Gaussian 09 GINC-KIMIK2068 CBGUSER 000277377 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.20110319999986 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,19,20,8,21,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34FOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s1s19s20;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17227.inp" -scrdir="/scratch/" chk=000277377.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 000277377 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 19 16 12 12 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 18.9984033 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 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 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 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 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 3 26 4 5 8 6 9 7 10 7 11 12 13 14 15 22 16 23 17 24 18 25 19 27 20 28 17 29 18 30 31 32 21 33 21 34 1.3349 1.4353 0.9824 1.5339 1.5339 1.5114 1.4265 1.3809 1.4264 1.3809 1.4734 1.3859 1.3859 1.4044 1.4025 1.41 1.0894 1.41 1.0894 1.4088 1.0869 1.4087 1.0869 1.3959 1.0918 1.3972 1.0949 1.3933 1.0891 1.3933 1.0891 1.0897 1.0897 1.3985 1.0884 1.3972 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 15 5 5 16 6 6 17 7 7 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 1 1 19 2 3 3 3 3 3 3 4 4 4 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 20 20 20 21 21 21 26 4 5 8 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 27 27 20 28 28 17 29 29 18 30 30 15 31 31 16 32 32 21 33 33 21 34 34 19 20 20 110.1503 110.517 110.5118 106.4952 102.2145 113.5763 113.5826 110.1973 128.8089 120.9935 110.1963 128.8051 120.9982 108.6924 120.5159 130.7906 108.6957 120.5133 130.7898 119.2775 120.4284 120.2941 118.3309 120.9783 120.6908 118.3275 120.9787 120.6938 118.3368 121.2204 120.4428 118.3367 121.2204 120.443 120.3614 119.8446 119.7941 120.3654 119.4813 120.1533 120.8066 119.2147 119.9786 120.8071 119.2155 119.9773 121.0159 119.1381 119.846 121.0167 119.1385 119.8448 117.8794 120.8009 121.3197 117.8919 120.7261 121.3819 118.3497 118.4425 123.2078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 26 26 26 2 2 5 5 8 8 2 2 4 4 8 8 2 2 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 13 13 33 33 14 14 34 34 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 4 5 8 6 9 6 9 6 9 7 10 7 10 7 10 13 14 13 14 13 14 7 11 7 11 15 22 15 22 6 12 6 12 16 23 16 23 5 12 5 12 17 24 17 24 18 25 18 25 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 21 33 21 33 21 34 21 34 11 31 11 31 12 32 12 32 1 20 1 20 1 19 1 19 56.194 -56.2139 179.9877 -118.229 61.5483 -0.596 179.1813 122.1615 -58.0612 118.2308 -61.5452 0.5941 -179.182 -122.1591 58.0648 -179.9991 0.0007 -58.1256 121.8742 58.1299 -121.8702 0.3969 -179.9621 -179.4007 0.2403 -179.8545 0.1594 -0.0983 179.9156 -0.3919 179.9685 179.4045 -0.2351 179.8507 -0.163 0.0959 -179.9177 -0.0031 179.5868 -179.5946 -0.0048 -0.1764 179.8408 179.3744 -0.6083 0.1712 -179.8479 -179.3779 0.603 179.9965 -0.0043 -0.0033 179.9959 -179.9964 0.0042 0.0035 -179.9959 -0.0989 -179.9951 179.8872 -0.009 0.0987 179.9948 -179.8877 0.0084 -0.0199 179.9936 179.9631 -0.0235 0.0225 -179.9897 -179.9586 0.0292 0.0009 -179.9992 -179.9984 0.0015 -0.0012 179.9988 179.9982 -0.0018 0.1608 -179.8527 -179.9437 0.0428 -0.1608 179.8515 179.9439 -0.0438 -179.9987 0.0015 0.0014 -179.9984 179.9988 -0.0014 -0.0011 179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10499 LenP2D= 34698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.84D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00600 0.00665 0.01211 0.01224 0.01422 0.01471 0.01556 0.01688 0.01831 0.02030 0.02031 0.02052 0.02077 0.02078 0.02082 0.02082 0.02084 0.02093 0.02111 0.02117 0.02122 0.02126 0.02129 0.02135 0.02136 0.02173 0.02192 0.02199 0.02235 0.05585 0.07100 0.11578 0.12810 0.14523 0.15860 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16034 0.16642 0.20169 0.21563 0.22000 0.22000 0.22030 0.22602 0.22669 0.23609 0.24321 0.24494 0.24996 0.25000 0.26083 0.28119 0.28618 0.32940 0.33935 0.34235 0.34611 0.34851 0.34859 0.34885 0.34895 0.34915 0.34957 0.34991 0.35079 0.35169 0.35284 0.35527 0.36444 0.39067 0.41420 0.41446 0.41599 0.41861 0.43341 0.44051 0.44951 0.45361 0.45723 0.46008 0.46159 0.46357 0.47003 0.47359 0.48290 0.49590 0.50927 0.51334 RFO step: Lambda=-4.40815824D-07. 1 2 3 0.00180294 0.00000140 0.00000000 0.00000078 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.66894 2.80108 1.87262 2.91439 2.91441 2.90155 2.69162 2.65129 2.69163 2.65127 2.80058 2.66559 2.66560 2.68052 2.67348 2.68081 2.06951 2.68076 2.06951 2.67653 2.07057 2.67658 2.07057 2.66408 2.07060 2.67265 2.06398 2.67821 2.07032 2.67826 2.07033 2.07076 2.07076 2.65765 2.06698 2.65149 2.06732 1.88139 1.94629 1.94601 1.85282 1.77068 1.97556 1.97525 1.93265 2.23642 2.11405 1.93270 2.23636 2.11406 1.89442 2.10006 2.28866 1.89433 2.10013 2.28868 2.08548 2.11444 2.08327 2.07000 2.10434 2.10885 2.06994 2.10452 2.10872 2.07130 2.11377 2.09811 2.07123 2.11365 2.09831 2.10920 2.09172 2.08227 2.10487 2.07533 2.10298 2.10297 2.09171 2.08850 2.10306 2.09171 2.08841 2.10797 2.08898 2.08624 2.10794 2.08897 2.08628 2.06192 2.12581 2.09546 2.06533 2.12224 2.09562 2.06804 2.07336 2.14179 0.98313 -0.98248 -3.14099 -2.07472 1.05444 -0.00124 3.12791 2.12062 -1.03341 2.07479 -1.05401 0.00111 -3.12769 -2.12097 1.03341 -3.13783 0.00490 -0.99718 2.14556 1.00525 -2.13520 0.00095 3.13387 -3.12921 0.00370 -3.12734 0.01638 0.00066 -3.13880 -0.00062 -3.13339 3.12922 -0.00355 3.12693 -0.01648 -0.00069 3.13909 -0.00021 3.13128 -3.13185 -0.00037 -0.00400 