Gaussian 09 GINC-KIMIK2034 CBGUSER 000060028 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19472.inp" -scrdir="/scratch/" chk=000060028.chk nprocshared=4 mem=7GB #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 000060028 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 6 31 4 5 10 13 34 35 8 9 18 6 16 17 7 19 11 12 20 21 22 23 24 25 26 27 28 13 29 14 30 15 15 32 33 1.427 0.9724 1.4624 1.4624 1.4624 1.4105 1.0114 1.0113 1.5261 1.5255 1.0989 1.5336 1.0982 1.0948 1.5129 1.0936 1.3841 1.3843 1.0965 1.0961 1.0946 1.0947 1.0966 1.0962 1.094 1.0929 1.0963 1.3949 1.0871 1.3946 1.086 1.395 1.3949 1.0862 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 13 13 34 2 2 2 8 8 9 2 2 2 6 6 16 1 1 1 5 5 7 6 6 11 4 4 4 20 20 21 4 4 4 23 23 24 2 2 2 26 26 27 7 7 13 7 7 14 3 3 11 12 12 15 13 13 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 5 10 10 34 35 35 8 9 18 9 18 18 6 16 17 16 17 17 5 7 19 7 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 11 15 15 15 32 32 14 33 33 107.4153 110.458 110.4585 110.4574 120.0407 120.0406 119.9186 110.2872 109.441 110.7927 111.0518 107.5933 107.6327 110.8377 111.3798 110.6458 110.4767 105.7117 107.5914 110.2806 108.2082 106.9157 111.4852 113.276 106.4142 119.2422 119.2023 121.5554 110.4061 111.9025 112.5983 107.0084 105.6357 108.9541 112.6775 110.3617 111.989 105.5455 108.9788 106.9349 112.5384 112.6588 112.3061 102.0236 108.3431 108.3836 119.2218 120.6266 120.1514 119.2287 122.12 118.6453 120.0271 119.9808 119.9921 119.997 120.0147 119.988 120.0051 120.702 119.293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 5 5 5 10 10 10 4 4 4 10 10 10 4 4 4 5 5 5 34 34 35 35 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 2 2 2 16 16 16 17 17 17 1 1 5 5 19 19 6 6 12 12 6 6 11 11 7 7 29 29 7 7 30 30 3 3 11 11 12 12 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 7 19 8 9 18 8 9 18 6 16 17 6 16 17 26 27 28 26 27 28 11 15 11 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 7 19 1 7 19 1 7 19 11 12 11 12 11 12 13 29 13 29 14 30 14 30 3 15 3 15 15 32 15 32 14 33 14 33 13 33 13 33 56.6193 178.8008 -66.9337 -57.5029 -179.9552 61.5138 179.9956 57.5433 -60.9877 176.2974 -60.2684 59.3581 -61.2004 62.2338 -178.1397 -60.4033 -175.0898 62.1813 177.0948 62.4083 -60.3206 0.0574 -179.9482 179.9603 -0.0453 -167.0046 -47.9301 75.1995 -45.504 73.5705 -163.2999 72.048 -168.8775 -45.7479 -75.1177 167.1788 48.1702 162.8876 45.1841 -73.8245 45.3596 -72.3439 168.6476 -59.7811 179.9904 59.9966 176.2668 56.0383 -63.9555 60.1514 -60.0771 179.9291 146.3674 -33.6629 -92.1921 87.7776 31.7714 -148.2588 179.973 0.1588 0.004 -179.8102 -179.9725 -0.8769 -0.0035 179.0921 179.9837 -0.0107 -0.2012 179.8044 0.0096 179.7946 -179.1176 0.6674 -179.9775 0.0519 0.0169 -179.9538 -0.0164 179.9547 -179.8014 0.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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= 8515 NPrTT= 42570 LenC2= 7741 LenP2D= 25410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.69D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00265 0.00320 0.00457 0.00649 0.00804 0.00915 0.01551 0.01555 0.01631 0.01973 0.02154 0.02157 0.02158 0.02181 0.02214 0.02236 0.02256 0.02270 0.02652 0.04350 0.04983 0.05173 0.05283 0.05395 0.05499 0.05733 0.05779 0.05788 0.06065 0.06158 0.07120 0.07478 0.07952 0.09107 0.12843 0.14745 0.15184 0.15750 0.15989 0.15993 0.15996 0.15999 0.16000 0.16001 0.16001 0.16032 0.16047 0.16059 0.16135 0.16230 0.16530 0.17435 0.18425 0.20421 0.20893 0.22014 0.23275 0.23493 0.23935 0.24896 0.25012 0.25488 0.28131 0.30231 0.30574 0.31482 0.33526 0.33723 0.33886 0.34037 0.34070 0.34100 0.34119 0.34208 0.34266 0.34404 0.34442 0.34578 0.35027 0.35142 0.35221 0.35267 0.35367 0.35742 0.38216 0.38964 0.42078 0.42435 0.43131 0.43327 0.45104 0.45747 0.45759 0.46391 0.46969 0.47987 0.49179 0.51595 RFO step: Lambda=-2.99277958D-08. 1 2 0.00121475 0.00000057 0.00000037 0.00000003 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 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 2.75610 1.91512 2.84706 2.81894 2.80450 2.64472 1.91848 1.91851 2.92314 2.91783 2.11414 2.96468 2.10229 2.08179 2.87557 2.10624 2.67058 2.67612 2.08883 2.08870 2.08441 2.08536 2.08726 2.09006 2.08078 2.08610 2.10870 2.69042 2.07755 2.67029 2.06562 2.69245 2.66451 2.07230 2.07384 1.78344 1.98626 2.01664 1.93148 2.11009 2.10617 2.06541 1.92439 1.95035 1.90675 1.90314 1.89608 1.88192 1.90342 1.96206 1.90733 1.92650 1.88232 1.88040 1.86846 1.94312 1.91619 1.93678 1.89688 1.90176 2.08204 2.10558 2.09466 1.91708 1.91947 1.97192 1.89451 1.87892 1.87987 1.96843 1.90529 1.92997 1.87646 1.89743 1.88370 1.93641 1.89655 1.97033 1.87541 1.89730 1.88482 2.11055 2.09108 2.08147 2.08020 2.07510 2.12726 2.10571 2.10534 2.07213 2.11596 2.08906 2.07815 2.09280 2.08995 2.10037 0.50487 2.62448 -1.55124 -1.20365 2.95995 0.87890 2.81639 0.69680 -1.38425 2.48174 -1.65892 0.42798 -1.49629 0.64623 2.73313 -1.08909 3.13594 1.04554 2.90465 0.84649 -1.24391 -0.02710 3.11003 -3.10849 0.02864 3.07081 -1.12836 0.97266 -1.06496 1.01906 3.12008 0.98178 3.06579 -1.11636 -1.16132 3.03723 0.96739 2.99003 0.90540 -1.16444 0.93435 -1.15028 3.06306 -0.71602 -2.83962 1.35268 -2.87970 1.27988 -0.81100 1.35347 -0.77014 -2.86102 2.74702 -0.44038 -1.45686 1.63892 0.63110 -2.55630 3.08548 -0.07048 -0.01060 3.11663 -3.08980 0.08877 0.00565 -3.09896 -3.14079 0.00517 0.01509 -3.12213 0.00464 -3.12983 3.10811 -0.02636 -3.13216 -0.00340 0.00506 3.13382 -0.01004 -3.13872 