Gaussian 09 GINC-KIMIK2070 CBGUSER 000056632 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-844.inp" -scrdir="/scratch/" chk=000056632.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000056632 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 4 6 7 35 13 11 12 20 7 9 13 8 10 8 21 10 22 23 24 25 26 27 28 29 14 15 16 17 30 18 31 19 32 19 33 34 1.4269 1.3611 1.3629 0.9725 1.2401 1.5211 1.521 1.0987 1.3759 1.3768 1.4942 1.3949 1.3948 1.395 1.0867 1.3948 1.0858 1.0866 1.0942 1.0953 1.0955 1.0943 1.0946 1.0957 1.4541 1.395 1.3949 1.3949 1.0857 1.3949 1.0867 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 1 1 1 11 11 12 7 7 9 1 1 8 2 2 5 6 6 7 5 5 10 6 6 9 4 4 4 24 24 25 4 4 4 27 27 28 3 3 5 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 35 11 12 20 12 20 20 9 13 13 8 10 10 5 8 8 7 21 21 10 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 14 14 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 117.0706 109.12 109.2142 109.2249 111.1908 111.8847 107.1621 108.1641 122.7443 119.5348 117.7205 119.9823 120.0101 120.0075 122.2498 119.1112 118.6389 119.9889 120.2187 119.7897 118.6128 121.6735 119.7137 120.0075 120.312 119.6804 111.4061 110.4269 110.8993 108.5868 108.6964 106.6754 111.3056 110.9376 110.8061 108.4687 108.5864 106.5765 117.3064 120.2752 122.4184 119.9985 120.0087 119.9927 120.0085 122.4412 117.5504 119.9985 121.4629 118.5386 119.997 120.0342 119.9688 120.0003 120.0184 119.9813 120.003 120.0044 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 35 35 1 1 1 12 12 12 20 20 20 1 1 1 11 11 11 20 20 20 9 9 13 13 7 7 13 13 7 7 9 9 1 1 10 10 1 1 8 8 2 2 5 5 5 5 22 22 3 3 5 5 13 13 16 16 13 13 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 6 6 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 12 20 8 10 5 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 8 2 8 10 22 10 22 3 14 3 14 7 21 7 21 9 23 9 23 6 21 6 21 6 23 6 23 15 16 15 16 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 118.6637 -118.6815 0.6125 60.0877 -120.0059 179.7834 -0.0729 179.9493 -59.2983 58.7348 58.9 179.6525 -62.3145 -59.5022 61.2503 179.2833 -179.8018 59.3154 -58.8594 -58.7588 -179.6416 62.1837 59.0459 -61.8368 179.9884 -179.8315 0.0254 -0.0604 179.7966 -0.0278 179.9534 -179.8029 0.1783 90.2379 -89.7845 -89.9796 89.998 179.9125 0.5132 0.0062 -179.3932 -179.915 0.1215 -0.0086 -179.9721 179.8475 -0.7506 -0.0141 179.3879 0.0188 179.9826 -179.9627 0.0011 -179.9733 0.0013 0.0497 -179.9757 179.9878 0.0065 0.0132 -179.968 -179.9784 0.0184 -0.0038 179.9929 -0.0136 179.9986 179.9685 -0.0193 -0.0052 179.9973 179.998 0.0005 0.0047 -179.9915 179.9924 -0.0037 0.0048 -179.999 -179.9978 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9317 LenP2D= 30094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.96D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00466 0.00489 0.00587 0.01542 0.01933 0.01982 0.02096 0.02125 0.02144 0.02154 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02169 0.02180 0.02237 0.02276 0.02352 0.02412 0.02774 0.03659 0.04103 0.04298 0.05195 0.05573 0.05703 0.05747 0.05810 0.07942 0.14617 0.15775 0.15828 0.15902 0.16000 0.16000 0.16002 0.16006 0.16009 0.16022 0.16056 0.16080 0.16134 0.16176 0.16260 0.16904 0.19337 0.21278 0.21991 0.22021 0.22624 0.23233 0.23737 0.24143 0.24908 0.24985 0.25246 0.25642 0.28064 0.30253 0.30733 0.33083 0.33963 0.34118 0.34179 0.34224 0.34332 0.34384 0.34485 0.34561 0.35192 0.35229 0.35266 0.35272 0.35312 0.35348 0.35362 0.35809 0.38234 0.38954 0.42237 0.42327 0.42688 0.44227 0.45887 0.46438 0.46483 0.46660 0.47171 0.47544 0.50008 0.50845 0.52234 0.52933 0.55085 0.87183 RFO step: Lambda=-1.92067990D-07. 1 2 3 0.00117650 0.00000149 0.00000000 0.00000044 0.00000020 0.00000020 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 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 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 2.82355 2.63710 2.65365 1.86990 2.40794 2.89426 2.90789 2.09761 2.68761 2.69199 2.83608 2.67708 2.68493 2.67799 2.07071 2.64467 2.06842 2.06550 2.08769 2.08441 2.08589 2.08900 2.08549 2.08642 2.83735 2.68146 2.68328 2.66592 2.06924 2.66313 2.06932 2.67409 2.07076 2.67609 2.07046 2.07138 2.09698 1.93791 1.82967 1.91983 1.89015 1.97377 1.91184 1.93425 2.04230 2.19015 2.04739 2.18120 2.01050 2.09147 2.06011 2.10015 2.12176 2.08818 2.11531 2.07964 2.13811 2.04551 2.09956 2.08356 2.07320 2.12643 1.92429 1.93169 1.92394 1.89722 1.89515 1.89070 1.92286 1.95566 1.91816 1.88963 1.89051 1.88540 2.07437 2.08512 2.12205 2.13181 2.06642 2.08226 2.09960 2.08805 2.09540 2.10168 2.06570 2.11578 2.09589 2.09346 2.09383 2.09415 2.09454 2.09448 2.09255 2.09506 2.09556 2.78837 -1.36768 0.74857 -0.04898 3.09951 -3.08799 0.00266 -3.13290 -1.03319 1.05815 1.05881 -3.12467 -1.03333 -1.10804 0.99166 3.08300 3.13008 1.02514 -1.07124 -1.11410 3.06414 0.96776 1.04045 -1.06450 3.12231 3.05539 -0.03459 0.00427 -3.08571 0.04746 -3.09275 3.10617 -0.03404 2.47486 -0.72860 -0.57603 2.50370 -3.10966 0.04458 0.02475 -3.10421 3.12238 -0.01823 -0.01270 3.12988 -3.08917 0.04004 -0.00036 3.12885 -0.02451 3.11607 3.11565 -0.02695 2.62964 -0.43252 -0.44972 2.77131 -3.06176 0.06244 -0.00030 3.12390 3.08232 -0.05171 0.01785 -3.11618 -0.01524 3.12451 -3.13937 0.00039 -0.01981 3.12826 3.11401 -0.02111 0.01335 -3.13381 -3.12641 0.00962 0.00414 -3.13189 3.13926 0.00323 -0.00002 -0.00006 0.00008 0.00002 0.00011 -0.00002 0.00003 0.00004 -0.00001 0.00011 0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00010 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00007 0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00005 0.00008 -0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 -0.00008 0.00005 0.00002 0.00003 0.00002 -0.00003 0.00009 0.00009 -0.00005 0.00000 0.00027 0.00005 0.00002 -0.00005 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00004 0.00009 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00008 0.00009 0.00001 0.00023 -0.00018 -0.00003 -0.00001 -0.00002 -0.00005 -0.00004 0.00013 -0.00007 0.00010 -0.00003 -0.00020 0.00014 0.00008 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00005 -0.00009 0.00010 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00009 -0.00009 0.00018 -0.00009 -0.00006 0.00002 -0.00006 0.00004 0.00004 -0.00012 0.00009 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00070 0.00079 0.00079 -0.00083 -0.00048 -0.00059 -0.00041 0.00024 0.00018 0.00021 -0.00003 -0.00009 -0.00006 0.00003 -0.00003 0.00000 -0.00027 -0.00025 -0.00026 -0.00012 -0.00010 -0.00012 -0.00018 -0.00016 -0.00017 0.00049 0.00030 0.00000 -0.00019 -0.00024 -0.00024 0.00020 0.00020 -0.00125 -0.00147 -0.00173 -0.00196 0.00014 0.00025 -0.00024 -0.00012 -0.00005 -0.00011 0.00029 0.00023 -0.00025 -0.00037 -0.00006 -0.00018 -0.00005 0.00001 -0.00005 0.00001 0.00117 0.00087 0.00140 0.00110 -0.00028 -0.00032 0.00002 -0.00001 0.00020 0.00016 -0.00011 -0.00015 0.00006 0.00011 0.00009 0.00014 0.00012 0.00010 0.00015 0.00014 -0.00005 -0.00002 -0.00010 -0.00006 -0.00003 -0.00007 -0.00002 -0.00005 0.00002 -0.00020 0.00015 0.00001 0.00010 -0.00004 0.00000 0.00004 -0.00004 0.00019 -0.00003 0.00000 0.00008 0.00001 0.00003 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00013 -0.00003 0.00020 0.00001 -0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00011 0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00009 0.00002 -0.00011 0.00037 -0.00027 -0.00004 0.00011 -0.00006 -0.00002 -0.00006 0.00007 0.00004 0.00000 -0.00005 0.00005 -0.00008 0.00004 0.00002 -0.00002 0.00001 -0.00008 0.00011 0.00005 0.00000 -0.00008 0.00000 -0.00011 0.00010 -0.00004 0.00005 0.00004 -0.00003 -0.00018 0.00002 0.00018 0.00037 -0.00025 -0.00010 0.00002 -0.00001 -0.00001 0.00006 -0.00017 0.00011 0.00006 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0.00002 0.00001 0.00001 0.00005 0.00002 0.00001 -0.00019 0.00014 -0.00004 0.00021 -0.00019 -0.00006 0.00008 0.00000 -0.00016 0.00033 -0.00014 -0.00011 0.00021 -0.00010 -0.00023 0.00007 0.00014 0.00003 0.00001 -0.00004 0.00008 -0.00010 0.00002 0.00001 0.00000 -0.00001 -0.00013 0.00002 0.00015 0.00003 -0.00008 0.00001 -0.00013 0.00013 0.00001 0.00002 0.00002 -0.00006 -0.00019 0.00011 0.00009 0.00054 -0.00034 -0.00017 0.00004 -0.00008 0.00003 0.00010 -0.00030 0.00019 0.00008 -0.00010 0.00002 -0.00001 -0.00006 0.00006 -0.00005 -0.00002 0.00007 0.00039 0.00040 0.00041 -0.00078 -0.00088 -0.00067 -0.00094 0.00030 0.00026 0.00039 0.00011 0.00007 0.00019 0.00009 0.00005 0.00018 0.00050 0.00047 0.00045 0.00054 0.00051 0.00050 0.00060 0.00057 0.00056 0.00010 0.00038 -0.00033 -0.00005 -0.00012 -0.00011 0.00030 0.00031 -0.00087 -0.00079 -0.00130 -0.00123 -0.00008 0.00037 0.00002 0.00048 0.00033 0.00022 0.00024 0.00012 -0.00004 -0.00049 -0.00034 -0.00078 -0.00019 -0.00007 -0.00020 -0.00008 0.00220 0.00172 0.00214 0.00166 -0.00054 -0.00062 -0.00007 -0.00015 0.00045 0.00034 -0.00005 -0.00016 0.00010 0.00018 0.00018 0.00026 0.00014 0.00015 0.00024 0.00025 -0.00001 -0.00005 -0.00009 -0.00012 -0.00011 -0.00007 -0.00012 -0.00008 2.82349 2.63695 2.65383 1.86994 2.40806 2.89418 2.90798 2.09774 2.68752 2.69218 2.83631 2.67713 2.68503 2.67796 2.07075 2.64465 2.06847 2.06551 2.08770 2.08443 2.08591 2.08897 2.08552 2.08646 2.83720 2.68148 2.68356 2.66592 2.06924 2.66304 2.06934 2.67410 2.07077 2.67614 2.07048 2.07139 2.09680 1.93805 1.82962 1.92004 1.88996 1.97371 1.91193 1.93425 2.04214 2.19049 2.04725 2.18108 2.01071 2.09137 2.05989 2.10022 2.12190 2.08820 2.11531 2.07960 2.13819 2.04542 2.09958 2.08357 2.07320 2.12642 1.92416 1.93171 1.92408 1.89725 1.89507 1.89071 1.92274 1.95579 1.91817 1.88965 1.89054 1.88534 2.07418 2.08523 2.12214 2.13236 2.06608 2.08209 2.09964 2.08798 2.09543 2.10179 2.06540 2.11598 2.09597 2.09337 2.09385 2.09414 2.09448 2.09454 2.09250 2.09505 2.09563 2.78876 -1.36728 0.74898 -0.04976 3.09863 -3.08866 0.00172 -3.13259 -1.03292 1.05854 1.05891 -3.12460 -1.03314 -1.10795 0.99172 3.08318 3.13058 1.02561 -1.07079 -1.11356 3.06465 0.96826 1.04105 -1.06392 3.12286 3.05550 -0.03420 0.00394 -3.08576 0.04734 -3.09285 3.10647 -0.03373 2.47399 -0.72939 -0.57733 2.50247 -3.10974 0.04495 0.02477 -3.10373 3.12271 -0.01801 -0.01246 3.13000 -3.08922 0.03955 -0.00070 3.12807 -0.02470 3.11600 3.11546 -0.02703 2.63184 -0.43079 -0.44758 2.77297 -3.06230 0.06182 -0.00036 3.12376 3.08277 -0.05137 0.01780 -3.11634 -0.01514 3.12469 -3.13919 0.00064 -0.01967 3.12841 3.11425 -0.02086 0.01333 -3.13385 -3.12650 