Gaussian 09 GINC-KIMIK2131 CBGUSER 000082517 EM64L-G09RevD.01 12-Jun-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 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24034.inp" -scrdir="/scratch/" chk=000082517.chk nprocshared=8 mem=31GB #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 000082517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 14 15 14 4 5 6 7 8 9 17 18 10 19 20 12 21 13 22 23 24 25 26 27 28 12 13 14 29 30 16 31 32 33 34 35 1.3681 1.4317 1.2382 1.4104 1.4495 1.4493 1.3948 1.3948 1.5167 1.0967 1.0961 1.5166 1.0967 1.0961 1.3949 1.087 1.395 1.087 1.0951 1.095 1.0945 1.0952 1.095 1.0945 1.3948 1.3949 1.4544 1.0868 1.0864 1.5138 1.0955 1.0955 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 5 3 3 7 3 3 3 9 9 17 3 3 3 10 10 19 4 4 12 4 4 13 5 5 5 23 23 24 6 6 6 26 26 27 12 12 13 7 7 11 8 8 11 1 1 2 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 15 5 6 6 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 12 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 14 14 11 29 29 11 30 30 2 11 11 16 31 32 31 32 32 33 34 35 34 35 35 116.8667 120.4192 120.4246 119.1531 120.0195 119.9827 119.9977 110.1392 110.1609 111.8143 109.0545 109.5264 106.0366 110.1432 110.211 111.8591 108.9956 109.51 106.0091 120.0059 120.9563 119.0348 120.0017 120.9603 119.0344 111.2557 111.3653 110.2867 107.7627 107.9944 108.0402 111.2545 111.3337 110.3052 107.7633 107.9932 108.056 120.0034 120.0001 119.9964 119.996 118.8243 121.1796 119.9953 117.445 122.5594 123.9885 111.5767 124.4347 109.0078 109.3795 109.3788 109.8357 109.8297 109.3937 110.9596 110.5944 110.5997 108.8542 108.8549 106.8642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 4 4 22 22 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 31 31 31 32 32 32 1 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 15 15 15 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 2 11 16 31 32 7 8 7 8 9 17 18 9 17 18 10 19 20 10 19 20 12 21 12 21 13 22 13 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 29 11 29 11 30 11 30 7 29 7 29 8 30 8 30 1 2 1 2 33 34 35 33 34 35 33 34 35 0.0005 -179.9479 179.9963 -59.8964 59.8966 59.9952 -119.9286 -120.6457 59.4306 89.102 -150.5621 -32.9206 -90.2652 30.0707 147.7122 89.0966 -150.606 -32.9384 -91.5362 28.7612 146.4287 -179.9288 0.7165 -0.0051 -179.3598 179.938 0.637 0.0142 -179.2868 -61.4487 58.7946 178.7373 177.5507 -62.206 57.7367 61.9187 -177.8379 -57.8952 -61.4866 58.7352 178.6895 177.4859 -62.2922 57.662 61.9288 -177.8494 -57.8951 -0.0044 -179.875 179.3627 -0.508 -0.0138 -179.8369 179.3005 -0.5225 0.0047 179.8722 179.9457 -0.1868 0.0044 179.8181 -179.9366 -0.1228 179.9477 -0.0005 -0.1114 179.9405 -179.9967 -59.0913 59.0935 60.1779 -178.9168 -60.732 -60.1756 60.7298 178.9145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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= 9045 NPrTT= 45543 LenC2= 7993 LenP2D= 25855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00546 0.00583 0.00631 0.01047 0.01177 0.01263 0.01364 0.01903 0.02005 0.02082 0.02121 0.02136 0.02153 0.02157 0.02166 0.02172 0.02201 0.02337 0.04176 0.04351 0.05446 0.05506 0.05528 0.05584 0.05655 0.05669 0.05702 0.05715 0.05754 0.05807 0.06076 0.09733 0.09808 0.11105 0.12908 0.13032 0.13576 0.15578 0.15905 0.15993 0.16000 0.16000 0.16000 0.16000 0.16004 0.16041 0.16071 0.16086 0.16250 0.16632 0.21714 0.21939 0.22011 0.22488 0.22941 0.23616 0.24537 0.24997 0.25001 0.25087 0.26308 0.28146 0.29618 0.30693 0.31264 0.31937 0.33726 0.34046 0.34088 0.34148 0.34183 0.34195 0.34225 0.34238 0.34243 0.34246 0.34252 0.34296 0.34376 0.34453 0.34504 0.35190 0.35209 0.35258 0.35343 0.38105 0.38390 0.39501 0.40124 0.42221 0.43438 0.45686 0.46513 0.46647 0.47673 0.50664 0.56645 0.87500 RFO step: Lambda=-2.27330738D-07. 