3.12447 -0.00421 -0.00006 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 0.00003 0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00007 -0.00006 0.00011 0.00000 -0.00001 0.00001 0.00009 0.00002 -0.00003 -0.00004 -0.00007 0.00001 0.00004 0.00005 -0.00010 0.00004 -0.00004 0.00001 0.00001 -0.00007 0.00009 0.00009 -0.00014 0.00002 0.00003 -0.00002 0.00000 -0.00008 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00006 0.00006 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00007 0.00019 0.00016 0.00015 0.00016 0.00013 0.00012 0.00022 0.00033 0.00030 0.00017 0.00028 0.00026 -0.00020 -0.00026 -0.00023 -0.00016 -0.00021 -0.00019 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00007 0.00007 0.00009 0.00003 0.00003 0.00005 0.00055 0.00052 0.00053 0.00044 0.00041 0.00042 0.00054 0.00050 0.00052 0.00002 0.00004 0.00005 -0.00010 -0.00007 -0.00006 -0.00010 -0.00008 -0.00007 0.00002 0.00002 0.00005 0.00006 -0.00005 -0.00005 0.00004 0.00005 0.00004 0.00005 -0.00007 -0.00001 -0.00007 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00005 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00007 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00009 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00007 0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00005 0.00005 -0.00003 -0.00003 -0.00006 0.00002 0.00004 -0.00004 0.00005 -0.00009 -0.00004 0.00016 -0.00004 -0.00004 0.00004 0.00000 0.00006 -0.00004 -0.00001 -0.00005 0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00005 0.00004 -0.00003 0.00009 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00005 0.00002 0.00000 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-0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00008 -0.00006 0.00018 0.00003 0.00002 -0.00002 0.00009 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00009 0.00002 -0.00013 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00006 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00006 -0.00004 -0.00003 0.00003 -0.00006 0.00005 -0.00006 0.00009 0.00001 0.00008 -0.00006 -0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00007 -0.00003 -0.00008 0.00007 0.00000 0.00006 -0.00005 -0.00011 -0.00005 0.00107 0.00113 0.00112 0.00107 0.00113 0.00112 0.00061 0.00049 0.00049 0.00061 0.00049 0.00050 0.00023 0.00020 -0.00017 -0.00020 0.00024 0.00019 0.00021 0.00031 0.00026 0.00028 0.00025 0.00020 0.00022 0.00079 0.00075 0.00073 0.00067 0.00063 0.00061 0.00073 0.00069 0.00067 -0.00019 -0.00018 -0.00019 -0.00027 -0.00026 -0.00027 -0.00030 -0.00030 -0.00031 0.00055 0.00064 0.00055 0.00063 0.00058 0.00067 0.00007 0.00006 -0.00002 -0.00003 -0.00007 -0.00008 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00005 0.00002 0.00006 2.75596 1.91502 2.84711 2.81893 2.80445 2.64469 1.91848 1.91851 2.92325 2.91784 2.11414 2.96467 2.10230 2.08181 2.87555 2.10628 2.67058 2.67612 2.08883 2.08870 2.08443 2.08535 2.08726 2.09007 2.08077 2.08609 2.10874 2.69040 2.07755 2.67029 2.06561 2.69248 2.66448 2.07231 2.07384 1.78342 1.98618 2.01657 1.93165 2.11012 2.10618 2.06539 1.92448 1.95036 1.90672 1.90314 1.89604 1.88189 1.90351 1.96208 1.90720 1.92648 1.88230 1.88045 1.86844 1.94311 1.91619 1.93684 1.89689 1.90173 2.08203 2.10560 2.09465 1.91705 1.91945 1.97192 1.89450 1.87896 1.87990 1.96849 1.90525 1.92994 1.87649 1.89737 1.88375 1.93635 1.89665 1.97033 1.87549 1.89724 1.88476 2.11058 2.09107 2.08145 2.08019 2.07508 2.12730 2.10574 2.10534 2.07210 2.11597 2.08903 2.07816 2.09281 2.08991 2.10040 0.50480 2.62445 -1.55131 -1.20358 2.95995 0.87897 2.81634 0.69669 -1.38430 2.48282 -1.65779 0.42910 -1.49521 0.64736 2.73425 -1.08848 3.13642 1.04603 2.90526 0.84698 -1.24341 -0.02687 3.11023 -3.10866 0.02844 3.07105 -1.12817 0.97288 -1.06465 1.01932 3.12036 0.98203 3.06600 -1.11614 -1.16053 3.03798 0.96813 2.99070 0.90603 -1.16383 0.93508 -1.14959 3.06373 -0.71621 -2.83981 1.35249 -2.87996 1.27962 -0.81127 1.35316 -0.77044 -2.86133 2.74757 -0.43974 -1.45632 1.63956 0.63168 -2.55563 3.08555 -0.07042 -0.01061 3.11660 -3.08987 0.08869 0.00567 -3.09895 -3.14081 0.00519 0.01508 -3.12210 0.00463 -3.12985 3.10810 -0.02638 -3.13214 -0.00342 0.00505 3.13376 -0.01003 -3.13867 3.12449 -0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.004716 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.571948e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 6 31 4 5 10 13 34 35 8 9 18 6 16 17 7 19 11 12 20 21 22 23 24 25 26 27 28 13 29 14 30 15 15 32 33 1.4585 1.0134 1.5066 1.4917 1.4841 1.3995 1.0152 1.0152 1.5469 1.544 1.1188 1.5688 1.1125 1.1016 1.5217 1.1146 1.4132 1.4161 1.1054 1.1053 1.103 1.1035 1.1045 1.106 1.1011 1.1039 1.1159 1.4237 1.0994 1.4131 1.0931 1.4248 1.41 1.0966 1.0974 -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 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 6 4 4 5 13 13 34 2 2 2 8 8 9 2 2 2 6 6 16 1 1 1 5 5 7 6 6 11 4 4 4 20 20 21 4 4 4 23 23 24 2 2 2 26 26 27 7 7 13 7 7 14 3 3 11 12 12 15 13 13 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 31 5 10 10 34 35 35 8 9 18 9 18 18 6 16 17 16 17 17 5 7 19 7 19 19 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 30 11 15 15 15 32 32 14 33 33 102.1838 113.8043 115.5448 110.6654 120.8992 120.6744 118.3393 110.2595 111.7468 109.2488 109.0418 108.6371 107.8262 109.0579 112.4177 109.2821 110.3806 107.8488 107.739 107.055 111.3328 109.7898 110.9693 108.683 108.9628 119.2921 120.6408 120.0151 109.8404 109.9775 112.9827 108.5475 107.6544 