3.13764 3.12667 -0.01487 0.00382 -3.13780 -3.12666 0.01489 -3.14019 0.00164 0.00028 -3.14108 3.14029 -0.00121 -0.00016 3.14153 -0.00464 3.14054 3.13482 -0.00319 0.00457 -3.14060 -3.13520 0.00281 0.00004 3.14153 3.14158 -0.00011 0.00004 -3.14138 -3.14151 0.00025 -0.00010 -3.14158 3.14127 -0.00022 -0.00014 3.14157 3.14136 -0.00012 0.00434 -3.13715 -3.14083 0.00086 -0.00430 3.13712 3.14086 -0.00090 3.14156 -0.00022 -0.00014 3.14126 -3.14144 0.00034 0.00004 -3.14137 -0.00013 0.00005 -0.00011 -0.00003 -0.00002 -0.00001 0.00014 -0.00006 0.00014 -0.00006 -0.00004 -0.00008 -0.00008 0.00001 0.00002 0.00005 0.00001 0.00005 0.00001 0.00008 0.00000 0.00008 0.00000 0.00004 0.00001 0.00004 -0.00001 -0.00007 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00006 -0.00005 0.00004 0.00001 0.00003 0.00002 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 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0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00011 -0.00007 -0.00010 -0.00009 -0.00022 0.00007 -0.00003 0.00007 -0.00003 0.00004 -0.00003 -0.00003 -0.00007 -0.00009 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00006 -0.00003 -0.00006 0.00013 -0.00003 0.00011 0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00011 -0.00004 -0.00011 0.00009 -0.00007 -0.00007 -0.00024 0.00013 0.00014 0.00012 -0.00006 0.00007 -0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00012 -0.00001 -0.00009 0.00010 -0.00001 -0.00009 0.00010 -0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00006 -0.00004 -0.00011 0.00014 -0.00001 -0.00007 0.00008 0.00002 0.00008 -0.00011 0.00002 0.00008 -0.00011 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00015 0.00008 0.00007 -0.00017 0.00007 0.00009 -0.00012 -0.00012 0.00024 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-0.00008 -0.00041 -0.00020 0.00028 0.00006 0.00042 0.00020 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 2.66879 2.80125 1.87234 2.91419 2.91427 2.90131 2.69204 2.65112 2.69204 2.65110 2.80049 2.66538 2.66539 2.68050 2.67345 2.68091 2.06951 2.68086 2.06951 2.67670 2.07054 2.67675 2.07053 2.66425 2.07062 2.67280 2.06398 2.67799 2.07032 2.67804 2.07032 2.07076 2.07076 2.65760 2.06686 2.65153 2.06719 1.88147 1.94542 1.94516 1.85282 1.77083 1.97641 1.97592 1.93261 2.23662 2.11388 1.93265 2.23658 2.11389 1.89439 2.10019 2.28857 1.89430 2.10025 2.28859 2.08508 2.11463 2.08348 2.07004 2.10418 2.10897 2.06998 2.10437 2.10884 2.07122 2.11372 2.09825 2.07115 2.11359 2.09844 2.10915 2.09145 2.08259 2.10483 2.07524 2.10311 2.10305 2.09180 2.08833 2.10314 2.09180 2.08825 2.10798 2.08909 2.08612 2.10794 2.08908 2.08617 2.06164 2.12584 2.09571 2.06502 2.12228 2.09588 2.06782 2.07311 2.14225 0.98282 -0.98197 -3.14078 -2.07287 1.05622 -0.00069 3.12840 2.12250 -1.03159 2.07295 -1.05588 0.00058 -3.12825 -2.12296 1.03141 -3.13623 0.00677 -0.99615 2.14686 1.00749 -2.13269 0.00057 3.13366 -3.12954 0.00356 -3.12736 0.01668 0.00058 -3.13857 -0.00028 -3.13326 3.12958 -0.00340 3.12702 -0.01673 -0.00062 3.13881 -0.00018 3.13155 -3.13204 -0.00031 -0.00384 3.13783 3.12706 -0.01445 0.00367 -3.13798 -3.12708 0.01445 -3.13997 0.00189 0.00023 -3.14110 3.14008 -0.00150 -0.00009 3.14151 -0.00434 3.14096 3.13481 -0.00308 0.00429 -3.14102 -3.13514 0.00274 0.00009 3.14138 -3.14158 -0.00030 -0.00001 -3.14122 -3.14155 0.00044 -0.00009 -3.14157 3.14124 -0.00023 -0.00018 3.14152 3.14141 -0.00008 0.00406 -3.13723 -3.14123 0.00066 -0.00402 3.13718 3.14128 -0.00070 3.14158 -0.00019 -0.00013 3.14128 -3.14144 0.00033 0.00005 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000032 0.006902 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.798973e-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 R37 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 3 26 4 5 8 6 9 7 10 7 11 12 13 14 15 22 16 23 17 24 18 25 19 27 20 28 17 29 18 30 31 32 21 33 21 34 1.4123 1.4823 0.9909 1.5422 1.5422 1.5354 1.4243 1.403 1.4243 1.403 1.482 1.4106 1.4106 1.4185 1.4147 1.4186 1.0951 1.4186 1.0951 1.4164 1.0957 1.4164 1.0957 1.4098 1.0957 1.4143 1.0922 1.4172 1.0956 1.4173 1.0956 1.0958 1.0958 1.4064 1.0938 1.4031 1.094 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 2 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 13 4 4 15 5 5 16 6 6 17 7 7 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 1 1 19 2 3 3 3 3 3 3 4 4 4 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 20 20 20 21 21 21 26 4 5 8 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 27 27 20 28 28 17 29 29 18 30 30 15 31 31 16 32 32 21 33 33 21 34 34 19 20 20 107.7956 111.5142 111.498 106.1585 101.4523 113.1915 113.1733 110.7327 128.1373 121.1262 110.7356 128.1338 121.1266 108.5423 120.3249 131.1305 108.5371 120.3288 131.1317 119.4891 121.1484 119.3624 118.6022 120.5697 120.828 118.5989 120.5802 120.8209 118.6767 121.1102 120.2131 118.6727 121.1032 120.2242 120.848 119.8465 119.3055 120.6001 118.9078 120.4921 120.4914 119.8463 119.662 120.4963 119.8463 119.6571 120.7778 119.6897 119.5326 120.7759 119.6891 119.535 118.1394 121.7998 120.0608 118.3346 121.5954 120.0699 118.49 118.7946 122.7155 -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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 26 26 26 2 2 5 5 8 8 2 2 4 4 8 8 2 2 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 14 14 3 3 13 13 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 27 27 8 8 28 28 9 9 29 29 10 10 30 30 13 13 33 33 14 14 34 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 4 5 8 6 9 6 9 6 9 7 10 7 10 7 10 13 14 13 14 13 14 7 11 7 11 15 22 15 22 6 12 6 12 16 23 16 23 5 12 5 12 17 24 17 24 18 25 18 25 