1 2 3 0.00229676 0.00000235 0.00000000 0.00000145 0.00000014 0.00000014 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 2.66164 2.81360 2.38304 2.63885 2.79237 2.79217 2.71510 2.71450 2.92329 2.09081 2.08906 2.92362 2.09067 2.08905 2.64655 2.06615 2.64864 2.06618 2.08581 2.08826 2.08982 2.08566 2.08823 2.08987 2.68515 2.68489 2.79108 2.07017 2.06730 2.88405 2.08924 2.08922 2.08921 2.08563 2.08562 2.01614 2.12455 2.12408 2.03455 2.11841 2.11867 2.04611 1.98209 1.87987 1.91117 1.90999 1.92483 1.85077 1.98213 1.87991 1.91123 1.90941 1.92499 1.85105 2.11202 2.10139 2.06966 2.11452 2.10024 2.06831 1.93908 1.93393 1.92897 1.88151 1.89174 1.88687 1.93871 1.93388 1.92912 1.88166 1.89201 1.88673 2.06266 2.07444 2.14608 2.11713 2.10186 2.06415 2.11390 2.09477 2.07448 2.12823 1.95929 2.19567 1.86355 1.89559 1.89582 1.96269 1.96283 1.88152 1.91758 1.93517 1.93527 1.89126 1.89128 1.89208 -0.00073 3.14037 3.13879 -1.02393 1.01802 -0.08818 3.05419 3.05330 -0.08751 1.50884 -2.65631 -0.65118 -1.63265 0.48538 2.49052 1.50715 -2.65868 -0.65316 -1.63454 0.48281 2.48833 3.13960 -0.01848 -0.00275 3.12236 3.13691 -0.02086 -0.00393 3.12148 -1.04947 1.04170 3.13296 3.13261 -1.05940 1.03186 1.10309 -3.08893 -0.99766 -1.04781 1.04327 3.13443 3.13460 -1.05750 1.03366 1.10499 -3.08712 -0.99596 0.00661 3.13864 -3.11879 0.01324 0.00689 3.13941 -3.11881 0.01371 -0.00369 -3.13592 3.13736 0.00513 -0.00304 -3.13566 3.13913 0.00650 3.14098 -0.00113 -0.00119 3.13988 3.14060 -1.05243 1.05036 1.06321 -3.12982 -1.02703 -1.06483 1.02533 3.12811 0.00006 0.00009 -0.00008 0.00005 0.00005 0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00000 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00005 0.00009 -0.00005 -0.00006 0.00011 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00003 -0.00006 0.00003 0.00003 -0.00008 0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00002 -0.00013 -0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00005 0.00001 0.00007 -0.00005 0.00002 -0.00005 -0.00001 -0.00006 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00006 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 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0.00005 0.00001 0.00000 -0.00003 -0.00004 -0.00008 0.00009 -0.00004 0.00013 -0.00006 -0.00011 -0.00002 -0.00008 -0.00012 -0.00003 0.00000 -0.00005 0.00004 0.00009 0.00018 -0.00006 0.00002 0.00009 0.00017 -0.00004 0.00005 -0.00004 -0.00006 0.00008 -0.00003 -0.00006 0.00003 0.00005 0.00001 0.00009 -0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00003 0.00003 0.00003 -0.00001 -0.00033 0.00030 0.00003 -0.00031 0.00045 -0.00013 -0.00006 -0.00002 0.00005 -0.00001 0.00002 0.00004 0.00000 -0.00010 0.00018 -0.00011 0.00007 -0.00005 0.00009 0.00004 -0.00012 0.00003 0.00019 -0.00022 0.00008 -0.00002 0.00008 -0.00001 -0.00011 -0.00003 0.00011 -0.00003 0.00006 0.00000 -0.00012 -0.00002 -0.00017 0.00018 0.00000 0.00009 -0.00026 0.00017 0.00010 -0.00036 0.00025 -0.00002 0.00004 -0.00001 -0.00007 -0.00007 -0.00003 -0.00008 -0.00001 0.00026 0.00013 0.00006 0.00005 -0.00001 -0.00002 -0.00022 0.00000 0.00013 -0.00106 