107.7086 112.7827 109.165 110.5792 107.5135 108.7145 107.9279 110.948 108.6645 112.8915 107.4532 108.707 107.9921 120.9259 119.8098 119.2593 119.1869 118.8946 121.8833 120.6486 120.6268 118.7241 121.2355 119.6941 119.0692 119.9086 119.7452 120.3421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 31 31 31 5 5 5 10 10 10 4 4 4 10 10 10 4 4 4 5 5 5 34 34 35 35 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 2 2 2 16 16 16 17 17 17 1 1 5 5 19 19 6 6 12 12 6 6 11 11 7 7 29 29 7 7 30 30 3 3 11 11 12 12 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 7 19 8 9 18 8 9 18 6 16 17 6 16 17 26 27 28 26 27 28 11 15 11 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 7 19 1 7 19 1 7 19 11 12 11 12 11 12 13 29 13 29 14 30 14 30 3 15 3 15 15 32 15 32 14 33 14 33 13 33 13 28.927 150.3717 -88.8793 -68.9639 169.5926 50.3575 161.3671 39.9237 -79.3115 142.1933 -95.0493 24.5214 -85.731 37.0264 156.5971 -62.4003 179.676 59.905 166.4239 48.5002 -71.2707 -1.5526 178.1918 -178.1035 1.6409 175.9443 -64.6505 55.7296 -61.0176 58.3876 178.7677 56.2519 175.6571 -63.9628 -66.5388 174.0206 55.4275 171.3163 51.8757 -66.7174 53.5342 -65.9063 175.5005 -41.0248 -162.6985 77.5028 -164.9946 73.3317 -46.467 77.5479 -44.1258 -163.9245 157.3929 -25.2317 -83.472 93.9034 36.1596 -146.465 176.785 -4.038 -0.6071 178.5699 -177.0326 5.086 0.3238 -177.5576 -179.9543 0.2965 0.8644 -178.8849 0.2661 -179.3258 178.0816 -1.5103 -179.4594 -0.1949 0.2899 179.5544 -0.5754 -179.8355 179.0189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883175 0.000000 5.970285 6.929205 0.000000 4.204149 1.462444 7.831025 0.000000 2.430108 1.462386 5.633560 2.402567 0.000000 1.426985 2.467018 4.929601 3.767934 1.533628 0.000000 2.382074 3.807777 3.689012 4.919721 2.518023 1.512885 0.000000 4.462128 2.452594 8.167101 1.526057 2.842947 4.229252 5.128008 0.000000 5.110200 2.439463 9.179108 1.525499 3.747745 4.904806 6.219109 2.515649 0.000000 3.463957 1.462441 6.977263 2.402620 2.402555 2.895743 4.280382 3.756671 2.826359 0.000000 3.600661 4.618155 2.429843 5.664210 3.345642 2.500058 1.384076 6.045967 6.972284 4.782339 0.000000 2.740391 4.589243 4.200176 5.579934 3.305320 2.499706 1.384261 5.424232 6.904728 5.340968 2.416017 0.000000 4.718027 5.918069 1.410457 6.873633 4.561800 3.781751 2.397167 7.088253 8.248050 6.162258 1.394887 2.789719 0.000000 4.099110 5.895302 3.705199 6.804123 4.532104 3.781321 2.397152 6.565723 8.190777 6.604991 2.789806 1.394587 2.416160 0.000000 4.917135 6.460338 2.429352 7.372347 5.047993 4.280786 2.767901 7.315644 8.790141 6.953433 2.415995 2.415726 1.394975 1.394895 0.000000 3.379108 2.124999 5.167630 2.677463 1.098226 2.176355 2.744541 3.227791 4.085686 2.693142 3.137729 3.686773 4.285178 4.701945 4.949049 0.000000 2.627265 2.113364 5.924414 2.657769 1.094844 2.111890 2.701266 2.456311 4.067049 3.361666 3.725991 3.019555 4.736712 4.203478 4.932355 1.769624 0.000000 4.853960 2.118337 7.567979 1.098913 2.678994 4.117343 5.099243 2.133128 2.133158 2.674805 5.605232 5.877356 6.760203 6.987297 7.375664 2.483325 3.041474 0.000000 2.034804 2.772029 4.880349 4.149655 2.207610 1.093618 2.102352 4.922131 5.107201 2.608088 2.577804 3.309534 3.944627 4.457198 4.708572 2.585050 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AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671037 0.000000 6.155595 7.022517 0.000000 3.756878 1.506601 8.012461 0.000000 2.435266 1.491719 5.578617 2.511822 0.000000 1.458464 2.492947 4.984924 3.761873 1.568839 0.000000 2.461168 3.820340 3.746716 4.873369 2.546653 1.521684 0.000000 3.679954 2.505315 8.210565 1.546860 3.088547 4.036504 4.880985 0.000000 4.763655 2.525416 9.427538 1.544050 3.867342 4.972019 6.243098 2.517013 0.000000 3.551679 1.484076 7.439166 2.529951 2.447502 3.195289 4.612480 3.843892 2.880159 0.000000 3.739517 4.698518 2.452973 5.796031 3.309490 2.533171 1.413209 6.012703 7.168756 5.214986 0.000000 2.833818 4.570841 4.252835 5.357037 3.426494 2.552940 1.416141 4.940171 6.758291 5.624486 2.450476 0.000000 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0.000000 4.770647 3.461546 9.032947 2.185234 4.048772 5.101763 5.855584 1.105362 2.761367 4.683749 6.941667 5.821080 7.866925 6.884391 7.828657 4.773717 3.491550 2.485262 5.949558 0.000000 3.401081 2.793449 8.643717 2.186942 3.551707 4.141912 5.080179 1.105294 2.741586 4.052427 6.340142 5.048070 7.383853 6.291973 7.349734 4.535310 3.281360 3.099437 4.942212 1.794646 0.000000 3.389794 2.767425 7.376028 2.223024 2.779736 3.609037 4.148796 1.103023 3.504557 4.231738 5.280794 4.043605 6.154681 5.115725 6.070868 3.648448 2.019865 2.581167 4.596114 1.782698 1.783261 0.000000 5.344318 2.873762 9.625627 2.218441 4.193212 5.351240 6.673122 3.499337 1.103525 2.677637 7.438849 7.369999 8.721050 8.648880 9.257529 4.435039 4.566457 2.497071 5.538920 3.741298 3.799851 4.392216 0.000000 5.591085 3.467910 10.171768 2.173441 4.674719 5.849460 7.013889 2.675341 1.104532 3.954006 7.968575 7.389025 9.131915 8.617509 9.413236 5.162281 4.656872 2.524724 6.333342 2.455411 2.969496 3.720212 1.780829 0.000000 4.516749 2.755201 9.757035 2.192692 4.202419 5.005721 6.362680 2.820403 1.106013 3.044862 7.394870 6.826450 8.673487 8.178708 9.010327 4.846590 4.493183 3.095513 5.331351 3.205414 2.590522 3.827925 1.795618 1.787552 0.000000 4.047362 2.140879 8.479523 2.828045 3.402347 4.022287 5.508534 4.097662 2.585380 1.101100 6.208796 6.429171 7.607731 7.772996 8.293065 3.664480 4.232831 3.433423 3.846158 4.850674 