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 21 33 21 33 21 34 21 34 11 31 11 31 12 32 12 32 1 20 1 20 1 19 1 56.3294 -56.2921 -179.9652 -118.8726 60.4148 -0.0713 179.2161 121.5026 -59.21 118.8768 -60.3906 0.0639 -179.2035 -121.5227 59.21 -179.7846 0.2809 -57.1341 122.9314 57.5964 -122.3381 0.0546 179.5574 -179.2907 0.2121 -179.1835 0.9387 0.0379 -179.8398 -0.0356 -179.5301 179.2912 -0.2033 179.16 -0.944 -0.0396 179.8564 -0.0118 179.409 -179.442 -0.0212 -0.2292 179.7736 179.145 -0.8523 0.2191 -179.7829 -179.1446 0.8534 -179.9194 0.0939 0.0163 -179.9704 179.9252 -0.0692 -0.0094 179.9962 -0.2656 179.9397 179.6118 -0.1829 0.2618 -179.9429 -179.634 0.1613 0.0021 179.9966 -180.0006 -0.0061 0.0025 -179.9878 -179.9955 0.0142 -0.0055 -179.9993 179.9813 -0.0124 -0.0079 179.9986 179.9864 -0.0071 0.2488 -179.7456 -179.9561 0.0494 -0.2465 179.7438 179.9579 -0.0518 179.9979 -0.0127 -0.0083 179.9811 -179.9912 0.0194 0.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.20110319999986 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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 1.13091 0.86138 1.02305 0.90505 1.16328 1.39249 1.39457 0.33644 0.49775 0.46891 1.13228 0.85946 0.94032 0.91407 1.11298 1.35655 0.99267 0.32719 0.55010 0.26650 1.17435 0.81354 0.73118 0.65049 0.92997 0.89684 0.73369 0.13140 0.07215 0.03388 1.17434 0.81361 0.75267 0.38958 0.86695 0.92813 0.81270 -0.06049 -0.08386 0.16171 1.17434 0.81361 0.75267 0.38961 0.86690 0.92723 0.81366 -0.06036 -0.08386 0.16155 1.17432 0.81368 0.75426 0.43854 0.89298 0.91592 0.81676 -0.03599 -0.05268 0.13278 1.17432 0.81368 0.75427 0.43852 0.89304 0.91664 0.81599 -0.03609 -0.05492 0.13512 1.17432 0.81387 0.74993 0.41563 0.89609 0.79493 0.92555 -0.19028 0.22830 -0.23091 1.17433 0.81394 0.75125 0.55701 0.90143 0.93165 0.80523 0.21020 0.05855 0.21675 1.17433 0.81394 0.75125 0.55704 0.90140 0.93048 0.80643 0.20997 0.05519 0.22027 1.17432 0.81399 0.74929 0.54647 0.90052 0.92504 0.81544 0.19550 0.06699 0.22377 1.17432 0.81399 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-3.3108 -0.0029 0.0057 3.3108 -122.1750 -109.6392 -116.3939 -0.1308 -7.2039 -0.1861 -6.1057 6.4302 -0.3245 -0.1308 -7.2039 -0.1861 -80.0509 6.9096 -2.0977 -21.1342 2.4014 -6.0635 5.0039 2.4148 -0.0515 0.8426 -4593.3039 -2157.6951 -733.9326 -5.4180 -228.3187 -2.4265 11.4736 87.3018 26.4223 -1088.5475 -798.4854 -574.1740 7.7031 -36.0652 3.9678 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 0 263.20110319999986 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,19,20,8,21,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34FOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s1s19s20;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.338444 0.000000 5.748088 1.482268 0.000000 6.504345 2.500456 1.542229 0.000000 6.502203 2.500224 1.542238 2.387776 0.000000 7.441634 3.486908 2.441825 1.424345 2.359507 0.000000 7.440606 3.486785 2.441876 2.359582 1.424348 1.482001 0.000000 4.212806 2.412764 1.535433 2.569257 2.568995 3.572076 3.572057 0.000000 6.704341 3.214419 2.649401 1.403003 3.769432 2.462353 3.695998 3.270357 0.000000 6.699979 3.213874 2.649360 3.769406 1.402991 3.695930 2.462350 3.269937 5.126160 0.000000 8.441564 4.719045 3.777694 2.459127 3.743911 1.410571 2.633659 4.808272 2.861844 5.029888 0.000000 8.439725 4.718734 3.777765 3.743984 2.459184 2.633676 1.410577 4.808332 5.029940 2.861936 3.337707 0.000000 3.702318 3.750934 2.552226 3.115417 3.118873 3.798123 3.800030 1.418470 3.761946 3.768205 4.865047 4.868600 0.000000 3.708264 2.688181 2.570266 3.688479 3.684182 4.852659 4.850706 1.414743 4.105243 4.096931 6.074388 6.070932 2.445715 0.000000 7.800043 4.512620 3.905429 2.426221 4.752637 2.818534 4.279013 4.582849 1.418621 6.153601 2.463535 5.423514 4.832325 5.492095 0.000000 7.795128 4.511959 3.905352 4.752576 2.426149 4.278909 2.818449 4.582508 6.153555 1.418598 5.423439 2.463558 4.839138 5.483666 6.994333 0.000000 8.591806 5.124317 4.338441 2.809425 4.739901 2.431710 3.867643 5.208239 2.461992 6.111396 1.416360 4.730535 5.294201 6.329211 1.417247 6.685691 0.000000 8.588180 5.123802 4.338468 4.739941 2.809442 3.867636 2.431686 5.208147 6.111434 2.462056 4.730545 1.416384 5.299885 6.322971 6.685766 1.417275 6.103561 0.000000 2.422295 4.867616 3.857468 4.442587 4.444026 5.171799 5.172716 2.459729 4.868481 4.871431 6.149877 6.151841 1.409770 2.835131 5.895150 5.898681 6.457691 6.460787 0.000000 2.423311 4.100233 3.871244 4.866817 4.862685 5.997555 5.995571 2.457401 5.142120 5.133743 7.154746 7.151106 2.830269 1.414305 6.453096 6.444093 7.338954 7.332233 2.465680 0.000000 1.412341 4.969759 4.335776 5.136509 5.134690 6.094377 6.093554 2.800466 5.432430 5.428825 7.153668 7.152268 2.415667 2.419227 6.598042 6.594165 7.363301 7.360518 1.406370 1.403106 0.000000 6.256265 3.175506 2.924925 2.174997 4.311121 3.456144 4.532609 3.199774 1.095138 5.562707 3.956970 5.918216 3.846834 3.671223 2.191831 6.737078 3.457904 6.882829 4.751274 4.610216 5.049242 0.000000 6.251152 3.174992 2.925032 4.311222 2.175097 4.532635 3.456212 3.199482 5.562852 1.095138 5.918244 3.957064 3.853952 3.660881 6.737255 2.191734 6.882895 3.457908 4.754885 4.599818 5.045039 5.802626 0.000000 9.258362 5.588462 4.629189 3.459192 4.282523 2.188015 2.956940 5.679682 3.957518 5.417225 1.095701 3.179690 5.629092 6.997399 3.455006 5.532467 2.183696 4.589341 6.899371 8.065798 7.990766 5.052647 6.404676 0.000000 9.257191 5.588092 4.629165 4.282469 3.459187 2.956847 2.187945 5.679753 5.417122 3.957610 3.179564 1.095699 5.631686 6.995006 5.532371 3.455109 4.589178 2.183835 6.900953 8.063278 7.989901 6.404521 5.052740 2.669339 0.000000 7.310692 