0.00950 0.00404 -3.13196 3.13914 0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.006043 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.622770e-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 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 4 6 7 35 13 11 12 20 7 9 13 8 10 8 21 10 22 23 24 25 26 27 28 29 14 15 16 17 30 18 31 19 32 19 33 34 1.4942 1.3955 1.4043 0.9895 1.2742 1.5316 1.5388 1.11 1.4222 1.4245 1.5008 1.4166 1.4208 1.4171 1.0958 1.3995 1.0946 1.093 1.1048 1.103 1.1038 1.1055 1.1036 1.1041 1.5015 1.419 1.4199 1.4107 1.095 1.4093 1.095 1.4151 1.0958 1.4161 1.0956 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 7 1 1 1 11 11 12 7 7 9 1 1 8 2 2 5 6 6 7 5 5 10 6 6 9 4 4 4 24 24 25 4 4 4 27 27 28 3 3 5 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 35 11 12 20 12 20 20 9 13 13 8 10 10 5 8 8 7 21 21 10 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 14 14 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 120.1483 111.0339 104.8323 109.9981 108.2977 113.0889 109.5406 110.8243 117.0152 125.4866 117.3068 124.9734 115.1933 119.8322 118.0357 120.3298 121.568 119.6436 121.1981 119.1544 122.5047 117.1993 120.2959 119.3794 118.7854 121.8352 110.2536 110.6779 110.2335 108.7027 108.5839 108.329 110.1719 112.0508 109.9025 108.2679 108.3183 108.0256 118.8527 119.4687 121.5846 122.1438 118.3973 119.3044 120.2981 119.6366 120.0578 120.4175 118.3556 121.2254 120.0857 119.9467 119.9675 119.9859 120.0084 120.0047 119.8944 120.0382 120.0666 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 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 6 6 6 4 4 35 35 1 1 1 12 12 12 20 20 20 1 1 1 11 11 11 20 20 20 9 9 13 13 7 7 13 13 7 7 9 9 1 1 10 10 1 1 8 8 2 2 5 5 5 5 22 22 3 3 5 5 13 13 16 16 13 13 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 6 6 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 12 20 8 10 5 8 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 8 2 8 10 22 10 22 3 14 3 14 7 21 7 21 9 23 9 23 6 21 6 21 6 23 6 23 15 16 15 16 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 159.7618 -78.3622 42.8899 -2.8062 177.5886 -176.9287 0.1521 -179.5017 -59.1973 60.6276 60.6651 -179.0305 -59.2056 -63.4863 56.8181 176.643 179.3404 58.7361 -61.3777 -63.8334 175.5623 55.4485 59.6131 -60.9912 178.895 175.0612 -1.9816 0.2447 -176.7981 2.7193 -177.2013 177.9703 -1.9503 141.7988 -41.7456 -33.0041 143.4515 -178.1703 2.554 1.4179 -177.8579 178.8995 -1.0443 -0.7276 179.3287 -176.9966 2.294 -0.0208 179.2698 -1.4044 178.5376 178.5139 -1.5442 150.6672 -24.7815 -25.767 158.7843 -175.4257 3.5777 -0.0169 178.9865 176.6041 -2.9628 1.023 -178.5439 -0.8734 179.0213 -179.8726 0.0221 -1.1349 179.2362 178.4193 -1.2095 0.7647 -179.554 -179.13 0.5513 0.2374 -179.4438 179.8663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 240.16939999999988 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764341 0.000000 6.275181 3.373658 0.000000 1.426877 5.199743 7.204572 0.000000 4.112818 2.398348 2.338885 4.929517 0.000000 1.361148 3.653259 4.941005 2.378326 2.751671 0.000000 3.658539 1.362921 3.189535 4.287002 1.375928 2.415982 0.000000 2.386658 2.377705 4.441123 2.978940 2.383077 1.394905 1.394986 0.000000 3.658658 3.667366 3.163447 4.630949 1.376775 2.415970 2.416186 2.790002 0.000000 2.386945 4.152557 4.422162 3.455743 2.383292 1.394849 2.789748 2.416089 1.394767 0.000000 2.403791 6.529092 8.222730 1.521079 5.913566 3.418909 5.514945 4.308136 5.340868 4.083100 0.000000 2.403911 5.670412 8.061732 1.521031 5.912733 3.419154 5.013337 3.644611 5.813422 4.684695 2.520311 0.000000 5.606875 2.843587 1.240056 6.386378 1.494197 4.245742 2.480470 3.755908 2.458040 3.740872 7.342907 7.349664 0.000000 6.501186 3.544535 2.338881 7.066166 2.583929 5.170936 3.412217 4.664924 3.388864 4.647637 7.907123 8.109161 1.454118 0.000000 6.242581 3.813096 3.592268 6.561784 2.953095 5.020652 3.577352 4.593840 3.564213 4.583423 7.262794 7.683383 2.467552 1.394983 0.000000 7.865674 4.560835 2.780321 8.455528 3.849198 6.522895 4.655664 5.973428 4.626866 5.950777 9.298962 9.469080 2.467630 1.394925 2.416043 0.000000 7.434713 4.975278 4.753689 7.599105 4.347805 6.283531 4.897242 5.862110 4.883064 5.850102 8.180404 8.730017 3.746650 2.416184 1.394867 2.789904 0.000000 8.841580 5.568973 4.174072 9.283567 4.999846 7.538137 5.732344 6.995846 5.705136 6.973356 10.032009 10.336400 3.746632 2.416031 2.789675 1.394888 2.416035 0.000000 8.653046 5.743630 4.985637 8.905521 5.200145 7.435705 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0.74843 0.50905 0.92385 0.78020 0.86421 0.08361 0.03486 0.05173 1.17416 0.81381 0.74902 0.39290 0.91328 0.84554 0.92564 -0.09587 0.23831 -0.14117 1.17437 0.81393 0.77456 0.27457 0.78025 0.82448 0.96354 -0.04923 0.16642 -0.11381 1.17432 0.81378 0.77179 0.29072 0.93206 0.82320 0.82989 -0.01453 0.17811 -0.02705 1.17421 0.81399 0.73847 0.54914 0.91347 0.84235 0.92674 0.12811 0.29720 0.23957 1.17434 0.81397 0.75352 0.51918 0.93095 0.76942 0.93914 0.07259 0.22897 0.11594 1.17430 0.81405 0.74696 0.53915 0.91752 0.80378 0.93055 0.07674 0.24439 0.17436 1.17421 0.81427 0.72856 0.67697 0.92131 0.90438 0.90467 0.21092 0.17640 0.17589 1.17422 0.81427 0.72961 0.66895 0.90619 