4.107666 4.707803 2.279203 3.670806 2.473076 0.000000 3.308312 2.114169 6.890063 3.459799 2.587461 2.816807 4.217502 4.600101 3.926905 1.103917 4.693678 5.365459 6.112241 6.625709 6.950112 2.635134 3.659076 3.889544 2.306339 5.543924 4.705748 4.818214 3.752654 5.013877 3.937102 1.777692 0.000000 4.475984 2.176240 7.513193 2.845487 2.838908 3.857902 5.111693 4.322854 3.155992 1.115876 5.493005 6.198638 6.822165 7.388467 7.665607 2.555557 3.670102 2.848762 3.671574 5.012835 4.752606 4.689536 2.656420 4.112560 3.620783 1.801597 1.795774 0.000000 4.089232 4.642319 2.685726 5.845577 3.353258 2.731023 2.179574 6.333816 7.113782 4.847791 1.099389 3.445468 2.183034 3.911428 3.446384 2.954946 3.814571 5.834603 2.472105 7.277171 6.694858 5.742196 7.222375 7.984718 7.369045 5.860705 4.218791 5.001810 0.000000 2.459805 4.399591 5.345202 5.043839 3.545664 2.744359 2.167078 4.390934 6.355361 5.587599 3.432548 1.093081 3.945804 2.196182 3.458133 4.365498 3.163737 5.499513 3.700581 5.256188 4.323866 3.540169 7.088800 6.923218 6.313317 6.253790 5.440494 6.285594 4.335975 0.000000 1.013438 1.942210 6.890504 2.946648 2.275411 1.943723 3.222754 3.004797 3.800923 2.876457 4.442313 3.656783 5.681517 5.069582 5.929329 3.292863 2.713908 3.824165 2.498371 4.097999 2.669211 3.000301 4.404817 4.650297 3.505756 3.226150 2.880330 3.866124 4.658878 3.210514 0.000000 4.877140 6.622639 4.616472 7.189598 5.459116 4.725658 3.434721 6.496220 8.624072 7.758633 3.908725 2.175894 3.442491 1.096616 2.166373 5.948903 4.916397 7.385237 5.515680 7.179416 6.615341 5.469261 9.319002 9.106825 8.722344 8.563284 7.534611 8.276651 5.007892 2.533878 5.689237 0.000000 6.162224 7.561430 2.694008 8.313546 6.146561 5.452855 3.932399 7.999768 9.815938 8.413903 3.447730 3.452525 2.187667 2.180777 1.097430 6.201218 5.792309 8.279697 5.919903 8.721400 8.321266 6.984089 10.294877 10.402012 10.062879 9.379982 8.028110 8.703290 4.355933 4.366073 7.003460 2.497213 0.000000 6.364983 6.999144 1.015215 8.058189 5.612805 5.087598 4.075907 8.442696 9.402132 7.217058 2.670311 4.851341 2.109171 4.558338 3.376701 5.082168 5.813445 7.865364 4.912813 9.286333 8.898893 7.699086 9.485352 10.197131 9.751601 8.258740 6.609583 7.200724 2.468748 5.925407 7.030397 5.509667 3.706042 0.000000 6.999757 7.952936 1.015230 8.884725 6.490456 5.897725 4.569875 8.991879 10.331013 8.426967 3.374476 4.851556 2.106912 4.067031 2.666914 6.142555 6.435023 8.700850 5.974410 9.773048 9.432543 8.100443 10.561051 11.036347 10.672304 9.469514 7.896019 8.494891 3.697507 5.932753 7.768841 4.774579 2.474342 1.743520 0.000000 1.2748113 0.2618549 0.2429237 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= 186 186 186 186 186 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 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= 8515 NPrTT= 42570 LenC2= 7730 LenP2D= 25333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.39D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.746378556059 -652.852284640400 -0.105906084341 -653.075801118817 -0.223516478417 -653.085213550230 -0.009412431413 -653.092590699187 -0.007377148958 -653.093446620375 -0.000855921188 -653.093467638954 -0.000021018579 -653.093470508715 -0.000002869761 -653.093633625750 -0.000163117036 -653.093633748679 -0.000000122929 -653.093633935536 -0.000000186857 -653.093634095672 -0.000000160137 -653.093634102021 -0.000000006349 -653.093634102120 -0.000000000099 -653.093634102165 -0.000000000045 -653.093634102152 0.000000000013 -653.093634102 16 6.507307330696e+02 -3.547261219621e+03 1.230337853794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24810227e-01 -1.26525710e+00 -6.99901090e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007974599 0.021146062 0.012323267 0.002454694 -0.000599580 0.010327527 -0.006081433 0.008156631 0.002201283 -0.014581451 0.013186325 0.003073287 0.010864693 0.003229823 0.008956292 0.014522111 -0.007347412 -0.006949579 -0.025486669 -0.002604417 0.009573114 -0.004569674 0.006599202 -0.008939167 -0.013298223 -0.000164039 -0.005260588 -0.004477328 -0.006015374 0.016392749 -0.003146695 -0.008892055 -0.000308491 0.001786822 0.024386336 -0.003992088 0.021267286 -0.029084118 -0.009358540 0.004691576 0.003554821 -0.001947646 0.011900603 0.014592613 -0.003737129 0.005293380 -0.009860443 -0.008576482 -0.001251431 0.003741213 -0.001221577 0.003859529 -0.011370062 -0.009811906 -0.002413991 -0.013910008 -0.001650322 -0.005514595 -0.000487859 -0.003177959 0.001390403 0.002583936 0.005382035 0.005520701 0.001396915 -0.002098769 -0.000727023 -0.005065156 0.002826006 -0.003412609 0.002214498 -0.005056607 0.001819845 0.003075477 0.005111558 -0.007044891 0.002069812 -0.003301470 0.008991102 0.001284323 0.001966652 0.003113928 -0.011561052 -0.007810986 -0.002440870 -0.006544216 0.001664630 -0.005913733 0.000359622 0.004849254 -0.019152612 0.002343972 0.002951042 0.003016794 0.005871526 -0.000777009 0.006906418 -0.000999204 -0.002253442 0.001052322 -0.003616522 -0.000357974 0.003086422 -0.001671589 -0.001010966 0.029084118 0.008496680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.114607154708 -653.114625830734 -0.000018676026 -653.114625786845 0.000000043889 -653.114625871557 -0.000000084712 -653.114625877284 -0.000000005727 -653.114625878672 -0.000000001388 -653.114625878746 -0.000000000075 -653.114625878729 0.000000000018 -653.114625879 8 6.497052357260e+02 -3.525423565432e+03 1.220079122635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 