0.990948 2.019139 2.640751 2.640175 3.358316 3.357969 3.277661 3.375495 3.374335 4.484827 4.484062 4.521544 3.678194 4.487204 4.485814 4.943874 4.942698 5.732583 5.090894 5.930422 3.519233 3.518041 5.276679 5.275926 0.000000 4.586135 4.162171 2.746889 2.933384 2.941458 3.224449 3.229184 2.181666 3.701964 3.715845 4.162450 4.170959 1.095714 3.439379 4.536510 4.552153 4.726405 4.739797 2.167995 3.925982 3.410207 4.075275 4.089720 4.804218 4.810301 4.758657 0.000000 4.600146 2.257069 2.760240 3.925722 3.919494 5.142071 5.139159 2.165253 4.288679 4.276346 6.374433 6.369133 3.430274 1.092210 5.704269 5.691599 6.597454 6.587979 3.927241 2.181931 3.417020 3.766346 3.750594 7.317479 7.313729 3.203674 4.334658 0.000000 8.210874 5.284679 4.818407 3.421581 5.791168 3.914039 5.373001 5.346723 2.181677 7.185120 3.450928 6.513403 5.584758 6.095275 1.095566 8.071310 2.178450 7.781265 6.500583 6.949101 7.102734 2.525095 7.708936 4.352525 6.583977 5.285386 5.373831 6.271854 0.000000 8.204752 5.283977 4.818343 5.791114 3.421525 5.372903 3.913957 5.346343 7.185086 2.181659 6.513332 3.450926 5.592447 6.085358 8.071319 1.095569 7.781194 2.178426 6.504745 6.938173 7.098012 7.708767 2.524956 6.584076 4.352626 5.283888 5.391069 6.256815 9.142522 0.000000 9.503303 6.191598 5.433371 3.905158 5.773686 3.426717 4.792409 6.276501 3.449900 7.122365 2.178146 5.479458 6.280411 7.390164 2.177245 7.597112 1.095801 6.886945 7.383580 8.357414 8.324516 4.358067 7.933672 2.510494 5.149762 5.961829 5.655447 7.663296 2.499564 8.688732 0.000000 9.499266 6.191048 5.433397 5.773736 3.905174 4.792424 3.426700 6.276418 7.122410 3.449957 5.479503 2.178162 6.286390 7.383535 7.597198 2.177295 6.886968 1.095800 7.386978 8.350103 8.321488 7.933615 4.358040 5.149965 2.510690 5.960590 5.669382 7.653164 8.688815 2.499552 7.574168 0.000000 2.644433 5.870432 4.744048 5.156041 5.158967 5.703668 5.705475 3.460405 5.550850 5.556851 6.540661 6.544486 2.192938 3.928691 6.406598 6.413940 6.850090 6.856404 1.093799 3.447206 2.171494 5.522631 5.529637 7.192432 7.195454 6.691941 2.522599 5.020866 6.981228 6.990001 7.688208 7.695238 0.000000 2.647571 4.728100 4.763072 5.789727 5.784247 6.981291 6.978554 3.457132 5.968359 5.956939 8.140968 8.135769 3.924019 2.195057 7.290378 7.277709 8.263805 8.254221 3.447952 1.093977 2.168802 5.307774 5.293397 9.077956 9.074272 5.706212 5.019701 2.541686 7.702985 7.687315 9.276252 9.265663 4.335196 0.000000 0.4373210 0.2437397 0.1886542 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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10468 LenP2D= 34504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.10D-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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -905.444668600363 -905.533114404638 -0.088445804275 -905.691446511710 -0.158332107073 -905.712110164743 -0.020663653032 -905.722663156436 -0.010552991693 -905.724227092765 -0.001563936330 -905.724278364504 -0.000051271738 -905.724287726970 -0.000009362467 -905.724292526911 -0.000004799941 -905.724292861132 -0.000000334222 -905.724292900390 -0.000000039257 -905.724293064254 -0.000000163865 -905.724293070431 -0.000000006176 -905.724293071057 -0.000000000626 -905.724293071163 -0.000000000106 -905.724293071172 -0.000000000009 -905.724293071 16 9.021703410534e+02 -5.215760625589e+03 1.856262206524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. -1.30256525e+00 -1.13994036e-03 2.24456493e-03 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 9 8 6 6 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 0.056725891 0.000624470 0.021881769 0.008880617 -0.000712198 -0.027213870 -0.008986801 0.000214054 0.007771822 -0.005379889 0.016177077 0.007178770 -0.005305033 -0.015795646 0.008028321 0.011183255 0.008517244 -0.006444052 0.011148743 -0.008789831 -0.005959202 -0.003655701 -0.000065740 -0.001411584 0.006214133 -0.008618060 -0.003782279 0.006198175 0.008393740 -0.004213670 -0.008346909 -0.005374034 0.004740872 -0.008374746 0.005590905 0.004447875 -0.005238447 0.000099004 0.003748301 -0.002563078 -0.000324836 -0.011997215 0.008291359 -0.010099800 -0.005363130 0.008306840 0.009799921 -0.005911113 -0.012735512 -0.001238408 0.007724650 -0.012744630 0.001650960 0.007639262 -0.002391851 0.000100366 0.003546127 0.001661661 -0.000026107 -0.001104620 -0.034695373 -0.000403331 -0.014538731 0.003425995 -0.001180534 -0.001579524 0.003419822 0.001118513 -0.001655485 -0.004982465 0.001328236 0.002956370 -0.004982229 -0.001193415 0.003026587 -0.005768600 -0.000032121 -0.001308810 -0.001940808 0.000022848 0.001628265 -0.001044753 0.000065659 0.002442251 0.000150711 -0.004572354 -0.000026309 0.000144366 0.004566169 -0.000267888 -0.002349288 -0.003322934 0.001547477 -0.002354868 0.003395246 0.001370058 0.003459314 0.000082016 0.003081765 0.004630097 0.000002921 0.000016942 0.056725891 0.009434700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.734818743442 -905.734883619962 -0.000064876519 -905.734879996837 0.000003623124 -905.734884775472 -0.000004778634 -905.734884851284 -0.000000075812 -905.734884883293 -0.000000032009 -905.734884884660 -0.000000001367 -905.734884884765 -0.000000000105 -905.734884884751 0.000000000014 -905.734884884780 -0.000000000029 -905.734884885 10 9.011665879425e+02 -5.178691238726e+03 1.838312463481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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. (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 -24.267076 -18.772620 -9.985724 -9.981595 -9.924110 -9.923957 -9.921865 -9.917885 -9.917875 -9.917062 -9.917047 -9.916714 -9.916706 -9.915715 -9.915289 -9.915241 -9.915229 -9.914501 -9.914491 -9.914379 -9.910374 -1.094390 -0.941901 -0.816405 -0.788129 -0.777132 -0.734548 -0.708152 -0.687281 -0.682658 -0.682613 -0.657217 -0.619605 -0.583784 -0.566660 -0.552374 -0.536917 -0.527915 -0.522858 -0.486172 -0.476142 -0.455838 -0.453256 -0.438495 -0.422714 -0.416747 -0.404383 -0.401881 -0.396992 -0.393759 -0.384493 -0.384455 -0.380733 -0.378741 -0.360840 -0.339321 -0.335863 -0.330739 -0.329320 -0.327887 -0.313145 -0.309034 -0.305450 -0.299864 -0.285074 -0.264151 -0.251217 -0.236251 -0.234208 -0.224988 -0.216073 -0.202579 -0.076672 -0.063126 -0.046743 -0.042887 -0.031896 -0.008167 0.044464 0.054969 0.069734 0.084308 0.092232 0.097117 0.103784 0.117606 0.120865 0.123715 0.126034 0.127062 0.138378 0.138412 0.145987 0.157197 0.162198 0.166342 0.175735 0.185911 0.195505 0.198094 0.203387 0.216073 0.221018 0.223271 0.240093 0.243367 0.244477 0.257577 0.267100 0.273402 0.273749 0.274864 0.278250 0.292940 0.295230 0.304740 0.315448 0.315599 0.324910 0.332850 0.333928 0.339050 0.345523 0.349126 0.350817 0.357013 0.360749 0.361853 0.366016 0.381762 0.383246 0.385801 0.390300 0.397509 0.397783 0.405397 0.407371 0.416727 0.422393 0.424315 0.429807 0.434835 0.437078 0.442561 0.453742 0.464883 0.465765 0.495382 0.503625 0.517727 0.518511 0.521097 0.528789 0.533722 0.549015 0.555231 0.580556 0.582768 0.589095 0.598105 0.599538 0.616600 0.618414 0.627737 0.640681 0.646226 0.655882 0.684280 0.690196 0.707646 0.744742 0.765189 0.785091 0.801882 0.812721 0.824083 0.852311 0.857397 0.872117 0.900454 0.902430 0.914914 0.929904 0.930400 0.939554 0.947019 0.947924 0.971102 0.983704 0.991561 0.996854 0.997122 1.010012 1.046948 1.078049 1.108400 1.123807 1.149139 1.160800 1.169984 1.179703 1.202651 1.228841 1.256992 1.259042 1.294497 1.296316 1.341804 1.401195 1.426109 1.465167 1.471738 1.487927 1.770756 1.939619 22.246528 22.361755 22.442178 22.509516 22.545141 22.567011 22.574488 22.585250 22.613955 22.640581 22.669797 22.679375 22.698584 22.706101 22.726965 22.753161 22.768552 22.797052 22.805564 41.553689 52.997050 37.168012 29.117407 15.957640 15.957786 15.952820 15.951282 15.954297 15.950891 15.951610 15.954858 15.956005 15.954986 15.955435 15.954284 15.954553 15.955726 15.956130 15.954361 15.954461 15.954525 15.954612 3.673689 2.474617 1.541268 1.554590 1.494510 1.570827 1.647499 1.624074 1.730564 1.635022 1.676899 1.765981 1.493156 1.496226 1.662370 1.535276 1.441321 1.580211 1.252843 1.820098 1.495758 1.178495 1.696385 1.518046 1.599979 1.327241 1.368345 1.356922 1.309179 1.252289 2.007825 1.323522 1.546522 1.287281 1.483218 1.939436 1.393753 1.799973 1.092495 1.473288 1.707789 1.547463 2.045210 1.924567 1.115446 1.567270 1.245789 1.175043 1.778720 1.552058 1.381267 1.486618 1.398607 1.397120 1.575385 1.562889 1.529989 1.683904 2.348450 1.607424 1.560026 1.227702 1.456530 1.527072 1.285053 1.234586 1.080074 1.256209 1.843521 1.270640 1.294934 1.454331 1.535496 1.195210 1.574645 1.538027 1.350172 1.318085 1.698129 1.651069 1.057038 1.268500 1.041160 1.381963 1.468493 1.242333 1.405787 1.656237 1.910763 1.576433 1.402761 1.293901 1.532625 1.522769 1.373989 1.409519 1.347807 1.700070 1.576411 1.471345 1.833186 2.033804 1.907865 1.682836 1.585147 1.764965 1.814114 1.502657 1.810609 1.755833 1.883005 1.623287 1.861439 1.784603 1.835675 2.174588 2.135288 1.603357 1.965572 2.008468 1.810210 1.528822 1.927517 2.206232 2.217490 2.129108 2.054385 1.808115 2.056358 1.662286 2.159561 1.894342 1.716848 1.902207 1.980255 2.149101 1.825100 1.903518 2.503731 3.253211 2.392259 3.316345 2.101600 3.516040 2.150167 2.583895 2.060276 2.802228 2.781538 2.344407 2.397642 2.332852 2.497671 2.350812 2.581526 2.894524 2.400266 2.927046 2.812357 3.323356 2.981931 2.909379 2.908750 2.831266 2.898396 2.954815 3.057777 2.923933 2.864615 2.825609 2.944331 3.019786 3.102446 2.785907 3.176167 2.645710 2.548838 2.814479 2.601354 2.829767 2.690063 2.670597 3.256267 2.962158 2.811705 2.870529 2.861824 3.520963 2.943897 2.926550 2.879467 2.987510 5.159369 6.396546 57.410766 57.404973 57.406867 57.408753 57.406556 57.407896 57.405227 57.401563 57.406001 57.398569 57.404924 57.402914 57.402444 57.408917 57.393444 57.401474 57.378674 57.389579 57.382882 105.844384 135.434795 9.011665879425D+02 PT1865.500S 2018-03-20T17:08:42.000+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 F O C C 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 -0.173810 -0.452109 -0.167480 0.244655 0.244641 0.149425 0.149446 0.422572 -0.420338 -0.420305 -0.411338 -0.411329 -0.343306 -0.375815 -0.231156 -0.231156 -0.238454 -0.238436 -0.398475 -0.389112 0.321404 0.267227 0.267218 0.247370 0.247378 0.356788 0.249011 0.295108 0.233282 0.233274 0.231537 0.231527 0.255451 0.255305 0.00000 -9.92396 -9.92186 -9.91788 -9.91788 -9.91706 -9.91705 -9.91671 -9.91671 -9.91571 -9.91529 -9.91524 -9.91523 -9.91450 -9.91449 -9.91438 -9.91037 -1.09439 -0.94190 -0.81641 -0.78813 -0.77713 -0.73455 -0.70815 -0.68728 -0.68266 -0.68261 -0.65722 -0.61961 -0.58378 -0.56666 -0.55237 -0.53692 -0.52791 -0.52286 -0.48617 -0.47614 -0.45584 -0.45326 -0.43849 -0.42271 -0.41675 -0.40438 -0.40188 -0.39699 -0.39376 -0.38449 -0.38446 -0.38073 -0.37874 -0.36084 -0.33932 -0.33586 -0.33074 -0.32932 -0.32789 -0.31315 -0.30903 -0.30545 -0.29986 -0.28507 -0.26415 -0.25122 -0.23625 -0.23421 -0.22499 -0.21607 -0.20258 -0.07667 -0.06313 -0.04674 -0.04289 -0.03190 -0.00817 0.04446 0.05497 0.06973 0.08431 0.09223 0.09712 0.10378 0.11761 0.12086 0.12372 0.12603 0.12706 0.13838 0.13841 0.14599 0.15720 0.16220 0.16634 0.17573 0.18591 0.19550 0.19809 0.20339 0.21607 0.22102 0.22327 0.24009 0.24337 