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-0.00009 -0.00020 -0.00013 -0.00024 -0.00003 0.00004 -0.00008 -0.00023 -0.00016 -0.00027 2.66172 2.81375 2.38300 2.63874 2.79245 2.79233 2.71508 2.71456 2.92330 2.09070 2.08915 2.92366 2.09056 2.08910 2.64655 2.06615 2.64867 2.06610 2.08579 2.08821 2.08979 2.08564 2.08818 2.08985 2.68516 2.68492 2.79094 2.07017 2.06730 2.88400 2.08921 2.08916 2.08918 2.08563 2.08562 2.01616 2.12419 2.12429 2.03471 2.11813 2.11907 2.04599 1.98202 1.87982 1.91128 1.90996 1.92484 1.85079 1.98212 1.87979 1.91146 1.90928 1.92506 1.85101 2.11209 2.10139 2.06959 2.11455 2.10038 2.06815 1.93911 1.93386 1.92902 1.88153 1.89166 1.88691 1.93877 1.93380 1.92915 1.88170 1.89192 1.88678 2.06251 2.07458 2.14610 2.11721 2.10174 2.06419 2.11399 2.09455 2.07461 2.12817 1.95936 2.19565 1.86351 1.89551 1.89580 1.96262 1.96286 1.88169 1.91769 1.93522 1.93531 1.89125 1.89125 1.89195 -0.00079 3.14059 3.13730 -1.02556 1.01653 -0.08495 3.05682 3.05628 -0.08514 1.50681 -2.65846 -0.65326 -1.63444 0.48348 2.48868 1.50458 -2.66151 -0.65598 -1.63736 0.47973 2.48526 3.13931 -0.01857 -0.00245 3.12285 3.13722 -0.02053 -0.00420 3.12123 -1.04788 1.04329 3.13460 3.13433 -1.05768 1.03362 1.10479 -3.08722 -0.99592 -1.04684 1.04428 3.13546 3.13584 -1.05623 1.03495 1.10631 -3.08576 -0.99458 0.00648 3.13854 -3.11912 0.01294 0.00698 3.13943 -3.11874 0.01371 -0.00374 -3.13600 3.13733 0.00507 -0.00296 -3.13551 3.13918 0.00662 3.14056 -0.00125 -0.00158 3.13979 3.14040 -1.05255 1.05012 1.06318 -3.12978 -1.02711 -1.06506 1.02517 3.12784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000026 0.007893 0.002296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.364268e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 14 15 14 4 5 6 7 8 9 17 18 10 19 20 12 21 13 22 23 24 25 26 27 28 12 13 14 29 30 16 31 32 33 34 35 1.4085 1.4889 1.261 1.3964 1.4777 1.4776 1.4368 1.4365 1.5469 1.1064 1.1055 1.5471 1.1063 1.1055 1.4005 1.0934 1.4016 1.0934 1.1038 1.1051 1.1059 1.1037 1.105 1.1059 1.4209 1.4208 1.477 1.0955 1.094 1.5262 1.1056 1.1056 1.1056 1.1037 1.1037 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 5 3 3 7 3 3 3 9 9 17 3 3 3 10 10 19 4 4 12 4 4 13 5 5 5 23 23 24 6 6 6 26 26 27 12 12 13 7 7 11 8 8 11 1 1 2 1 1 1 16 16 31 15 15 15 33 33 34 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 15 5 6 6 7 8 8 9 17 18 17 18 18 10 19 20 19 20 20 12 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 14 14 11 29 29 11 30 30 2 11 11 16 31 32 31 32 32 33 34 35 34 35 35 115.5164 121.728 121.7009 116.5711 121.3759 121.3908 117.2332 113.5655 107.7085 109.5017 109.4346 110.2844 106.0412 113.5677 107.7109 109.5052 109.4014 110.2941 106.0572 121.0098 120.4008 118.5829 121.1532 120.3351 118.5054 111.1011 110.8058 110.5219 107.8028 108.3885 108.1097 111.0798 110.8033 110.5302 107.8111 108.4044 108.1016 118.1817 118.8569 122.9614 121.3028 120.428 118.267 121.1176 120.0213 118.8592 121.9385 112.2592 125.8023 106.7737 108.6096 108.6224 112.4536 112.462 107.8033 109.8695 110.8772 110.8828 108.3614 108.3626 108.4083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 14 14 14 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 4 4 22 22 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 31 31 31 32 32 1 1 1 1 1 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 14 14 15 15 15 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 2 11 16 31 32 7 8 7 8 9 17 18 9 17 18 10 19 20 10 19 20 12 21 12 21 13 22 