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 -18.723983 -14.004073 -13.998248 -9.938860 -9.937216 -9.936469 -9.918527 -9.916718 -9.895626 -9.889523 -9.888251 -9.885410 -9.884997 -9.882868 -9.872332 -0.903738 -0.837972 -0.829380 -0.748071 -0.707493 -0.681837 -0.649814 -0.643525 -0.616821 -0.598790 -0.557960 -0.535828 -0.513524 -0.500748 -0.463901 -0.454917 -0.440275 -0.428224 -0.416826 -0.413060 -0.400670 -0.396801 -0.368868 -0.368038 -0.361280 -0.356531 -0.345896 -0.340892 -0.335329 -0.325308 -0.320986 -0.308683 -0.303757 -0.296749 -0.293322 -0.286253 -0.257011 -0.251103 -0.208727 -0.191863 -0.178465 -0.159612 -0.020585 -0.002158 0.064053 0.068460 0.083664 0.092883 0.095933 0.102452 0.107929 0.110924 0.116627 0.118301 0.122298 0.135583 0.138074 0.139788 0.146931 0.156288 0.165306 0.170074 0.172485 0.174481 0.180720 0.181643 0.191569 0.204715 0.207047 0.218558 0.223105 0.234629 0.240742 0.244742 0.260678 0.264108 0.279598 0.290518 0.292927 0.296850 0.300982 0.311508 0.317361 0.318750 0.328995 0.345521 0.351055 0.353376 0.364435 0.376582 0.381430 0.382980 0.388288 0.394439 0.398692 0.419517 0.420618 0.423509 0.428066 0.431537 0.440326 0.447773 0.462097 0.470550 0.475038 0.489545 0.498875 0.530495 0.542568 0.558942 0.574879 0.583630 0.638805 0.648415 0.665450 0.671315 0.691407 0.712357 0.718094 0.760732 0.779195 0.811828 0.827677 0.842068 0.869775 0.877212 0.898549 0.916014 0.930049 0.943497 0.960447 0.970714 0.988127 1.003665 1.010921 1.029217 1.046281 1.051867 1.066912 1.091017 1.101821 1.105508 1.124406 1.127506 1.136558 1.149494 1.176044 1.184675 1.196282 1.225278 1.264134 1.265886 1.288850 1.302042 1.345124 1.406474 1.439406 1.499230 1.544390 1.779283 22.334789 22.493737 22.553202 22.575832 22.578435 22.613971 22.632177 22.645875 22.665368 22.680480 22.722991 22.801216 31.503052 31.527967 41.576359 29.117853 22.050236 22.047236 15.957791 15.958869 15.961224 15.957112 15.957384 15.954655 15.956429 15.956040 15.954072 15.955303 15.956443 15.954687 2.381973 1.822754 1.847624 1.573474 1.440671 1.587547 1.531545 1.619318 1.453490 1.492034 1.495163 1.470217 1.518802 1.387514 1.345291 1.133621 1.159109 1.445035 1.219243 1.348760 1.236963 1.105686 1.351982 1.144970 1.256078 1.340615 1.164562 1.136461 1.168978 1.086200 1.214317 1.314287 1.161646 1.397251 1.382850 1.549577 1.621383 1.654457 1.386352 1.956998 1.782640 1.469844 1.420445 1.548396 1.258712 1.369570 1.336170 1.123036 1.119308 1.412954 1.207392 1.243124 1.317990 1.370523 1.362282 1.241094 1.280759 1.325247 1.262880 1.193897 1.365105 1.192902 1.100442 1.237522 1.459713 1.240405 1.332357 1.256100 1.384546 1.597717 1.351665 1.231340 1.253507 1.561992 1.628073 1.147260 1.604399 1.453673 1.339094 1.472936 1.537640 1.305785 1.629895 1.694274 1.256442 1.814817 1.642671 1.282797 1.445336 1.711041 2.031357 1.990450 2.031617 2.142048 2.315079 1.973706 1.984390 2.182278 1.973854 2.273807 2.157882 2.105612 1.972975 1.831072 1.925496 1.862915 2.078249 1.846785 2.023208 2.067791 2.243706 2.099551 2.831668 2.178359 2.153249 2.684298 2.216640 2.271550 2.468042 2.315951 2.413930 2.410180 2.695711 2.757501 2.763662 2.950841 2.894881 3.167735 2.926626 2.851955 2.947310 2.902494 2.965195 2.976927 2.955906 2.919599 2.667042 2.778195 2.964973 2.760228 2.866192 2.627551 2.659080 2.662856 2.607087 2.670050 2.649346 2.679488 2.776671 2.607648 2.733647 2.780972 2.895587 2.713286 2.935439 2.985485 3.312700 3.171429 3.801215 4.959458 57.409489 57.404087 57.414998 57.405427 57.399246 57.400346 57.393302 57.383280 57.393625 57.388518 57.397894 57.382469 80.071094 80.070976 105.847009 6.497052357260D+02 PT3326.500S 2017-05-26T21:56:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.452281 -0.067420 -0.718226 0.043559 -0.423526 -0.279816 0.554923 -0.758292 -0.765809 -0.689086 -0.672084 -0.438975 0.522448 -0.204997 -0.455818 0.203959 0.265245 0.184974 0.216050 0.217054 0.234898 0.229121 0.223211 0.215138 0.232018 0.252371 0.238555 0.198107 0.231616 0.268849 0.352617 0.222984 0.220365 0.298658 0.299609 0.00000 -9.93647 -9.91853 -9.91672 -9.89563 -9.88952 -9.88825 -9.88541 -9.88500 -9.88287 -9.87233 -0.90374 -0.83797 -0.82938 -0.74807 -0.70749 -0.68184 -0.64981 -0.64353 -0.61682 -0.59879 -0.55796 -0.53583 -0.51352 -0.50075 -0.46390 -0.45492 -0.44028 -0.42822 -0.41683 -0.41306 -0.40067 -0.39680 -0.36887 -0.36804 -0.36128 -0.35653 -0.34590 -0.34089 -0.33533 -0.32531 -0.32099 -0.30868 -0.30376 -0.29675 -0.29332 -0.28625 -0.25701 -0.25110 -0.20873 -0.19186 -0.17846 -0.15961 -0.02059 -0.00216 0.06405 0.06846 0.08366 0.09288 0.09593 0.10245 0.10793 0.11092 0.11663 0.11830 0.12230 0.13558 0.13807 0.13979 0.14693 0.15629 0.16531 0.17007 0.17248 0.17448 0.18072 0.18164 0.19157 0.20472 0.20705 0.21856 0.22310 0.23463 0.24074 0.24474 0.26068 0.26411 0.27960 0.29052 0.29293 0.29685 0.30098 0.31151 0.31736 0.31875 0.32899 0.34552 0.35105 0.35338 0.36444 0.37658 0.38143 0.38298 0.38829 0.39444 0.39869 0.41952 0.42062 0.42351 0.42807 0.43154 0.44033 0.44777 0.46210 0.47055 0.47504 0.48954 0.49887 0.53049 0.54257 0.55894 0.57488 0.58363 0.63881 0.64842 0.66545 0.67131 0.69141 0.71236 0.71809 0.76073 0.77920 0.81183 0.82768 0.84207 0.86977 0.87721 0.89855 0.91601 0.93005 0.94350 0.96045 0.97071 0.98813 1.00366 1.01092 1.02922 1.04628 1.05187 1.06691 1.09102 1.10182 1.10551 1.12441 1.12751 1.13656 1.14949 1.17604 1.18467 1.19628 1.22528 1.26413 1.26589 1.28885 1.30204 1.34512 1.40647 1.43941 1.49923 1.54439 1.77928 22.33479 22.49374 22.55320 