0.24448 0.25758 0.26710 0.27340 0.27375 0.27486 0.27825 0.29294 0.29523 0.30474 0.31545 0.31560 0.32491 0.33285 0.33393 0.33905 0.34552 0.34913 0.35082 0.35701 0.36075 0.36185 0.36602 0.38176 0.38325 0.38580 0.39030 0.39751 0.39778 0.40540 0.40737 0.41673 0.42239 0.42432 0.42981 0.43484 0.43708 0.44256 0.45374 0.46488 0.46576 0.49538 0.50362 0.51773 0.51851 0.52110 0.52879 0.53372 0.54901 0.55523 0.58056 0.58277 0.58910 0.59810 0.59954 0.61660 0.61841 0.62774 0.64068 0.64623 0.65588 0.68428 0.69020 0.70765 0.74474 0.76519 0.78509 0.80188 0.81272 0.82408 0.85231 0.85740 0.87212 0.90045 0.90243 0.91491 0.92990 0.93040 0.93955 0.94702 0.94792 0.97110 0.98370 0.99156 0.99685 0.99712 1.01001 1.04695 1.07805 1.10840 1.12381 1.14914 1.16080 1.16998 1.17970 1.20265 1.22884 1.25699 1.25904 1.29450 1.29632 1.34180 1.40120 1.42611 1.46517 1.47174 1.48793 1.77076 1.93962 22.24653 22.36175 22.44218 22.50952 22.54514 22.56701 22.57449 22.58525 22.61395 22.64058 22.66980 22.67938 22.69858 22.70610 22.72696 22.75316 22.76855 22.79705 22.80556 41.55369 52.99705 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 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H 1S 2S 34 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02527 0.91699 1.13802 1.39542 1.38310 0.36806 0.51036 0.48011 1.13237 0.85939 0.94577 0.92475 1.09918 1.35574 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0.22742 1.17442 0.81415 0.75552 0.52971 0.86711 0.93863 0.79498 0.03980 0.14474 0.17120 1.17442 0.81415 0.75553 0.52967 0.86712 0.93804 0.79554 0.03968 0.14320 0.17279 1.17443 0.81413 0.75591 0.53255 0.87924 0.92154 0.79791 0.11213 0.04841 0.19637 1.17443 0.81413 0.75591 0.53252 0.87930 0.92219 0.79717 0.11231 0.05364 0.19105 1.17434 0.81413 0.74993 0.54373 0.90751 0.78444 0.94124 0.03685 0.25791 0.15632 1.17434 0.81413 0.74841 0.54892 0.94181 0.78335 0.90672 0.13326 0.25956 0.05011 1.17455 0.81398 0.78135 0.33499 0.70952 0.83632 0.93515 -0.00354 0.19655 -0.08872 0.51385 0.22321 0.51385 0.22326 0.51587 0.24193 0.51587 0.24191 0.48509 0.16035 0.51454 0.23855 0.51031 0.19504 0.51536 0.25418 0.51536 0.25421 0.51560 0.25575 0.51560 0.25576 0.50987 0.23647 0.51004 0.23686 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 F O C C 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 -0.209653 -0.454444 -0.182475 0.236022 0.236193 0.149286 0.148885 0.424209 -0.404256 -0.404147 -0.398161 -0.398011 -0.343664 -0.388279 -0.230252 -0.230128 -0.232615 -0.232645 -0.366406 -0.360629 0.309864 0.262941 0.262893 0.242200 0.242214 0.354559 0.246915 0.294644 0.230462 0.230433 0.228645 0.228644 0.253651 0.253105 0.00000 -1.49281831e+00 -1.34178232e-03 -1.37797733e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7944 -0.0034 -0.0035 3.7944 -124.8042 -109.0857 -117.0861 -0.1479 -8.3558 -0.2694 -7.8122 7.9063 -0.0941 -0.1479 -8.3558 -0.2694 -98.7736 6.8782 -0.6145 -24.4781 2.3599 -10.0870 3.7415 2.4499 0.2589 0.8008 -4797.2599 -2181.9791 -764.0729 -7.2583 -271.3079 -3.7177 11.6695 83.9242 27.1786 -1109.8152 -821.8931 -588.0625 7.4438 -41.8230 3.9208 0 -905.7348849 3.198E-9 7.602E-5 -5.8081732,5.8781427,-0.0699695,-0.1099286,-6.2123113,-0.2002898 C01 [X(C19H13F1O1)] -1.4928183 -0.0013418 -0.001378 @ -0.000115760 -0.000002792 -0.000050931 -0.000207850 -0.000014007 -0.000089379 0.000132228 -0.000011269 0.000363063 0.000137430 -0.000056879 -0.000202099 0.000141445 0.000071275 -0.000207101 -0.000161133 -0.000011570 0.000095149 -0.000161714 0.000015499 0.000092211 0.000025378 -0.000006633 -0.000113025 -0.000029811 0.000075357 -0.000006241 -0.000030194 -0.000076968 -0.000002413 0.000026341 0.000134146 0.000007988 0.000029687 -0.000131815 0.000014772 -0.000036791 -0.000006976 0.000013330 -0.000011450 0.000018833 -0.000014597 -0.000088439 0.000010142 0.000052511 -0.000087103 -0.000006230 0.000051638 0.000071101 -0.000096786 -0.000048757 0.000072985 0.000095573 -0.000055248 0.000101897 0.000003231 0.000073449 0.000128773 -0.000000319 -0.000037220 0.000008381 -0.000000917 0.000036015 0.000012871 0.000008324 0.000001695 0.000014951 -0.000007391 0.000001533 -0.000001510 0.000009018 -0.000007602 -0.000001308 -0.000007023 -0.000007431 0.000098519 0.000002787 0.000033268 -0.000027016 -0.000002949 -0.000017499 -0.000008269 -0.000004764 0.000009524 -0.000001488 -0.000006060 0.000017408 0.000000786 0.000007461 0.000014918 0.000003128 -0.000007668 0.000000424 0.000005207 0.000009433 -0.000001615 -0.000015661 -0.000000324 -0.000015053 -0.000025610 -0.000001737 -0.000002683 263.20110319999986 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,19,20,8,21,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34FOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s1s19s20;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000277377 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H13FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.20110319999986 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,19,20,8,21,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34FOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s1s19s20;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17706.inp" -scrdir="/scratch/" chk=000277377-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 000277377 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 19 16 12 12 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 18.9984033 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 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 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 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| 0.000365 0.000076 0.012495 