.645133 7.209920 5.212302 8.701435 9.584072 5.127011 4.231966 4.097107 2.877582 2.777173 9.287794 10.959298 10.402970 11.933597 11.678376 1.107914 14.084604 6.911328 7.374257 7.204863 6.765726 6.128947 4.752577 4.524223 2.385785 8.304988 11.331458 10.418946 12.973214 1.808990 0.000000 10.433201 2.048076 14.054119 7.651167 8.353438 6.139635 9.868222 10.816531 5.718320 5.371359 4.433970 3.963308 3.330041 10.549897 12.198924 11.687095 13.209179 12.972376 1.100036 15.399195 8.020450 8.191907 8.220846 8.084643 6.597305 6.053737 4.490212 3.683510 9.555840 12.536315 11.699528 14.250444 1.804607 1.804700 0.000000 7.011708 13.884719 2.133960 9.130655 7.766767 10.298126 6.604331 5.207063 10.891075 11.012130 12.057541 12.175943 12.660556 5.130995 4.228729 4.100117 2.882802 2.781077 14.674104 1.106755 9.208246 9.334677 7.887483 7.713952 10.570607 10.789590 12.630880 12.797091 6.125232 4.776155 4.520282 2.387838 14.990491 14.206274 15.590605 0.000000 7.007679 13.837458 2.133754 9.115555 7.758261 10.277034 6.598554 5.202464 10.667363 11.181982 11.848243 12.326019 12.631355 5.126807 4.225121 4.097169 2.880446 2.778837 14.775443 1.106737 9.365591 9.147286 7.676022 7.912402 10.177409 11.118142 12.294608 13.068022 6.120919 4.772712 4.517967 2.387145 15.138414 14.410598 15.645984 1.810689 0.000000 8.185945 14.400389 2.048960 10.059728 8.603003 11.098703 7.605648 6.124927 11.507936 11.871109 12.587062 12.930421 13.262797 5.710640 5.363041 4.426817 3.964546 3.326277 15.247666 1.099424 10.299673 10.254560 8.507777 8.543916 11.116528 11.776023 13.040752 13.592269 6.581678 6.072038 4.476854 3.685360 15.678944 14.770388 16.090443 1.804949 1.804970 0.000000 C17H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:19,20,9,10,4,14,15,11,12,16,17,5,6,8,13,18,7,1,2,3/E:(3,4)(6,7)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:38O1OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s7;s6;s6;s9;s10;s2s11s12;s8;s8;s14;s15;s3s16s17;s2;s3;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9450064 0.0947109 0.0893631 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= 12246 NPrTT= 62602 LenC2= 9608 LenP2D= 30432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.59D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.795317788765 -882.900831432192 -0.105513643427 -882.980953977847 -0.080122545655 -880.172493393279 2.808460584568 -882.769637147858 -2.597143754579 -883.088501124844 -0.318863976986 -883.105413599443 -0.016912474599 -883.107999395217 -0.002585795774 -883.108692591964 -0.000693196747 -883.108720516718 -0.000027924753 -883.108723052060 -0.000002535342 -883.108850144171 -0.000127092111 -883.108850456059 -0.000000311888 -883.108850312564 0.000000143495 -883.108850529585 -0.000000217020 -883.108850539579 -0.000000009994 -883.108850539978 -0.000000000399 -883.108850540061 -0.000000000083 -883.108850540065 -0.000000000004 -883.108850540 19 8.786965893541e+02 -4.756342662027e+03 1.645564534248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729833. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.63D+02 1.54D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.88D+02 2.78D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.87D-01 7.52D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.73D-04 2.25D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.89D-08 2.93D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 6.83D-12 2.98D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.97D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.335 -5.789 172.746 -6.735 -4.933 132.407 472.576 -5.271 375.695 -9.865 -20.354 254.