0.92299 0.90079 0.18392 0.20417 0.17873 1.17452 0.81358 0.79125 0.38022 0.94286 0.88364 0.68468 0.09038 0.06235 0.18892 1.17430 0.81381 0.76075 0.39021 0.92754 0.92625 0.79315 -0.13684 -0.21353 0.22718 1.17436 0.81391 0.75635 0.55178 0.95718 0.92891 0.74254 0.17083 0.02774 0.21648 1.17436 0.81397 0.75557 0.54216 0.92560 0.96557 0.73439 0.06509 0.18097 0.20557 1.17437 0.81409 0.75520 0.51174 0.92386 0.94512 0.75986 -0.03078 0.15674 0.24387 1.17438 0.81410 0.75544 0.51986 0.94979 0.92078 0.75631 0.15313 -0.04968 0.23887 1.17441 0.81409 0.75952 0.51783 0.93658 0.93772 0.74187 0.05613 0.06353 0.23186 0.52236 0.27621 0.51740 0.25299 0.51801 0.22084 0.51540 0.22724 0.51279 0.27981 0.51378 0.25883 0.51176 0.26146 0.51315 0.27702 0.51625 0.26638 0.51135 0.25665 0.51862 0.22854 0.51410 0.20433 0.52037 0.24583 0.52003 0.24226 0.52023 0.24214 0.49245 0.14725 1.5879 -4.9430 1.8335 5.5060 -97.1448 -116.2161 -104.1175 2.7401 7.3783 1.4183 8.6813 -10.3900 1.7086 2.7401 7.3783 1.4183 -97.3704 -26.7580 4.1604 -9.0863 -41.3213 22.0372 14.3090 17.7216 7.6342 6.8816 -6501.2170 -1160.4410 -581.6459 8.4627 13.3561 134.0341 -6.4252 6.8492 15.7219 -1325.4400 -1353.6660 -313.2212 -15.1251 -8.8735 12.5978 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939277 0.000000 6.380301 4.084291 0.000000 1.494157 5.262338 7.480583 0.000000 4.254096 2.423230 2.391999 5.229449 0.000000 1.395493 3.735918 5.041650 2.504862 2.862425 0.000000 3.761842 1.404251 3.642685 4.377415 1.422221 2.449708 0.000000 2.494118 2.447448 4.806505 2.961453 2.478148 1.416649 1.417132 0.000000 3.668602 3.705457 2.854257 4.936968 1.424541 2.434804 2.427461 2.812170 0.000000 2.377827 4.227230 4.225384 3.769349 2.475996 1.420803 2.824527 2.455226 1.399499 0.000000 2.397885 6.714838 8.740712 1.531575 6.518526 3.700522 5.782768 4.385636 6.035496 4.738432 0.000000 2.484547 5.419170 7.737871 1.538788 5.646113 3.201325 4.712612 3.395583 5.474166 4.425941 2.561650 0.000000 5.748112 2.953531 1.274227 6.718386 1.500788 4.359366 2.598697 3.887263 2.498651 3.811293 8.017869 7.063253 0.000000 6.740147 3.005612 2.400089 7.540425 2.620531 5.361135 3.233623 4.618740 3.806205 5.028505 8.853817 7.938662 1.501459 0.000000 6.676149 2.971802 3.648485 7.333661 3.093216 5.385484 3.317054 4.545347 4.263005 5.269616 8.567487 7.912686 2.556351 1.418970 0.000000 8.062871 4.040869 2.852180 8.850766 3.866549 6.672107 4.485979 5.899604 4.993999 6.286263 10.204109 9.129727 2.509666 1.419928 2.449897 0.000000 7.939374 3.981696 4.808312 8.481230 4.496847 6.695139 4.593043 5.770368 5.668109 6.652569 9.687935 9.069069 3.843074 2.454278 1.410742 2.825744 0.000000 9.132642 4.821922 4.238534 9.816626 5.058140 7.764251 5.490828 6.881587 6.237328 7.483205 11.156679 10.139829 3.812398 2.455300 2.828123 1.409269 2.450579 0.000000 9.081224 4.800176 5.048352 9.654967 5.315152 7.777036 5.537852 6.829486 6.521805 7.642712 10.926784 10.115898 4.335127 2.836039 2.448281 2.446690 1.415069 1.416124 0.000000 2.122739 4.742205 7.424211 1.110005 5.068022 2.678214 4.040671 2.681234 5.026325 4.044577 2.171425 2.194179 6.511610 7.132545 6.752602 8.455297 7.793423 9.301137 9.009953 0.000000 2.792154 2.672619 5.749442 2.662975 3.459599 2.194496 2.173009 1.095771 3.907495 3.456632 4.126861 2.941932 4.767784 5.306289 5.085153 6.536424 6.162346 7.397042 7.237569 2.133820 0.000000 4.545003 4.572497 2.540840 5.901635 2.157038 3.432345 3.409768 3.906276 1.094563 2.168453 6.898905 6.436454 2.638313 3.998283 4.630633 5.018527 5.992131 6.300394 6.714881 6.057212 5.001250 0.000000 2.559440 5.320021 4.904495 4.052216 3.471619 2.170015 3.917407 3.437235 2.183351 1.093017 4.721353 4.763701 4.681963 5.951662 6.214828 7.173860 7.589497 8.393887 8.577435 4.527575 4.351685 2.528391 0.000000 3.380576 7.244094 9.622668 2.176622 7.348564 4.598126 6.468891 5.060930 6.994589 5.744091 1.104757 2.824545 8.838240 9.585697 9.227759 10.921549 10.272402 11.811378 11.519068 2.534368 4.586640 7.904490 5.798012 0.000000 2.632674 6.893547 8.773092 2.180700 6.545100 3.836350 5.911115 4.591061 6.005604 4.730757 1.103021 3.516104 8.020428 8.795344 8.398146 10.187302 9.479001 11.092201 10.775895 2.496477 4.449477 6.815025 4.649720 1.794055 0.000000 2.638591 7.336321 8.970538 2.175650 6.890720 4.029694 6.303220 4.932333 6.229163 4.860138 1.103804 2.812366 8.383765 9.359976 9.207761 10.686398 10.402188 11.726889 11.601247 3.090207 4.814688 6.993321 4.634661 1.793355 1.789076 0.000000 3.445491 5.977508 8.665373 2.182446 6.533049 4.179294 5.465537 4.171498 6.483267 5.471475 2.850578 1.105452 7.922656 8.682083 8.563282 9.852993 9.628486 10.781847 10.683201 2.534040 3.480786 7.477009 5.834295 2.666999 3.852502 3.218827 0.000000 2.756580 4.585991 6.979153 2.204742 4.978626 2.971348 3.994817 2.843051 4.993854 4.165926 3.525102 1.103592 6.311621 7.168066 7.244978 8.283101 8.400689 9.301199 9.357288 2.570053 2.399051 5.976454 4.695041 3.853087 4.363838 3.806980 1.790185 0.000000 2.745235 6.193360 8.037516 2.177980 6.109491 3.610581 5.366828 4.101427 5.730398 4.598995 2.780327 1.104088 7.514298 8.534862 8.635175 9.700375 9.859575 10.796827 10.872203 3.104919 3.858225 6.584098 4.723128 3.131168 3.792648 2.577535 1.791157 1.786340 0.000000 5.817132 