0.004450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.4773023693 236 556 236 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 34 34 34 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 0 263.20110319999986 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,19,20,8,21,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34FOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s1s19s20;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.338444 0.000000 5.748088 1.482268 0.000000 6.504345 2.500457 1.542229 0.000000 6.502203 2.500224 1.542238 2.387776 0.000000 7.441634 3.486908 2.441825 1.424345 2.359507 0.000000 7.440605 3.486786 2.441876 2.359581 1.424348 1.482001 0.000000 4.212805 2.412765 1.535434 2.569258 2.568996 3.572076 3.572057 0.000000 6.704341 3.214419 2.649402 1.403004 3.769433 2.462353 3.695997 3.270357 0.000000 6.699979 3.213875 2.649360 3.769407 1.402991 3.695930 2.462350 3.269938 5.126161 0.000000 8.441563 4.719045 3.777693 2.459127 3.743911 1.410571 2.633658 4.808272 2.861843 5.029888 0.000000 8.439725 4.718734 3.777764 3.743983 2.459184 2.633676 1.410577 4.808333 5.029940 2.861936 3.337707 0.000000 3.702317 3.750935 2.552226 3.115417 3.118874 3.798123 3.800030 1.418470 3.761946 3.768205 4.865047 4.868600 0.000000 3.708264 2.688180 2.570266 3.688478 3.684183 4.852658 4.850706 1.414743 4.105242 4.096932 6.074387 6.070932 2.445715 0.000000 7.800042 4.512621 3.905429 2.426221 4.752638 2.818535 4.279013 4.582849 1.418621 6.153602 2.463535 5.423514 4.832326 5.492095 0.000000 7.795128 4.511959 3.905352 4.752575 2.426148 4.278909 2.818449 4.582508 6.153554 1.418597 5.423438 2.463558 4.839138 5.483666 6.994333 0.000000 8.591806 5.124317 4.338441 2.809425 4.739901 2.431710 3.867643 5.208239 2.461992 6.111396 1.416360 4.730535 5.294202 6.329211 1.417247 6.685690 0.000000 8.588180 5.123802 4.338468 4.739941 2.809442 3.867636 2.431686 5.208148 6.111434 2.462056 4.730545 1.416384 5.299885 6.322971 6.685767 1.417275 6.103561 0.000000 2.422294 4.867616 3.857469 4.442587 4.444027 5.171799 5.172717 2.459728 4.868481 4.871432 6.149877 6.151842 1.409770 2.835132 5.895150 5.898681 6.457691 6.460788 0.000000 2.423311 4.100233 3.871244 4.866817 4.862685 5.997555 5.995570 2.457401 5.142120 5.133743 7.154745 7.151106 2.830269 1.414306 6.453095 6.444092 7.338954 7.332233 2.465680 0.000000 1.412341 4.969760 4.335777 5.136509 5.134691 6.094378 6.093554 2.800466 5.432431 5.428826 7.153668 7.152268 2.415667 2.419228 6.598042 6.594165 7.363302 7.360519 1.406370 1.403106 0.000000 6.256265 3.175506 2.924925 2.174998 4.311122 3.456144 4.532609 3.199774 1.095139 5.562708 3.956970 5.918217 3.846834 3.671222 2.191831 6.737078 3.457904 6.882829 4.751274 4.610216 5.049242 0.000000 6.251151 3.174992 2.925032 4.311222 2.175097 4.532635 3.456212 3.199483 5.562852 1.095139 5.918244 3.957064 3.853953 3.660881 6.737255 2.191735 6.882896 3.457908 4.754886 4.599817 5.045039 5.802626 0.000000 9.258362 5.588462 4.629189 3.459192 4.282523 2.188016 2.956940 5.679682 3.957519 5.417225 1.095701 3.179689 5.629092 6.997399 3.455006 5.532467 2.183696 4.589341 6.899372 8.065798 7.990767 5.052647 6.404677 0.000000 9.257190 5.588091 4.629164 4.282468 3.459187 2.956847 2.187945 5.679753 5.417122 3.957610 3.179564 1.095698 5.631687 6.995006 5.532371 3.455109 4.589177 2.183835 6.900953 8.063278 7.989901 6.404521 5.052740 2.669338 0.000000 7.310692 0.990948 2.019139 2.640752 2.640175 3.358317 3.357970 3.277662 3.375496 3.374336 4.484827 4.484063 4.521544 3.678194 4.487205 4.485814 4.943875 4.942698 5.732584 5.090894 5.930422 3.519235 3.518040 5.276679 5.275926 0.000000 4.586134 4.162172 2.746889 2.933383 2.941458 3.224449 3.229183 2.181665 3.701964 3.715845 4.162450 4.170959 1.095713 3.439378 4.536510 4.552152 4.726405 4.739798 2.167995 3.925981 3.410207 4.075275 4.089720 4.804219 4.810301 4.758657 0.000000 4.600146 2.257069 2.760240 3.925723 3.919494 5.142071 5.139159 2.165253 4.288679 4.276347 6.374433 6.369133 3.430275 1.092210 5.704268 5.691599 6.597454 6.587979 3.927241 2.181931 3.417021 3.766346 3.750594 7.317480 7.313729 3.203674 4.334658 0.000000 8.210873 5.284679 4.818407 3.421580 5.791168 3.914039 5.373000 5.346722 2.181677 7.185121 3.450927 6.513403 5.584758 6.095274 1.095565 8.071309 2.178450 7.781265 6.500583 6.949100 7.102733 2.525094 7.708935 4.352525 6.583976 5.285386 5.373830 6.271854 0.000000 8.204751 5.283977 4.818343 5.791114 3.421524 5.372902 3.913957 5.346344 7.185086 2.181658 6.513332 3.450926 5.592447 6.085358 8.071319 1.095569 7.781194 2.178426 6.504745 6.938172 7.098013 7.708767 2.524956 6.584075 4.352626 5.283887 5.391069 6.256815 9.142522 0.000000 9.503302 6.191598 5.433371 3.905158 5.773686 3.426717 4.792408 6.276501 3.449899 7.122365 2.178146 5.479458 6.280412 7.390163 2.177245 7.597111 1.095801 6.886945 7.383580 8.357414 8.324517 4.358067 7.933672 2.510493 5.149761 5.961830 5.655447 7.663295 2.499564 8.688732 0.000000 9.499266 6.191048 5.433397 5.773736 3.905174 4.792424 3.426700 6.276419 7.122410 3.449957 5.479503 2.178162 6.286391 7.383536 7.597198 2.177295 6.886969 1.095800 7.386979 8.350102 8.321489 7.933615 4.358041 5.149965 2.510691 5.960590 5.669383 7.653164 8.688815 2.499552 7.574168 0.000000 2.644433 5.870432 4.744048 5.156040 5.158967 5.703667 5.705474 3.460404 5.550850 5.556850 6.540660 6.544485 2.192937 3.928691 6.406597 6.413939 6.850090 6.856403 1.093799 3.447206 2.171495 5.522631 5.529637 7.192432 7.195453 6.691941 2.522598 5.020866 6.981228 6.990000 7.688207 7.695238 0.000000 2.647570 4.728101 4.763073 5.789728 5.784247 6.981291 6.978554 3.457132 5.968360 5.956939 8.140968 8.135769 3.924019 2.195058 7.290378 