13 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 29 11 29 11 30 11 30 7 29 7 29 8 30 8 30 1 2 1 2 33 34 35 33 34 35 33 34 -0.0416 179.9298 179.8392 -58.6668 58.328 -5.0525 174.9921 174.9413 -5.014 86.4499 -152.1955 -37.3098 -93.5442 27.8104 142.696 86.3534 -152.3309 -37.4233 -93.6524 27.6632 142.5709 179.8856 -1.0589 -0.1573 178.8983 179.7319 -1.1952 -0.2252 178.8476 -60.1305 59.6849 179.5056 179.4853 -60.6994 59.1213 63.2022 -176.9824 -57.1618 -60.0353 59.775 179.5894 179.5996 -60.5902 59.2242 63.311 -176.8788 -57.0644 0.3787 179.8308 -178.6937 0.7585 0.3949 179.8752 -178.6945 0.7858 -0.2112 -179.6748 179.7574 0.2937 -0.1741 -179.6603 179.8587 0.3725 179.965 -0.065 -0.068 179.902 179.9433 -60.2996 60.1813 60.9175 -179.3254 -58.8445 -61.0102 58.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301856 0.000000 6.287611 6.436341 0.000000 4.914731 5.048679 1.410427 0.000000 7.228627 7.180929 1.449499 2.482059 0.000000 7.004432 7.360001 1.449317 2.481968 2.499668 0.000000 4.748831 4.250945 2.429674 1.394829 3.096625 3.554885 0.000000 4.050344 4.796410 2.429199 1.394800 3.549975 3.091804 2.415862 0.000000 7.518070 7.779745 2.432132 3.265944 1.516693 3.288864 4.105802 3.876190 0.000000 7.643799 7.687440 2.432000 3.265844 3.301010 1.516640 3.885204 4.098912 4.452509 0.000000 2.334590 2.384328 4.200163 2.789737 5.089420 5.090433 2.415893 2.416018 5.636294 5.638601 0.000000 3.633131 2.858076 3.705361 2.416028 4.411358 4.744882 1.394877 2.789744 5.235315 5.065510 1.394812 0.000000 2.655653 3.619825 3.705087 2.416022 4.740705 4.408602 2.789682 1.394957 5.057366 5.231189 1.394886 2.415992 0.000000 1.368056 1.238182 5.654573 4.244147 6.508797 6.510422 3.746723 3.746819 6.995437 6.999074 1.454411 2.467681 2.467699 0.000000 1.431666 2.718790 7.712055 6.330491 8.628423 8.422034 6.066488 5.478917 8.896536 9.014457 3.662915 4.844952 4.085158 2.385684 0.000000 2.398566 4.207062 8.446341 7.136429 9.417033 9.024801 7.120949 6.067821 9.518835 9.739722 4.718871 6.031418 4.742023 3.673968 1.513830 0.000000 8.208975 8.084942 2.097552 3.343688 1.096745 2.612532 3.879582 4.457795 2.142269 3.072947 6.025480 5.254944 5.695288 7.454985 9.614268 10.414267 0.000000 7.093483 6.739816 2.117341 2.654544 1.096056 3.373895 2.762506 3.853804 2.147783 3.933356 4.881394 4.002774 4.821186 6.224634 8.439877 9.361836 1.751671 0.000000 7.893172 8.335822 2.097996 3.344191 2.607736 1.096720 4.460997 3.877334 3.055861 2.141449 6.026438 5.698088 5.253709 7.456270 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85937 0.94419 0.87975 1.03247 1.16427 1.26677 0.18808 0.33520 0.46345 1.13248 0.85921 0.97139 0.84998 1.27487 1.09623 1.02454 0.40243 0.26391 0.38187 1.15898 0.83130 0.79528 0.72015 0.93452 1.20004 0.99700 0.05205 0.36872 0.16509 1.17438 0.81396 0.76821 0.29825 0.84719 0.94850 0.78995 -0.16770 -0.20032 0.19540 1.17428 0.81424 0.73514 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0.25086 0.51862 0.23255 0.51911 0.23446 0.51386 0.25512 0.51496 0.27177 0.51467 0.27291 0.51378 0.25503 0.51485 0.27130 0.51470 0.27360 0.51517 0.21601 0.51602 0.21399 0.51804 0.25937 0.51804 0.25922 0.51209 0.27308 0.51287 0.25973 0.51291 0.25957 2.4598 -2.4046 -0.1712 3.4441 -80.8100 -97.4833 -96.9650 9.1176 0.9970 1.5097 10.9427 -5.7305 -5.2122 9.1176 0.9970 1.5097 -49.1539 5.3329 1.0404 15.2999 -34.2944 -0.6025 -8.2188 4.1967 -1.3009 7.7560 -5482.7978 -746.4997 -671.6720 104.4885 20.1924 9.6717 10.9768 -1.1658 12.6493 -1196.9851 -1102.2392 -243.0060 17.8062 -0.1127 -15.1226 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335223 0.000000 6.450426 6.544864 0.000000 5.086643 5.173704 1.396419 0.000000 7.531011 7.231080 1.477659 2.510722 0.000000 7.109101 7.602252 1.477553 2.510298 2.513935 0.000000 4.855254 4.308862 2.470522 1.436768 2.923760 3.832599 0.000000 4.187311 4.895640 2.470426 1.436452 3.832764 2.923242 2.452873 0.000000 8.111198 7.628861 2.530660 3.350264 1.546937 3.404381 3.484200 4.656873 0.000000 7.498003 8.171063 2.530754 3.349131 3.405574 1.547115 4.656557 3.482406 4.626615 0.000000 2.396097 2.439432 4.275432 2.879014 5.206802 5.205609 2.459318 2.457919 5.785072 5.783625 0.000000 3.709741 2.908907 3.748258 2.469612 4.323512 4.978717 1.400496 2.816673 4.796331 5.697271 1.420919 0.000000 2.785743 3.719116 3.750330 2.472041 4.981668 4.324012 2.820109 1.401600 5.700215 4.795655 1.420782 2.438131 0.000000 1.408480 1.261048 5.751672 4.355331 6.638784 6.657818 3.793233 3.826795 7.147574 7.175882 1.476974 2.495233 2.546274 0.000000 1.488893 2.730688 7.921564 6.546739 8.958255 8.597471 6.197359 5.675996 9.492203 8.961374 3.762420 4.942270 4.274497 2.450986 0.000000 2.420237 4.225595 8.672181 7.359979 9.850095 9.128403 7.260108 6.269561 10.446170 9.374200 4.806188 6.127991 4.922255 3.727905 1.526173 0.000000 8.403637 8.220099 2.098143 3.351323 1.106409 2.553340 3.941067 4.523876 2.180854 3.112917 6.133992 5.327897 5.772302 7.581603 9.850492 10.671359 0.000000 7.367151 6.818582 2.120432 2.681355 1.105485 3.363213 2.640864 4.063006 2.191082 3.989465 5.006077 3.961898 5.020223 6.359624 8.737085 9.732638 1.766976 0.000000 8.102542 8.484930 2.098028 3.351410 2.552670 1.106335 4.524063 3.941101 3.111381 2.180526 6.133289 5.769945 5.328948 7.594923 9.588012 10.142106 2.323079 3.579329 0.000000 6.684227 7.418819 2.120379 2.681372 3.362715 1.105478 4.062875 2.641266 3.987209 2.191357 5.004346 5.016766 3.962105 6.390318 8.154074 8.570404 3.579701 4.207245 1.767097 0.000000 5.816531 4.945260 2.728577 2.202189 2.584286 4.199567 1.093360 3.455111 2.936861 5.075735 3.436846 2.149887 3.913035 4.644872 7.089674 8.235388 3.626405 2.079670 4.681839 4.613810 0.000000 4.801735 5.839943 2.727445 2.201209 4.198572 2.582666 3.454746 1.093373 5.074841 2.933026 3.435493 3.909626 2.150039 4.694395 6.262805 6.626270 4.680426 4.612993 3.625477 2.080075 4.379137 0.000000 7.477565 6.845097 2.816422 3.177157 2.200166 3.892945 2.988515 4.448128 1.103765 5.210607 5.182153 4.139790 5.283509 6.452510 8.797892 9.819696 3.105664 2.567164 3.808046 4.263301 2.422690 5.036994 0.000000 8.526289 8.267317 2.809117 3.777615 2.197400 3.223798 4.201475 4.892437 1.105057 4.567662 6.302552 5.483852 6.025525 7.684969 9.930926 10.777125 2.534906 3.110718 2.661864 3.660598 3.849414 5.115738 1.784737 0.000000 9.013548 8.335612 3.477097 4.308358 2.194413 4.324617 4.253875 5.672322 1.105886 5.397266 6.649276 5.534705 6.680560 7.967502 10.362089 11.383990 2.520874 2.521050 3.914159 5.008398 3.492048 6.115902 1.792039 1.789934 0.000000 6.710836 7.522265 2.815480 3.174617 3.893069 2.199991 4.446352 2.985618 5.209780 1.103683 5.179650 5.279197 4.138010 6.487710 8.140850 8.501889 3.808313 4.264436 3.105169 2.567814 5.036101 2.418034 5.629957 5.289717 6.028782 0.000000 8.150988 8.603291 2.809881 3.777431 3.226014 2.197515 4.893355 4.200511 4.568778 1.105043 6.303000 6.024533 5.484777 7.704139 9.603965 10.110159 2.663855 3.664381 2.533774 