2.752882 3.972252 6.451520 2.767047 4.603603 2.811090 3.826483 3.797361 4.595351 7.612519 7.168514 2.778580 2.179256 1.094994 3.441930 2.176386 3.923092 3.440861 5.838729 4.361349 4.316501 5.528490 8.273063 7.382974 8.287217 7.814963 6.607808 7.914507 0.000000 8.350644 4.557230 2.542258 9.209668 4.125552 6.957817 4.889387 6.284902 5.115781 6.453449 10.583857 9.372109 2.678631 2.166159 3.432854 1.095035 3.920364 2.187498 3.447493 8.927830 6.979564 5.001326 7.278638 11.338054 10.632734 10.972143 10.142252 8.483133 9.843767 4.333559 0.000000 8.162524 4.477799 5.762973 8.593500 5.155862 7.020856 5.082268 6.089695 6.261741 7.099566 9.709183 9.287649 4.727914 3.446311 2.175858 3.921453 1.095798 3.443620 2.179977 7.808362 6.366725 6.657927 8.016944 10.227899 9.424142 10.500965 9.771526 8.704925 10.141805 2.506210 5.015957 0.000000 10.136164 5.754860 4.906816 10.823334 6.007433 8.757597 6.469593 7.873030 7.158377 8.440309 12.187699 11.075395 4.683638 3.447396 3.923757 2.175065 3.443595 1.095640 2.181195 10.326670 8.376978 7.147071 9.332720 12.839127 12.151921 12.737242 11.710654 10.196273 11.709800 5.018731 2.525010 4.349124 0.000000 10.054270 5.723909 6.117312 10.562873 6.389382 8.778130 6.541156 7.792915 7.594895 8.690275 11.812870 11.037555 5.431011 3.932168 3.441091 3.439845 2.181011 2.182265 1.096129 9.858740 8.127133 7.787658 9.624150 12.359581 11.636235 12.531881 11.550354 10.288148 11.833868 4.345941 4.356415 2.511144 2.513190 0.000000 4.913650 0.989508 5.047837 4.948589 3.261733 3.900921 1.987083 2.493092 4.410497 4.680491 6.402804 5.006524 3.936018 3.942717 3.735111 4.919114 4.575988 5.572452 5.427142 4.327149 2.287107 5.363813 5.753274 6.797373 6.654741 7.097853 5.407999 4.184918 5.881903 3.416807 5.453549 4.907598 6.477005 6.255877 0.000000 0.9613894 0.1623997 0.1503002 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9225 LenP2D= 29605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.480362491472 -843.607356485334 -0.126993993862 -843.721099018597 -0.113742533264 -841.756628071341 1.964470947257 -843.591140503296 -1.834512431955 -843.825735430395 -0.234594927099 -843.838490300297 -0.012754869902 -843.841567067656 -0.003076767359 -843.841794299907 -0.000227232251 -843.841800370261 -0.000006070354 -843.841689569799 0.000110800461 -843.841689146768 0.000000423031 -843.841690007025 -0.000000860256 -843.841690047651 -0.000000040626 -843.841690085134 -0.000000037483 -843.841690088230 -0.000000003096 -843.841690088330 -0.000000000100 -843.841690088327 0.000000000003 -843.841690088342 -0.000000000015 -843.841690088 19 8.410980750399e+02 -4.659069021865e+03 1.628742804521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.24716103e-01 -1.94472541e+00 7.21364818e-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 8 8 8 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 0.018677702 0.014108902 -0.022523735 -0.029496274 0.005605221 0.012031536 -0.014676478 0.043049354 -0.005508962 0.018170508 -0.024567801 0.017619347 -0.046696184 -0.004474710 0.002195707 -0.015680014 0.004251301 0.002134463 0.031213920 -0.005539906 -0.001296439 0.004655706 -0.000231324 0.006427799 0.016278779 -0.002417825 -0.012141591 0.005310176 -0.000898700 -0.021103365 0.000962063 -0.000453539 -0.008690807 0.003708215 0.004833710 0.003626861 0.011391936 0.002722960 0.004250568 0.008923094 -0.006745843 -0.000471031 0.005386224 -0.016342265 0.001576460 -0.018329993 0.006746521 -0.000014559 0.003658330 -0.010260324 0.000986313 -0.008255397 0.005917780 -0.000222771 -0.008163643 -0.010982222 0.001516931 -0.009474965 0.000222617 0.002584633 0.005910123 0.000297699 0.005629543 -0.004962037 0.000091863 -0.003128538 0.005427428 -0.001150909 -0.002996353 0.002219549 -0.005200834 0.003766116 -0.004885717 -0.003082272 -0.003583992 0.005540340 0.003182008 -0.001338012 0.002570971 -0.005374110 0.003242433 -0.003205979 0.003590459 0.005365039 0.004828795 0.001624452 -0.003654409 0.007522058 0.003747744 -0.000832102 0.004216245 0.006735570 -0.000738078 0.001842146 -0.006183269 0.000556166 -0.006207083 0.001599330 0.000154492 -0.004617839 -0.005118545 0.000723874 0.006237296 0.000696907 0.013856466 0.046696184 0.010861902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.874494659431 -843.874529497983 -0.000034838552 -843.874529148486 0.000000349497 -843.874529754315 -0.000000605829 -843.874529789211 -0.000000034896 -843.874529812941 -0.000000023730 -843.874529814106 -0.000000001165 -843.874529814129 -0.000000000023 -843.874529814139 -0.000000000010 -843.874529814 9 8.396742940489e+02 -4.610736633834e+03 1.605580397673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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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 -18.80395 -18.79953 -18.73971 -9.98609 -9.98019 -9.97914 -9.97625 -9.92001 -9.91450 -9.91367 -9.91098 -9.90945 -9.90756 -9.90615 -9.90495 -9.90467 -9.90346 -9.90275 -9.89992 -0.98405 -0.97528 -0.93332 -0.78586 -0.77504 -0.73491 -0.69707 -0.68622 -0.67546 -0.67232 -0.63880 -0.59481 -0.58122 -0.55879 -0.54373 -0.53055 -0.51046 -0.49802 -0.47830 -0.46556 -0.43587 -0.42806 -0.41811 -0.40371 -0.39841 -0.39427 -0.38881 -0.37907 -0.37205 -0.36548 -0.35970 -0.35388 -0.35284 -0.34542 -0.33810 -0.33400 -0.32208 -0.31871 -0.31396 -0.31151 -0.30373 -0.29572 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85932 0.94488 0.91592 1.02151 1.24649 1.15720 0.22667 0.41847 0.34882 1.13231 0.85941 0.94922 0.90355 1.17712 1.27162 1.00446 0.40368 0.48512 0.23607 1.13255 0.85915 0.97476 0.87732 1.33177 1.03388 0.99461 0.43823 0.25526 0.33363 1.17450 0.81408 0.74986 0.53660 0.86371 0.87786 0.78209 0.04825 0.07712 0.05294 1.17426 0.81389 0.74355 0.46425 0.89859 0.84709 0.88968 -0.06715 0.17569 -0.10820 1.17449 0.81396 0.77979 0.30314 0.77012 0.81606 0.93649 -0.03562 0.11030 -0.07563 1.17447 0.81373 0.76895 0.39116 0.89387 0.81659 0.80805 0.00815 0.15738 -0.02421 1.17421 0.81412 0.73357 0.53880 0.89395 0.86840 0.90850 0.10633 0.29694 0.22367 1.17442 0.81399 0.75638 0.55134 0.91573 0.77341 0.91038 0.05054 0.20317 0.16206 1.17430 0.81410 0.74369 0.56806 0.91939 0.82178 0.90108 0.10168 0.21985 0.16048 1.17423 0.81430 0.72588 0.69717 0.88041 0.92190 0.91529 0.15231 0.21643 0.19102 1.17423 0.81434 0.72618 0.68660 0.92633 0.89535 0.89633 0.22586 0.16427 0.17974 1.17459 0.81369 0.78544 0.41489 0.92410 0.81758 0.73334 0.06477 0.09440 0.16895 1.17437 0.81388 0.75578 0.44915 0.89441 0.91111 0.79636 -0.08798 -0.22963 0.17379 1.17441 0.81395 0.75643 0.56107 0.92461 0.91773 0.75976 0.13957 0.06605 0.22249 1.17441 0.81401 0.75544 0.55722 0.89150 0.95561 0.75633 0.05711 0.20014 0.19941 1.17440 0.81414 0.75441 0.52210 0.89691 0.93620 0.77541 -0.01399 0.15991 0.22521 1.17441 0.81414 0.75387 0.53341 0.91814 0.91299 0.77613 0.14420 -0.02127 0.23062 1.17444 0.81414 0.75781 0.53413 0.91131 0.91903 0.76334 0.10576 0.02336 0.22972 0.51853 0.28675 0.51347 0.25705 0.51106 0.21719 0.51102 0.23306 0.50816 0.28613 0.50886 0.25446 0.50787 0.26353 0.50790 0.27754 0.51103 0.24701 0.50741 0.25818 0.51619 0.24186 0.51152 0.22018 0.51623 0.25836 0.51592 0.25563 0.51601 0.25600 0.48391 0.15961 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 O O O 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 -0.271615 -0.422536 -0.231152 0.022987 0.168335 0.406892 0.191868 -0.558486 -0.311414 -0.424432 -0.688944 -0.689225 0.008269 0.348736 -0.336063 -0.361172 -0.244714 -0.236650 -0.233052 0.194713 0.229485 0.271754 0.255922 0.205712 0.236682 0.228606 0.214558 0.241955 0.234406 0.241948 0.268298 0.225410 0.228445 0.227987 0.356485 0.00000 1.51627412e+00 -1.63700819e+00 1.46603558e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8540 -4.1609 3.7263 6.7861 -91.9266 -112.3820 -108.4717 0.6069 1.6531 -1.5985 12.3335 -8.1219 -4.2116 0.6069 1.6531 -1.5985 -7.3691 29.0594 30.6744 -7.2692 -14.2556 63.7048 15.1065 15.0745 24.0620 -12.4211 -7155.6031 -874.9816 -714.4592 69.6420 71.2217 200.0587 163.5152 144.8835 114.4743 -1400.3771 -1513.5352 -285.9081 12.0748 7.0301 59.6858 0 -843.8745298 8.519E-9 4.535E-5 9.1696603,-6.0384219,-3.1312384,0.4512232,1.2290306,-1.1884799 C01[X(C16H16O3)] 1.5162741 -1.6370082 1.4660356 @ -0.000035552 -0.000022338 0.000004673 -0.000056667 0.000014820 0.000036820 -0.000017467 0.000104540 -0.000042051 0.000018652 0.000011163 -0.000005150 -0.000103841 -0.000005205 0.000156793 0.000096163 -0.000031734 -0.000003091 0.000117935 -0.000010501 -0.000113410 -0.000021535 -0.000008141 0.000000212 0.000125612 -0.000007483 -0.000064852 -0.000061325 0.000027721 -0.000028470 -0.000022251 0.000020676 -0.000011406 0.000010039 0.000004686 0.000030121 -0.000068391 -0.000071568 0.000045472 0.000191101 -0.000055763 -0.000083923 -0.000037729 -0.000018438 0.000032872 -0.000150667 0.000020606 0.000036532 -0.000013839 0.000019249 0.000000393 0.000031860 0.000027211 -0.000008349 -0.000007249 -0.000018407 0.000007790 -0.000047123 -0.000017238 0.000005305 0.000009964 0.000005002 0.000014733 -0.000019820 0.000008035 -0.000000931 0.000005788 -0.000004904 -0.000004797 -0.000001926 0.000002255 0.000010322 -0.000001168 -0.000008132 -0.000004399 0.000013616 0.000000044 0.000001881 0.000000339 -0.000010085 -0.000012633 0.000003244 0.000009740 0.000008612 0.000000675 0.000008026 -0.000006483 0.000004504 0.000009594 -0.000009461 0.000029529 0.000010182 -0.000010433 0.000007908 -0.000003199 0.000001443 -0.000003817 0.000011080 -0.000004217 -0.000000859 -0.000003381 0.000000117 0.000004298 -0.000018113 0.000019969 240.16939999999988 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000056632 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1692.inp" -scrdir="/scratch/" chk=000056632-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 000056632 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 16 16 16 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 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 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 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 (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| 0.000177 0.000054 0.049295 0.016418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.216819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.6074365381 222 520 222 68 68 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 35 35 35 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939276 0.000000 6.380300 4.084291 0.000000 1.494158 