7.277709 8.263805 8.254221 3.447951 1.093977 2.168802 5.307774 5.293397 9.077956 9.074272 5.706212 5.019701 2.541687 7.702985 7.687315 9.276252 9.265664 4.335196 0.000000 C19H13FO 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 0 263.20110319999986 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,13,14,19,20,8,21,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:34FOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s1s19s20;s9;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4373210 0.2437397 0.1886542 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= 11628 NPrTT= 60511 LenC2= 10468 LenP2D= 34504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.10D-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= 234 234 234 234 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -905.476174165399 -905.552066475714 -0.075892310315 -905.700687894799 -0.148621419085 -905.723085274848 -0.022397380049 -905.732896678396 -0.009811403548 -905.734807236670 -0.001910558274 -905.734877036247 -0.000069799577 -905.734887614001 -0.000010577754 -905.734882221371 0.000005392630 -905.734881974329 0.000000247043 -905.734882600665 -0.000000626337 -905.734882794631 -0.000000193965 -905.734882820883 -0.000000026253 -905.734882821775 -0.000000000892 -905.734882822019 -0.000000000244 -905.734882822003 0.000000000016 -905.734882822 16 9.011666074726e+02 -5.178691267061e+03 1.838312474398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728613. 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.66D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 9.50D+01 2.14D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.39D-01 7.51D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.49D-04 2.19D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.42D-07 3.35D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.17D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.74D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.808 -0.126 232.828 -30.549 0.052 147.590 438.746 -0.348 448.697 -95.268 0.210 311.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4256.400S 2018-03-20T17:26:43.000+01:00 -24.26708 -18.77262 -9.98572 -9.98159 -9.92411 -9.92396 -9.92186 -9.91788 -9.91788 -9.91706 -9.91705 -9.91671 -9.91670 -9.91571 -9.91529 -9.91524 -9.91523 -9.91450 -9.91449 -9.91438 -9.91037 -1.09439 -0.94190 -0.81641 -0.78813 -0.77713 -0.73455 -0.70815 -0.68728 -0.68266 -0.68261 -0.65722 -0.61960 -0.58378 -0.56666 -0.55237 -0.53692 -0.52791 -0.52286 -0.48617 -0.47614 -0.45584 -0.45326 -0.43849 -0.42271 -0.41675 -0.40438 -0.40188 -0.39699 -0.39376 -0.38449 -0.38446 -0.38073 -0.37874 -0.36084 -0.33932 -0.33586 -0.33074 -0.32932 -0.32789 -0.31314 -0.30903 -0.30545 -0.29986 -0.28507 -0.26415 -0.25122 -0.23625 -0.23421 -0.22499 -0.21607 -0.20258 -0.07667 -0.06313 -0.04674 -0.04289 -0.03190 -0.00817 0.04446 0.05497 0.06973 0.08431 0.09223 0.09712 0.10378 0.11761 0.12087 0.12371 0.12603 0.12706 0.13838 0.13841 0.14599 0.15720 0.16220 0.16634 0.17573 0.18591 0.19551 0.19809 0.20339 0.21607 0.22102 0.22327 0.24009 0.24337 0.24448 0.25758 0.26710 0.27340 0.27375 0.27487 0.27825 0.29294 0.29523 0.30474 0.31545 0.31560 0.32491 0.33285 0.33393 0.33905 0.34552 0.34913 0.35082 0.35702 0.36075 0.36185 0.36602 0.38176 0.38325 0.38580 0.39030 0.39751 0.39779 0.40539 0.40737 0.41673 0.42239 0.42432 0.42981 0.43483 0.43708 0.44256 0.45374 0.46488 0.46577 0.49538 0.50362 0.51773 0.51851 0.52110 0.52879 0.53372 0.54901 0.55523 0.58056 0.58276 0.58910 0.59811 0.59954 0.61660 0.61841 0.62774 0.64068 0.64623 0.65588 0.68428 0.69020 0.70764 0.74474 0.76519 0.78509 0.80188 0.81272 0.82408 0.85231 0.85739 0.87212 0.90045 0.90243 0.91491 0.92990 0.93040 0.93956 0.94702 0.94793 0.97110 0.98370 0.99156 0.99685 0.99712 1.01001 1.04695 1.07805 1.10840 1.12381 1.14914 1.16080 1.16999 1.17971 1.20265 1.22884 1.25699 1.25905 1.29450 1.29632 1.34181 1.40120 1.42611 1.46517 1.47174 1.48793 1.77076 1.93962 22.24653 22.36175 22.44218 22.50952 22.54514 22.56701 22.57449 22.58525 22.61396 22.64058 22.66980 22.67938 22.69858 22.70610 22.72696 22.75316 22.76855 22.79705 22.80556 41.55369 52.99705 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 F O C C 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 -0.209652 -0.454444 -0.182477 0.236000 0.236231 0.149302 0.148874 0.424215 -0.404244 -0.404165 -0.398160 -0.398010 -0.343669 -0.388287 -0.230251 -0.230131 -0.232612 -0.232651 -0.366407 -0.360633 0.309865 0.262934 0.262896 0.242201 0.242209 0.354560 0.246918 0.294645 0.230459 0.230436 0.228642 0.228647 0.253652 0.253106 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 21 F O C C C C C C C C C C C C C C C C C C C -0.209652 -0.099884 -0.182477 0.236000 0.236231 0.149302 0.148874 0.424215 -0.141310 -0.141269 -0.155959 -0.155801 -0.096751 -0.093642 0.000207 0.000305 -0.003970 -0.004004 -0.112755 -0.107526 0.309865 0.00000 1.49280585e+00 1.42208225e-03 4.29056570e-03 2.33807797e+02 -1.25602198e-01 2.32828488e+02 -3.05486813e+01 5.20050111e-02 1.47590071e+02 -12.7876 -8.4590 -8.2946 -0.0008 -0.0006 -0.0003 3.9069 43.1739 44.6601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2309 43.1645 44.6551 90.6575 122.4673 157.1581 179.3033 199.6973 208.0989 270.6953 300.3699 320.8184 334.0704 351.5887 379.6813 408.9304 410.1121 414.7667 434.5382 474.2822 506.7010 521.7727 566.5762 567.9960 581.3680 615.2858 626.9727 634.4480 682.5445 722.1803 733.1625 747.9512 758.9495 767.6128 789.5470 791.5382 819.1917 832.1366 876.9995 883.0798 898.1775 901.6686 952.3994 953.7621 954.3775 975.2971 985.0040 988.5234 990.5155 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