3.110865 5.117838 3.846074 5.291629 4.639539 5.149751 1.784754 0.000000 8.191211 9.060858 3.477250 4.307017 4.326072 2.194696 5.671762 4.251443 5.397322 1.105913 6.646597 6.676850 5.532482 8.003732 9.637436 9.910304 3.916529 5.010883 2.521291 2.520892 6.116849 3.487645 6.029469 5.148672 6.156850 1.792173 1.789853 0.000000 4.055134 2.573000 4.638711 3.464223 4.967594 5.956747 2.171521 3.912036 5.287261 6.689593 2.166436 1.095484 3.425167 2.672840 5.049332 6.397521 5.993776 4.450932 6.679078 6.048632 2.478486 5.004849 4.529428 6.074277 5.874400 6.292433 6.925989 7.698941 0.000000 2.422050 4.026575 4.634422 3.461832 5.954185 4.959825 3.914046 2.166919 6.687347 5.277804 2.171582 3.427863 1.093967 2.766707 3.831232 4.171952 6.675097 6.048057 5.986499 4.442562 5.006896 2.470811 6.292856 6.920688 7.697775 4.519659 6.066946 5.862413 4.324069 0.000000 2.118891 2.671487 8.263747 6.883981 9.230237 9.009366 6.408785 6.125944 9.594147 9.535271 4.074387 5.108169 4.748961 2.706143 1.105579 2.200088 10.187749 9.022901 9.938687 8.536404 7.227142 6.780850 8.803060 10.023301 10.440279 8.795652 10.186479 10.230779 5.073207 4.425329 0.000000 2.119047 2.666508 8.265712 6.885191 9.210870 9.033766 6.409201 6.127124 9.825929 9.301060 4.073796 5.106303 4.750919 2.703858 1.105567 2.200183 10.087564 8.863640 10.045186 8.706098 7.232068 6.777523 9.150911 10.364278 10.630386 8.437431 9.844383 10.038258 5.071477 4.426396 1.786620 0.000000 3.393240 4.861346 9.748216 8.420881 10.897981 10.230031 8.246437 7.361901 11.468182 10.471201 5.787320 7.053893 6.002438 4.587504 2.167582 1.105562 11.735489 10.745197 11.241246 9.671251 9.187736 7.731806 10.805757 11.817728 12.387469 9.587100 11.195259 11.005973 7.214689 5.275860 2.548363 2.549071 0.000000 2.675341 4.652156 8.538097 7.275514 9.757727 8.906833 7.301520 6.114101 10.501173 8.973972 4.906809 6.262293 4.836825 4.008377 2.178947 1.103669 10.498654 9.631751 9.960818 8.389614 8.309807 6.368511 9.973244 10.835634 11.445326 8.032230 9.690148 9.471825 6.633123 4.002153 3.114211 2.549206 1.791393 0.000000 2.674436 4.654791 8.534890 7.273126 9.774841 8.880599 7.300133 6.111550 10.283001 9.215552 4.906340 6.262963 4.833605 4.009302 2.179011 1.103661 10.593894 9.777712 9.851750 8.211522 8.304564 6.370572 9.653308 10.508028 11.267494 8.407073 10.036830 9.674541 6.633819 3.999527 2.549769 3.114308 1.791399 1.790378 0.000000 1.1569258 0.2096978 0.1832953 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= 192 192 192 192 192 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 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= 9045 NPrTT= 45543 LenC2= 7912 LenP2D= 25495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.664386695445 -710.791612474294 -0.127225778848 -710.887408685273 -0.095796210979 -710.176450667530 0.710958017743 -710.964427972806 -0.787977305276 -711.024565921910 -0.060137949105 -711.031409936149 -0.006844014238 -711.031734457107 -0.000324520959 -711.031790232740 -0.000055775633 -711.031795964048 -0.000005731308 -711.032033246818 -0.000237282770 -711.032032989258 0.000000257560 -711.032033531145 -0.000000541887 -711.032033580277 -0.000000049132 -711.032033622096 -0.000000041819 -711.032033623017 -0.000000000921 -711.032033623200 -0.000000000183 -711.032033623226 -0.000000000026 -711.032033623249 -0.000000000023 -711.032033623 19 7.085336665379e+02 -3.817642223413e+03 1.317860371054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 4160749568 