5.262338 7.480583 0.000000 4.254096 2.423230 2.391999 5.229449 0.000000 1.395492 3.735918 5.041649 2.504862 2.862425 0.000000 3.761843 1.404250 3.642685 4.377416 1.422221 2.449709 0.000000 2.494119 2.447447 4.806505 2.961453 2.478148 1.416650 1.417132 0.000000 3.668602 3.705456 2.854256 4.936968 1.424541 2.434804 2.427460 2.812170 0.000000 2.377827 4.227229 4.225383 3.769350 2.475996 1.420803 2.824528 2.455227 1.399499 0.000000 2.397885 6.714838 8.740710 1.531574 6.518526 3.700521 5.782768 4.385636 6.035496 4.738431 0.000000 2.484548 5.419170 7.737870 1.538788 5.646113 3.201326 4.712612 3.395583 5.474166 4.425942 2.561649 0.000000 5.748112 2.953531 1.274227 6.718386 1.500788 4.359365 2.598697 3.887262 2.498650 3.811292 8.017869 7.063253 0.000000 6.740146 3.005612 2.400088 7.540425 2.620531 5.361135 3.233623 4.618740 3.806204 5.028505 8.853817 7.938662 1.501459 0.000000 6.676149 2.971802 3.648484 7.333660 3.093216 5.385484 3.317053 4.545346 4.263004 5.269615 8.567486 7.912686 2.556351 1.418970 0.000000 8.062871 4.040869 2.852180 8.850766 3.866549 6.672107 4.485979 5.899604 4.993998 6.286263 10.204109 9.129727 2.509667 1.419928 2.449897 0.000000 7.939374 3.981697 4.808312 8.481230 4.496847 6.695139 4.593042 5.770368 5.668108 6.652568 9.687934 9.069069 3.843074 2.454278 1.410742 2.825744 0.000000 9.132642 4.821922 4.238534 9.816626 5.058140 7.764251 5.490827 6.881587 6.237327 7.483204 11.156679 10.139829 3.812398 2.455300 2.828123 1.409269 2.450579 0.000000 9.081224 4.800176 5.048352 9.654967 5.315153 7.777037 5.537852 6.829486 6.521804 7.642712 10.926785 10.115899 4.335128 2.836040 2.448282 2.446691 1.415070 1.416124 0.000000 2.122739 4.742205 7.424210 1.110005 5.068022 2.678214 4.040672 2.681234 5.026325 4.044577 2.171424 2.194180 6.511610 7.132545 6.752602 8.455297 7.793423 9.301137 9.009953 0.000000 2.792154 2.672619 5.749442 2.662975 3.459599 2.194496 2.173009 1.095771 3.907495 3.456633 4.126861 2.941932 4.767784 5.306289 5.085154 6.536424 6.162346 7.397042 7.237570 2.133820 0.000000 4.545003 4.572496 2.540839 5.901636 2.157038 3.432345 3.409768 3.906276 1.094563 2.168452 6.898905 6.436454 2.638312 3.998282 4.630632 5.018527 5.992130 6.300393 6.714881 6.057211 5.001250 0.000000 2.559440 5.320021 4.904495 4.052217 3.471620 2.170015 3.917407 3.437236 2.183352 1.093017 4.721353 4.763701 4.681963 5.951663 6.214828 7.173861 7.589497 8.393887 8.577436 4.527575 4.351685 2.528391 0.000000 3.380576 7.244094 9.622668 2.176622 7.348564 4.598126 6.468891 5.060930 6.994589 5.744091 1.104757 2.824545 8.838239 9.585697 9.227759 10.921549 10.272402 11.811378 11.519068 2.534368 4.586639 7.904490 5.798012 0.000000 2.632674 6.893547 8.773091 2.180700 6.545100 3.836350 5.911115 4.591061 6.005604 4.730758 1.103021 3.516104 8.020428 8.795344 8.398146 10.187302 9.479001 11.092201 10.775895 2.496477 4.449477 6.815025 4.649721 1.794055 0.000000 2.638592 7.336321 8.970538 2.175650 6.890720 4.029694 6.303221 4.932334 6.229163 4.860138 1.103804 2.812366 8.383765 9.359976 9.207761 10.686398 10.402188 11.726889 11.601247 3.090207 4.814688 6.993322 4.634662 1.793355 1.789077 0.000000 3.445491 5.977508 8.665373 2.182445 6.533049 4.179294 5.465537 4.171498 6.483267 5.471476 2.850577 1.105452 7.922656 8.682083 8.563282 9.852994 9.628486 10.781847 10.683201 2.534040 3.480786 7.477008 5.834295 2.666998 3.852501 3.218826 0.000000 2.756580 4.585991 6.979153 2.204743 4.978626 2.971348 3.994818 2.843052 4.993854 4.165926 3.525101 1.103592 6.311621 7.168066 7.244978 8.283102 8.400690 9.301199 9.357288 2.570053 2.399051 5.976455 4.695041 3.853087 4.363838 3.806979 1.790185 0.000000 2.745235 6.193360 8.037515 2.177980 6.109491 3.610581 5.366828 4.101427 5.730398 4.598995 2.780326 1.104088 7.514298 8.534862 8.635175 9.700375 9.859575 10.796827 10.872203 3.104919 3.858224 6.584098 4.723128 3.131167 3.792648 2.577534 1.791156 1.786340 0.000000 5.817132 2.752882 3.972251 6.451521 2.767047 4.603603 2.811089 3.826483 3.797360 4.595351 7.612519 7.168515 2.778580 2.179255 1.094994 3.441929 2.176385 3.923092 3.440861 5.838729 4.361350 4.316501 5.528491 8.273063 7.382974 8.287218 7.814963 6.607809 7.914507 0.000000 8.350644 4.557230 2.542259 9.209668 4.125552 6.957817 4.889387 6.284902 5.115780 6.453449 10.583857 9.372109 2.678631 2.166159 3.432854 1.095034 3.920364 2.187498 3.447494 8.927831 6.979565 5.001326 7.278638 11.338055 10.632735 10.972143 10.142253 8.483133 9.843767 4.333559 0.000000 8.162524 4.477800 5.762973 8.593500 5.155862 7.020856 5.082267 6.089695 6.261741 7.099566 9.709184 9.287649 4.727914 3.446311 2.175859 3.921453 1.095798 3.443620 2.179978 7.808362 6.366726 6.657927 8.016944 10.227899 9.424143 10.500966 9.771526 8.704926 10.141805 2.506210 5.015958 0.000000 10.136163 5.754860 4.906816 10.823334 6.007433 8.757597 6.469592 7.873030 7.158376 8.440309 12.187698 11.075395 4.683638 3.447396 3.923757 2.175065 3.443595 1.095640 2.181195 10.326669 8.376978 7.147070 9.332720 12.839127 12.151921 12.737242 11.710654 10.196273 11.709800 5.018731 2.525010 4.349124 0.000000 10.054270 5.723909 6.117312 10.562873 6.389381 8.778130 6.541155 7.792915 7.594894 8.690275 11.812870 11.037555 5.431011 3.932168 3.441091 3.439845 2.181011 2.182265 