22.57583 22.57844 22.61397 22.63218 22.64588 22.66537 22.68048 22.72299 22.80122 31.50305 31.52797 41.57636 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.85944 0.94200 0.93175 1.04587 1.12071 1.27087 0.26430 0.40183 0.50121 1.15942 0.83093 0.82417 0.76764 0.90059 1.04992 1.04972 0.09552 0.24220 0.25275 1.15902 0.83143 0.80908 0.75686 0.99740 0.96469 1.19425 0.25441 0.21798 0.52494 1.17444 0.81417 0.73574 0.53244 0.83382 0.88028 0.84518 0.01706 0.06780 0.10759 1.17437 0.81412 0.73366 0.63891 0.78083 0.94618 0.89673 0.02994 0.28251 0.13154 1.17442 0.81398 0.73725 0.62801 0.87539 0.81069 0.86769 0.06605 0.09665 0.13936 1.17441 0.81392 0.75750 0.39848 0.88159 0.92232 0.77835 -0.15508 -0.24804 0.14899 1.17426 0.81429 0.72677 0.68825 0.92458 0.85929 0.92144 0.22415 0.12613 0.22052 1.17425 0.81430 0.72419 0.70316 0.86694 0.92331 0.91922 0.14613 0.22518 0.22650 1.17428 0.81432 0.73312 0.70543 0.94590 0.82637 0.90637 0.21834 0.12617 0.19293 1.17428 0.81408 0.73809 0.56359 0.88787 0.91737 0.84112 0.16883 0.26092 0.26750 1.17433 0.81408 0.74535 0.55818 0.90461 0.92065 0.80300 0.14043 0.16665 0.22175 1.17444 0.81409 0.76865 0.30192 0.87449 0.87776 0.80201 -0.08058 -0.16259 0.12432 1.17443 0.81413 0.75595 0.51362 0.89617 0.92857 0.77583 -0.00097 0.11430 0.21622 1.17432 0.81416 0.74282 0.55305 0.90883 0.89287 0.83208 0.18243 0.08135 0.25758 0.51333 0.27389 0.51585 0.24018 0.51532 0.28901 0.51802 0.29101 0.51019 0.28182 0.50858 0.27312 0.51283 0.25771 0.51348 0.25792 0.50994 0.27311 0.50845 0.27179 0.51573 0.23529 0.51434 0.24994 0.51000 0.28947 0.51567 0.26802 0.51126 0.21540 0.46265 0.18260 0.51696 0.26905 0.51555 0.27176 0.49661 0.20243 0.49638 0.20182 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.470327 -0.172855 -0.710056 -0.008528 -0.428793 -0.209484 0.527545 -0.679673 -0.723188 -0.643237 -0.633638 -0.449047 0.505487 -0.188247 -0.439489 0.212783 0.243973 0.195669 0.190977 0.207994 0.218294 0.229463 0.228599 0.216946 0.219760 0.248975 0.235726 0.200528 0.216312 0.273339 0.354747 0.213992 0.212698 0.300957 0.301798 0.00000 -3.24731584e-01 -1.42898635e+00 -9.02337769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8254 -3.6321 -2.2935 4.3742 -70.0455 -84.6111 -98.7117 -5.0627 -3.4238 -4.9103 14.4106 -0.1550 -14.2556 -5.0627 -3.4238 -4.9103 98.3999 -6.8516 6.7347 36.7929 -29.3203 -27.0026 2.4365 -3.2897 0.7894 2.9989 -4346.1993 -777.7953 -481.9079 -168.2807 -108.5343 -54.7190 45.8126 70.1193 37.3122 -852.3087 -901.9964 -228.4521 17.7555 3.0213 -2.4471 0 -653.1146259 6.206E-9 1.298E-5 10.7139324,-0.115267,-10.5986654,-3.7639903,-2.5455135,-3.6506598 C01 [X(C12H20N2O1)] -0.3247316 -1.4289864 -0.9023378 @ -0.000020547 -0.000040567 -0.000034188 0.000009783 -0.000034851 -0.000000977 -0.000010008 0.000019880 0.000009570 0.000005704 -0.000021985 0.000003252 -0.000005099 0.000006566 0.000004561 -0.000007815 0.000043098 0.000008453 -0.000015371 -0.000005082 0.000004775 0.000003200 0.000027153 -0.000018211 -0.000014658 -0.000009382 -0.000003493 -0.000002286 0.000031911 0.000021631 0.000005227 0.000016295 -0.000004881 0.000005789 0.000016216 -0.000001715 0.000001970 -0.000028639 0.000000582 0.000007630 -0.000014608 -0.000000966 -0.000011152 0.000031695 -0.000001839 0.000003275 0.000004445 0.000000450 -0.000009546 0.000012892 -0.000003623 -0.000001894 -0.000002045 0.000002870 0.000000165 -0.000006151 0.000012669 -0.000004439 -0.000003130 0.000001196 -0.000005793 -0.000002335 -0.000001838 0.000009523 -0.000004083 0.000002001 0.000001078 -0.000001838 0.000013026 0.000004993 -0.000008240 -0.000004483 0.000002252 -0.000004733 0.000000557 -0.000006967 0.000000156 -0.000011122 0.000000090 -0.000006803 -0.000003670 0.000001786 -0.000010563 -0.000000555 0.000001391 -0.000000858 0.000002949 -0.000002636 -0.000003288 0.000000788 0.000049196 -0.000004993 0.000005286 -0.000003800 0.000004122 -0.000003135 0.000001743 -0.000000773 0.000001197 0.000005403 0.000000698 -0.000000918 0.000001813 -0.000000179 -0.000000200 188.1411999999999 AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000060028 EM64L-G09RevD.01 26-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20339.inp" -scrdir="/scratch/" chk=000060028-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060028 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000244 0.000065 0.082820 0.015740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.658204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.5246103423 190 440 190 57 57 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 0 188.1411999999999 AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.671037 0.000000 6.155595 7.022516 0.000000 3.756878 1.506601 8.012460 0.000000 2.435266 1.491719 5.578616 2.511823 0.000000 1.458463 2.492948 4.984923 3.761874 1.568839 0.000000 2.461169 3.820340 3.746715 4.873370 2.546653 1.521684 0.000000 3.679954 2.505314 8.210564 1.546859 3.088547 4.036504 4.880986 0.000000 4.763655 2.525416 9.427538 1.544050 3.867342 4.972019 6.243098 2.517013 0.000000 3.551678 1.484076 7.439165 2.529951 2.447502 3.195289 4.612480 3.843891 2.880159 0.000000 3.739517 4.698518 2.452972 5.796032 3.309490 2.533171 1.413209 6.012703 7.168756 5.214985 0.000000 2.833818 4.570841 4.252834 5.357038 3.426494 2.552940 1.416141 4.940171 6.758292 5.624485 2.450476 0.000000 4.908060 5.998422 1.399526 6.966054 4.555945 3.852006 2.468229 7.018705 8.406920 6.600675 1.423709 2.853321 0.000000 4.234518 5.881798 3.736046 6.590141 4.623303 3.841959 