MDV= 3966536014 LenX= 3966536014 LenY= 3966496369 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.67749096e-01 -9.46055813e-01 -6.73447746e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007745905 -0.021204760 -0.001756693 -0.019205023 0.026775667 0.002098921 -0.008550583 0.001837820 0.000068689 0.027598822 -0.004736229 -0.000310356 0.004572494 0.002950571 -0.000689124 0.003472437 -0.004245486 0.000422402 -0.008947284 0.017235556 0.005889150 -0.012800258 -0.012407962 -0.005581661 0.003105417 -0.004706356 0.012073091 0.003987809 0.003420771 -0.012191529 -0.009335913 -0.004235371 -0.000110331 0.009575783 0.013993521 0.003135257 0.011468017 -0.019387415 -0.003624782 0.013709901 0.000902358 -0.000037794 -0.025803241 -0.000274335 0.000135601 0.006791461 -0.006687645 -0.000602749 0.006617680 0.002903350 -0.003978567 -0.004530141 0.005445595 0.000783460 0.005391107 -0.004793979 0.004072641 -0.006026308 -0.003871602 -0.000675849 0.005549723 0.002463856 -0.000477037 0.004657655 -0.004094836 0.000349667 -0.005835697 -0.000797156 0.001721847 0.002796363 -0.005286642 -0.003022286 0.005089426 0.000511035 0.007717926 -0.005222117 0.002546761 -0.001548343 0.004342497 0.004200638 0.002875482 0.004498381 -0.002133459 -0.007811436 -0.006557156 0.003314725 -0.000501472 -0.007600390 0.000743563 0.000825823 -0.002322642 0.006989155 0.003989687 -0.002252448 0.007565470 -0.002919413 -0.006442689 0.001105301 0.000076381 0.000222594 -0.002524721 -0.006174407 0.000238417 -0.003517761 0.005777806 0.027598822 0.007894937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.060285363918 -711.060320204245 -0.000034840327 -711.060319435891 0.000000768355 -711.060320389168 -0.000000953277 -711.060320399459 -0.000000010291 -711.060320406872 -0.000000007413 -711.060320407852 -0.000000000980 -711.060320407956 -0.000000000104 -711.060320407941 0.000000000015 -711.060320408 9 7.074492995416e+02 -3.779837445632e+03 1.299621912379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153755. IVT= 139004 IEndB= 139004 NGot= 4160749568 MDV= 3966536014 LenX= 3966536014 LenY= 3966496369 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= 19701 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 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 -18.782589 -18.733746 -14.026928 -10.004162 -9.952369 -9.942835 -9.942575 -9.941751 -9.902438 -9.901555 -9.901258 -9.898590 -9.898352 -9.896711 -9.896254 -9.886061 -0.980613 -0.902978 -0.874197 -0.769116 -0.709404 -0.704877 -0.685869 -0.670663 -0.651862 -0.594896 -0.588491 -0.561839 -0.540250 -0.521846 -0.495503 -0.478138 -0.454025 -0.443887 -0.419250 -0.413381 -0.406949 -0.392955 -0.383843 -0.379406 -0.371536 -0.365509 -0.362057 -0.360574 -0.350357 -0.341252 -0.339745 -0.334593 -0.325548 -0.324308 -0.315082 -0.312339 -0.303607 -0.293261 -0.280158 -0.250955 -0.235383 -0.222137 -0.205957 -0.168931 -0.058634 -0.031920 0.026962 0.067136 0.074866 0.079458 0.084238 0.093393 0.100096 0.101168 0.115700 0.116965 0.119604 0.127648 0.129445 0.141431 0.150613 0.153795 0.160945 0.164874 0.171512 0.173339 0.177660 0.181486 0.184917 0.193185 0.197016 0.200193 0.200779 0.212230 0.221504 0.225834 0.231532 0.242315 0.248161 0.254902 0.263013 0.274695 0.275473 0.279861 0.285082 0.294194 0.301140 0.308443 0.311075 0.315799 0.324927 0.335366 0.346380 0.353058 0.356954 0.365176 0.377883 0.381686 0.388076 0.390443 0.403260 0.408732 0.426500 0.430195 0.442079 0.444704 0.453915 