1.096128 9.858740 8.127133 7.787658 9.624150 12.359581 11.636235 12.531881 11.550354 10.288148 11.833868 4.345941 4.356415 2.511144 2.513190 0.000000 4.913650 0.989508 5.047836 4.948589 3.261732 3.900921 1.987082 2.493091 4.410496 4.680491 6.402804 5.006524 3.936017 3.942717 3.735110 4.919113 4.575987 5.572452 5.427142 4.327149 2.287107 5.363813 5.753274 6.797373 6.654741 7.097853 5.408000 4.184918 5.881904 3.416807 5.453549 4.907598 6.477004 6.255876 0.000000 C16H16O3 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 0 240.16939999999988 AuxInfo=1/0/N:11,12,19,17,18,15,16,10,9,8,4,14,6,5,7,13,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OOO1CC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s2s5;s6s7;s5;s6s9;s4;s4;s3s5;s13;s14;s14;s15;s16;s17s18;s4;s8;s9;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9613895 0.1623997 0.1503002 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= 10731 NPrTT= 55062 LenC2= 9225 LenP2D= 29605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.528099000061 -843.525982623983 0.002116376078 -843.713663004570 -0.187680380587 -842.925264909569 0.788398095001 -843.812244595466 -0.886979685897 -843.868932707949 -0.056688112483 -843.873738720276 -0.004806012327 -843.874277096791 -0.000538376516 -843.874454135359 -0.000177038567 -843.874464853078 -0.000010717719 -843.874496084672 -0.000031231594 -843.874495136467 0.000000948205 -843.874496485118 -0.000001348651 -843.874496532541 -0.000000047423 -843.874496600833 -0.000000068292 -843.874496603689 -0.000000002856 -843.874496603749 -0.000000000060 -843.874496603771 -0.000000000022 -843.874496604 18 8.396744765472e+02 -4.610737120213e+03 1.605580710524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922974. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.22D+02 1.20D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.64D+02 1.97D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.23D-01 6.42D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.29D-04 1.06D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.29D-08 1.35D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.16D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.31D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.253 5.060 173.861 -14.042 3.821 116.949 487.351 4.694 386.213 -50.630 14.897 206.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2324.100S 2017-05-24T09:03:55.000+02:00 -18.80395 -18.79951 -18.73971 -9.98609 -9.98018 -9.97914 -9.97626 -9.92000 -9.91449 -9.91366 -9.91098 -9.90945 -9.90756 -9.90614 -9.90494 -9.90467 -9.90346 -9.90275 -9.89992 -0.98405 -0.97527 -0.93331 -0.78586 -0.77503 -0.73492 -0.69707 -0.68622 -0.67546 -0.67232 -0.63880 -0.59481 -0.58121 -0.55879 -0.54372 -0.53055 -0.51045 -0.49802 -0.47829 -0.46556 -0.43587 -0.42806 -0.41811 -0.40371 -0.39841 -0.39427 -0.38881 -0.37907 -0.37205 -0.36548 -0.35970 -0.35387 -0.35284 -0.34542 -0.33810 -0.33400 -0.32208 -0.31871 -0.31396 -0.31151 -0.30373 -0.29572 -0.28537 -0.26754 -0.22573 -0.22348 -0.21970 -0.19980 -0.18968 -0.08956 -0.04174 -0.03524 -0.03308 0.01260 0.02034 0.04677 0.07264 0.07773 0.08992 0.10255 0.10404 0.10885 0.11691 0.12521 0.13274 0.13915 0.13960 0.14544 0.15461 0.15664 0.16117 0.16655 0.17080 0.17752 0.18241 0.18427 0.19582 0.20861 0.21442 0.21786 0.22160 0.22715 0.23870 0.24803 0.25449 0.25913 0.27307 0.27670 0.27968 0.28298 0.29097 0.29883 0.30655 0.31353 0.31494 0.32821 0.33036 0.33721 0.33974 0.34656 0.34961 0.36391 0.36815 0.37489 0.37741 0.37938 0.38674 0.39173 0.39254 0.39578 0.40269 0.40813 0.41607 0.41752 0.42237 0.43496 0.44235 0.44853 0.45961 0.46759 0.47490 0.48492 0.50535 0.51175 0.52124 0.53037 0.54396 0.55879 0.56845 0.58959 0.60346 0.61588 0.63000 0.64518 0.65065 0.66123 0.67347 0.70118 0.70558 0.72459 0.76194 0.77865 0.80111 0.81058 0.81772 0.82805 0.85047 0.87506 0.88350 0.90285 0.91229 0.92291 0.93879 0.94306 0.94780 0.96573 0.97738 0.99500 1.01007 1.01854 1.04800 1.05181 1.06511 1.08587 1.09414 1.10905 1.11309 1.13114 1.14483 1.14533 1.17418 1.19282 1.19787 1.22181 1.24918 1.26150 1.27156 1.31256 1.33975 1.45287 1.49459 1.67392 1.72721 1.82040 22.25482 22.40928 22.47389 22.52164 22.55245 22.55805 22.57792 22.60926 22.61160 22.62536 22.66424 22.68062 22.69053 22.71083 22.77592 22.78073 41.51495 41.55751 41.57057 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 O O O 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 -0.271662 -0.422539 -0.231155 0.022910 0.168352 0.407275 0.191841 -0.558599 -0.311493 -0.424377 -0.688865 -0.689255 0.008247 0.348621 -0.335949 -0.361156 -0.244772 -0.236608 -0.233096 0.194709 0.229423 0.271750 0.255903 0.205708 0.236665 0.228609 0.214579 0.241951 0.234415 0.241910 0.268304 0.225420 0.228427 0.228011 0.356496 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 O O O C C C C C C C C C C C C C C C C -0.271662 -0.066043 -0.231155 0.217619 0.168352 0.407275 0.191841 -0.329175 -0.039743 -0.168474 -0.017883 0.001690 0.008247 0.348621 -0.094040 -0.092852 -0.019352 -0.008181 -0.005085 0.00000 1.53975080e+00 -2.17993921e+00 7.28666646e-02 2.95253132e+02 5.05970820e+00 1.73860768e+02 -1.40415310e+01 3.82074424e+00 1.16949329e+02 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