2.440057 6.108973 8.045389 6.913087 2.812184 1.413055 2.453869 0.000000 5.095832 6.493943 2.453641 7.302777 5.091491 4.355486 2.834987 7.047806 8.787282 7.338067 2.450854 2.459912 1.424780 1.409997 0.000000 3.394726 2.174528 5.204536 3.094850 1.112483 2.216867 2.917294 3.935586 4.356264 2.580279 3.194579 4.008686 4.412963 5.018322 5.192745 0.000000 2.803912 2.127004 5.618993 2.538199 1.101637 2.175850 2.643332 2.643620 4.062879 3.364594 3.503397 3.118415 4.515180 4.205148 4.797381 1.788303 0.000000 4.501858 2.152390 7.855036 1.118754 2.697577 4.188889 5.113430 2.179555 2.166408 2.951447 5.838376 5.652946 6.922092 6.753294 7.320114 2.931364 2.572699 0.000000 2.114268 2.877646 5.005037 4.328567 2.196313 1.114575 2.158718 4.877800 5.350173 3.038389 2.676658 3.394987 4.077949 4.561157 4.842682 2.457010 3.076641 4.741056 0.000000 4.770646 3.461545 9.032946 2.185233 4.048772 5.101762 5.855584 1.105361 2.761367 4.683748 6.941667 5.821080 7.866925 6.884391 7.828657 4.773716 3.491549 2.485261 5.949557 0.000000 3.401081 2.793449 8.643716 2.186942 3.551707 4.141912 5.080179 1.105294 2.741587 4.052427 6.340142 5.048070 7.383853 6.291972 7.349734 4.535310 3.281360 3.099437 4.942212 1.794646 0.000000 3.389794 2.767425 7.376028 2.223023 2.779736 3.609037 4.148796 1.103023 3.504557 4.231738 5.280795 4.043606 6.154682 5.115726 6.070869 3.648448 2.019865 2.581166 4.596114 1.782698 1.783260 0.000000 5.344318 2.873761 9.625626 2.218441 4.193211 5.351240 6.673122 3.499337 1.103525 2.677637 7.438849 7.370000 8.721050 8.648880 9.257529 4.435039 4.566456 2.497070 5.538920 3.741298 3.799851 4.392215 0.000000 5.591085 3.467909 10.171767 2.173440 4.674718 5.849460 7.013889 2.675340 1.104532 3.954006 7.968574 7.389025 9.131915 8.617508 9.413236 5.162281 4.656872 2.524723 6.333342 2.455410 2.969496 3.720212 1.780830 0.000000 4.516749 2.755201 9.757034 2.192692 4.202420 5.005721 6.362681 2.820403 1.106014 3.044862 7.394870 6.826451 8.673488 8.178708 9.010328 4.846590 4.493183 3.095512 5.331351 3.205415 2.590523 3.827925 1.795618 1.787551 0.000000 4.047362 2.140880 8.479522 2.828046 3.402347 4.022287 5.508534 4.097662 2.585380 1.101100 6.208796 6.429171 7.607731 7.772996 8.293065 3.664479 4.232831 3.433423 3.846158 4.850674 4.107667 4.707803 2.279203 3.670807 2.473076 0.000000 3.308311 2.114169 6.890062 3.459799 2.587461 2.816808 4.217502 4.600101 3.926905 1.103917 4.693677 5.365458 6.112241 6.625709 6.950112 2.635134 3.659076 3.889543 2.306339 5.543923 4.705748 4.818214 3.752653 5.013877 3.937102 1.777692 0.000000 4.475984 2.176240 7.513193 2.845487 2.838907 3.857903 5.111693 4.322854 3.155992 1.115876 5.493005 6.198638 6.822165 7.388467 7.665607 2.555557 3.670102 2.848761 3.671574 5.012834 4.752607 4.689536 2.656420 4.112559 3.620783 1.801597 1.795774 0.000000 4.089231 4.642319 2.685726 5.845578 3.353258 2.731023 2.179574 6.333816 7.113782 4.847790 1.099389 3.445467 2.183034 3.911428 3.446384 2.954946 3.814572 5.834603 2.472105 7.277170 6.694857 5.742196 7.222374 7.984718 7.369045 5.860704 4.218791 5.001809 0.000000 2.459805 4.399591 5.345202 5.043839 3.545664 2.744359 2.167078 4.390934 6.355361 5.587599 3.432548 1.093081 3.945804 2.196182 3.458134 4.365498 3.163737 5.499513 3.700582 5.256188 4.323865 3.540169 7.088799 6.923217 6.313317 6.253789 5.440493 6.285594 4.335974 0.000000 1.013438 1.942210 6.890503 2.946648 2.275412 1.943724 3.222755 3.004797 3.800924 2.876457 4.442314 3.656783 5.681518 5.069583 5.929330 3.292864 2.713908 3.824165 2.498371 4.097999 2.669211 3.000301 4.404817 4.650297 3.505756 3.226150 2.880330 3.866124 4.658878 3.210515 0.000000 4.877140 6.622639 4.616471 7.189598 5.459116 4.725657 3.434721 6.496220 8.624073 7.758632 3.908725 2.175894 3.442491 1.096616 2.166373 5.948903 4.916397 7.385236 5.515680 7.179415 6.615341 5.469261 9.319001 9.106824 8.722344 8.563284 7.534610 8.276651 5.007892 2.533877 5.689237 0.000000 6.162225 7.561430 2.694008 8.313547 6.146562 5.452855 3.932399 7.999768 9.815939 8.413902 3.447730 3.452525 2.187667 2.180777 1.097429 6.201218 5.792310 8.279697 5.919904 8.721400 8.321266 6.984089 10.294877 10.402011 10.062879 9.379982 8.028110 8.703290 4.355933 4.366073 7.003461 2.497212 0.000000 6.364983 6.999144 1.015216 8.058190 5.612805 5.087598 4.075907 8.442696 9.402132 7.217057 2.670311 4.851341 2.109171 4.558339 3.376701 5.082168 5.813446 7.865364 4.912812 9.286332 8.898893 7.699086 9.485351 10.197131 9.751601 8.258739 6.609582 7.200724 2.468748 5.925408 7.030397 5.509667 3.706043 0.000000 6.999756 7.952935 1.015230 8.884725 6.490455 5.897724 4.569874 8.991879 10.331013 8.426966 3.374476 4.851555 2.106911 4.067030 2.666913 6.142555 6.435024 8.700850 5.974410 9.773047 9.432542 8.100443 10.561050 11.036346 10.672303 9.469513 7.896019 8.494890 3.697507 5.932753 7.768841 4.774578 2.474342 1.743520 0.000000 C12H20N2O 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 0 188.1411999999999 AuxInfo=1/0/N:8,9,10,14,12,15,11,5,4,7,13,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:35ONNCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s5;s6;s4;s4;s2;s7;s7;s3s11;s12;s13s14;s5;s5;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s1;s14;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2748116 0.2618549 0.2429237 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= 8515 NPrTT= 42570 LenC2= 7730 LenP2D= 25333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.39D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.794391481324 -652.887013389468 -0.092621908144 -653.090829326100 -0.203815936632 -653.105159289047 -0.014329962947 -653.113572527998 -0.008413238951 -653.114500394533 -0.000927866535 -653.114530244488 -0.000029849955 -653.114535194442 -0.000004949954 -653.114654847497 -0.000119653055 -653.114654785347 0.000000062151 -653.114655148339 -0.000000362992 -653.114655245181 -0.000000096842 -653.114655255706 -0.000000010524 -653.114655255986 -0.000000000281 -653.114655256016 -0.000000000029 -653.114655256010 0.000000000005 -653.114655256 16 6.497050145836e+02 -3.525423098095e+03 1.220078817914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 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= 7.58D-15 1.00D-09 XBig12= 2.70D+02 7.70D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 5.84D+01 1.31D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 2.09D-01 4.75D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 5.60D-05 8.11D-04. 52 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 3.97D-09 6.24D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 2.44D-13 5.05D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 2.33D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 477 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.916 -3.168 152.211 -14.078 3.904 101.523 299.386 -13.698 291.885 -41.837 17.501 174.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034.800S 2017-05-26T22:04:58.000+02:00 -18.72400 -14.00409 -13.99826 -9.93886 -9.93722 -9.93647 -9.91854 -9.91673 -9.89563 -9.88952 -9.88826 -9.88542 -9.88500 -9.88286 -9.87233 -0.90375 -0.83798 -0.82938 -0.74807 -0.70750 -0.68184 -0.64981 -0.64352 -0.61682 -0.59879 -0.55796 -0.53583 -0.51353 -0.50075 -0.46390 -0.45492 -0.44028 -0.42823 -0.41683 -0.41306 -0.40067 -0.39680 -0.36887 -0.36804 -0.36128 -0.35653 -0.34590 -0.34089 -0.33533 -0.32531 -0.32099 -0.30869 -0.30376 -0.29675 -0.29332 -0.28626 -0.25702 -0.25111 -0.20873 -0.19187 -0.17847 -0.15961 -0.02058 -0.00216 0.06405 0.06845 0.08366 0.09287 0.09593 0.10245 0.10793 0.11092 0.11663 0.11829 0.12229 0.13558 0.13807 0.13979 0.14693 0.15627 0.16531 0.17007 0.17248 0.17448 0.18072 0.18164 0.19157 0.20471 0.20704 0.21856 0.22309 0.23461 0.24072 0.24472 0.26068 0.26410 0.27959 0.29050 0.29289 0.29677 0.30097 0.31148 0.31735 0.31875 0.32900 0.34551 0.35103 0.35336 0.36444 0.37660 0.38141 0.38298 0.38828 0.39444 0.39869 0.41951 0.42058 0.42350 0.42807 0.43151 0.44033 0.44778 0.46208 0.47054 0.47504 0.48951 0.49887 0.53049 0.54257 0.55895 0.57485 0.58362 0.63880 0.64844 0.66549 0.67130 0.69145 0.71239 0.71808 0.76073 0.77919 0.81181 0.82764 0.84207 0.86977 0.87720 0.89854 0.91601 0.93004 0.94350 0.96044 0.97071 0.98812 1.00366 1.01092 1.02921 1.04628 1.05186 1.06693 1.09100 1.10184 1.10550 1.12440 1.12750 1.13655 1.14948 1.17603 1.18460 1.19627 1.22528 1.26413 1.26587 1.28880 1.30201 1.34510 1.40648 1.43941 1.49925 1.54438 1.77928 22.33478 22.49373 22.55320 22.57583 22.57843 22.61396 22.63217 22.64588 22.66536 22.68048 22.72299 22.80121 31.50305 31.52795 41.57634 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.470323 -0.172962 -0.709974 -0.008371 -0.428860 -0.209568 0.527510 -0.679648 -0.723213 -0.643060 -0.633345 -0.449207 0.505373 -0.188252 -0.439550 0.212805 0.244010 0.195615 0.191014 0.207974 0.218274 0.229448 0.228582 0.216957 0.219758 0.248930 0.235715 0.200484 0.216283 0.273384 0.354789 0.213985 0.212687 0.300962 0.301793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.115535 -0.172962 -0.107219 0.187244 0.027956 -0.018555 0.527510 -0.023952 -0.057916 0.042069 -0.417061 -0.175822 0.505373 0.025733 -0.226863 0.00000 -2.89786419e-01 -1.20130751e+00 -1.19784031e+00 1.96916079e+02 -3.16829362e+00 1.52211450e+02 -1.40779593e+01 3.90435532e+00 1.01522909e+02 -11.0890 -0.0009 -0.0007 -0.0001 5.0333 6.1926 27.4156 36.3062 49.8359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0846 36.1318 49.8346 66.3143 81.5956 171.3493 189.9103 202.5382 216.7838 220.7053 239.3506 266.6906 318.5187 329.0506 332.8994 337.2748 363.1584 390.6165 407.7158 416.0123 442.9829 458.9352 487.9294 523.1456 547.1227 611.0876 629.1392 701.4227 724.0587 742.2027 783.1424 799.3355 858.5036 863.2754 882.0609 890.8858 915.7689 938.9419 948.7352 971.6198 976.1898 982.2589 1015.2960 1018.4877 1055.5952 1079.2442 1095.1286 1104.0759 1125.8526 1153.4359 1168.9921 1170.8062 1180.3765 1210.5590 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1.3374 1.0827 1.0541 1.0822 1.0701 1.0360 1.0365 1.0780 1.0998 1.0947 1.0988 1.0984 1.0968 1.0905 1.0990 1.0868 1.0943 1.0948 1.0633 1.0447 1.1040 0.0016 0.0027 0.0041 0.0105 0.0135 0.0589 0.0907 0.0263 0.0467 0.0625 0.0887 0.0573 0.2324 0.0807 0.2173 0.1327 0.0805 0.1837 0.2519 0.2275 0.3556 0.3462 0.3378 0.9279 0.5353 0.9279 1.0797 0.5408 0.8969 0.3892 0.9624 0.6544 1.3182 0.7859 0.9190 0.7635 0.5767 1.2521 0.7852 0.9392 1.0046 2.6937 1.5910 1.0655 1.5618 1.3487 1.0056 1.1518 1.3396 1.3357 1.1615 1.2096 1.2823 1.8257 1.4178 1.2481 1.2664 1.2941 1.7440 1.8162 1.4493 1.3948 1.3788 3.4560 1.7532 1.7905 1.3902 1.4144 2.9646 1.4342 1.3513 1.3646 1.3818 1.3730 3.6424 1.3953 9.5042 5.6996 2.1208 5.2552 5.2128 5.3852 5.4512 5.4311 5.4493 5.8952 6.1363 6.1269 6.1645 6.1707 6.1826 6.1549 6.2297 6.2050 6.3498 6.5045 6.3323 7.8420 8.9549 0.4793 0.4249 0.2347 2.2770 1.8092 1.4435 0.2374 0.1274 7.4343 3.2998 1.0368 0.6935 4.5991 315.7033 6.7557 1.4533 0.0321 0.3479 0.6290 0.2679 4.1466 1.9592 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