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20696.200S 2018-02-25T02:13:28.000+01:00 -18.80785 -18.78746 -18.74515 -9.98180 -9.98099 -9.96182 -9.95828 -9.94801 -9.92152 -9.91864 -9.91703 -9.91641 -9.91488 -9.90368 -9.90341 -9.90223 -9.90118 -9.90010 -9.89795 -9.89248 -0.98368 -0.96249 -0.93941 -0.78797 -0.77288 -0.71963 -0.70352 -0.69233 -0.67632 -0.66830 -0.64983 -0.63035 -0.58643 -0.56151 -0.54992 -0.54803 -0.51512 -0.49698 -0.48264 -0.47426 -0.44529 -0.43260 -0.43053 -0.42483 -0.41093 -0.40889 -0.40486 -0.40303 -0.39173 -0.38721 -0.38339 -0.37201 -0.36726 -0.36224 -0.35186 -0.35124 -0.33479 -0.32758 -0.32300 -0.31688 -0.31007 -0.30056 -0.29068 -0.28958 -0.28139 -0.27420 -0.26483 -0.24037 -0.22220 -0.20667 -0.19867 -0.18247 -0.08669 -0.04868 -0.03388 -0.01971 0.00107 0.03232 0.04705 0.08083 0.08544 0.08813 0.09599 0.09977 0.10407 0.10510 0.11213 0.13246 0.14135 0.14749 0.14978 0.15181 0.15498 0.15883 0.16127 0.16506 0.17050 0.17058 0.17751 0.18220 0.18707 0.19107 0.19820 0.20120 0.20483 0.22104 0.22396 0.22983 0.23378 0.23799 0.25591 0.26471 0.26935 0.27476 0.28194 0.29017 0.29378 0.29947 0.29991 0.30222 0.30798 0.31684 0.31824 0.32571 0.33265 0.33625 0.34770 0.35310 0.35769 0.36646 0.37355 0.37782 0.38029 0.38587 0.38910 0.39599 0.40186 0.40434 0.40509 0.41898 0.42022 0.42742 0.43301 0.43568 0.43947 0.44578 0.45573 0.46566 0.47634 0.48690 0.49367 0.50170 0.50920 0.52668 0.53457 0.55360 0.57528 0.58625 0.60584 0.61011 0.62303 0.63598 0.64173 0.65736 0.66193 0.67964 0.71979 0.73790 0.74405 0.75303 0.76684 0.77161 0.79113 0.80014 0.81589 0.82583 0.83915 0.85800 0.86546 0.90790 0.91337 0.91983 0.93597 0.94603 0.96310 0.97673 0.98474 0.99567 1.01815 1.03563 1.03993 1.04555 1.04928 1.05551 1.06847 1.07899 1.09177 1.10003 1.10972 1.13713 1.15245 1.16357 1.17851 1.19114 1.20214 1.27443 1.28251 1.33093 1.35802 1.37562 1.43264 1.46612 1.50572 1.67836 1.76617 1.78867 22.27490 22.34776 22.49736 22.50158 22.51484 22.53726 22.56131 22.57592 22.58131 22.61340 22.65599 22.68786 22.69597 22.71591 22.71717 22.77519 22.79020 41.54161 41.55283 41.56340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.231982 -0.269117 -0.258307 -0.569143 -0.526516 0.502388 0.120667 0.289915 -0.381311 -0.438930 -0.360902 -0.355070 0.313836 -0.319908 -0.354056 -0.372214 -0.357907 0.331473 -0.538236 -0.536762 0.230403 0.230200 0.245301 0.247402 0.233461 0.232364 0.247008 0.237127 0.249803 0.276285 0.253883 0.244898 0.219931 0.218725 0.243705 0.226267 0.226405 0.248917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.231982 -0.269117 -0.258307 -0.108541 -0.033813 0.502388 0.120667 0.289915 -0.147850 -0.206567 -0.113894 -0.117943 0.313836 -0.070105 -0.077772 -0.118331 -0.113009 0.331473 0.144125 0.164827 0.00000 -8.60044765e-01 -9.13142856e-01 -5.96702860e-01 3.06335009e+02 -5.78936806e+00 1.72746254e+02 -6.73526040e+00 -4.93333369e+00 1.32406956e+02 -4.5583 -0.0010 -0.0009 -0.0008 3.1261 5.0443 19.5867 23.6569 29.5118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4084 23.6486 29.4993 41.8417 79.8214 80.5426 97.9541 116.3932 137.6195 158.3751 194.3601 216.8359 223.8727 225.4701 254.6448 294.3791 313.8547 329.0918 365.4954 414.4964 414.9455 428.2224 440.0806 489.7191 502.2104 512.2342 543.9146 569.3486 579.0483 627.2164 633.4808 693.3942 723.1450 731.0571 759.9106 784.0635 795.1203 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