0.464214 0.472236 0.477169 0.487712 0.497909 0.522431 0.532985 0.537763 0.572016 0.583554 0.620810 0.639485 0.649680 0.676454 0.713924 0.720478 0.732932 0.743049 0.793465 0.824338 0.847128 0.855243 0.870930 0.874686 0.879296 0.888323 0.927921 0.933048 0.954392 0.964921 0.978347 0.988956 1.010028 1.020429 1.037521 1.051706 1.073914 1.081296 1.083852 1.087102 1.090637 1.091544 1.100059 1.113108 1.125510 1.132384 1.157049 1.174374 1.213666 1.229990 1.268905 1.280163 1.324145 1.393924 1.448865 1.495049 1.558405 1.692544 1.776273 22.289747 22.505505 22.507397 22.515692 22.523300 22.581158 22.601905 22.611906 22.628078 22.636003 22.681185 22.755518 22.797766 31.555896 41.537528 41.580098 29.115868 29.117352 22.046770 15.956357 15.957440 15.959042 15.959069 15.959833 15.954153 15.953467 15.954336 15.954300 15.954434 15.957133 15.957131 15.956655 2.472191 2.799904 1.803104 1.527540 1.398987 1.582756 1.529716 1.614948 1.574664 1.571243 1.379689 1.564463 1.474827 1.565001 1.428738 1.259963 1.406795 1.350007 1.088428 1.118381 1.136258 1.363973 1.575719 1.283848 1.722791 1.212223 1.255876 1.289673 1.392694 1.232524 1.177650 1.201128 1.460610 1.115579 1.247948 1.114997 1.242093 1.558409 1.987899 1.425614 2.170738 1.232732 2.449879 1.649112 1.912044 1.373487 1.915878 1.509673 1.817417 1.103453 1.553103 0.953914 1.126073 1.265711 1.273592 1.153224 1.383261 1.331662 1.679580 1.107631 0.974812 0.949408 1.113736 1.107754 1.415715 1.068417 1.304572 1.402958 1.371308 1.188208 1.389838 1.249838 1.400570 1.443452 1.855134 1.375976 1.551700 1.348118 1.279504 1.629259 1.148825 1.523298 1.387626 1.453968 1.371214 1.385995 1.692724 1.283107 1.598492 1.777742 1.759985 1.718324 1.893317 1.510290 1.711667 1.440378 2.129966 2.036558 2.032022 1.765055 2.380054 1.988898 2.098865 2.058832 2.047619 2.293067 2.119319 1.857005 2.372288 1.829297 1.820725 2.366178 2.106932 1.832377 2.128834 2.258457 2.295211 2.251726 3.274087 2.427328 1.857073 2.126724 2.418698 2.665588 2.655811 2.328853 2.451229 2.498235 2.745244 2.928191 2.991401 2.966111 2.811862 2.925173 2.943438 2.975776 2.982825 2.910213 2.973621 2.835100 2.639524 2.618072 3.080838 2.477394 2.566363 2.695760 2.671055 2.640241 2.738616 2.661827 2.599255 2.782241 2.725400 2.731224 2.903905 2.753187 2.609363 3.027877 2.672748 2.845464 2.821121 2.800885 2.985172 4.141286 5.056493 5.406415 57.411137 57.406870 57.406693 57.408000 57.409076 57.406792 57.393796 57.385720 57.382178 57.383083 57.391775 57.401027 57.382287 80.070397 105.849154 105.840190 7.074492995416D+02 PT2542.500S 2017-06-12T20:09:23.000+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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.265827 -0.256922 -0.223124 0.532182 -0.398444 -0.396282 -0.409378 -0.405739 -0.657767 -0.657466 0.222075 -0.362338 -0.335614 0.179607 -0.221357 -0.685381 0.210326 0.230091 0.209968 0.228780 0.248829 0.246432 0.231020 0.213273 0.212428 0.231191 0.213857 0.211697 0.268821 0.269985 0.222588 0.222743 0.214827 0.227401 0.227519 0.00000 -9.94283 -9.94258 -9.94175 -9.90244 -9.90156 -9.90126 -9.89859 -9.89835 -9.89671 -9.89625 -9.88606 -0.98061 -0.90298 -0.87420 -0.76912 -0.70940 -0.70488 -0.68587 -0.67066 -0.65186 -0.59490 -0.58849 -0.56184 -0.54025 -0.52185 -0.49550 -0.47814 -0.45402 -0.44389 -0.41925 -0.41338 -0.40695 -0.39295 -0.38384 -0.37941 -0.37154 -0.36551 -0.36206 -0.36057 -0.35036 -0.34125 -0.33975 -0.33459 -0.32555 -0.32431 -0.31508 -0.31234 -0.30361 -0.29326 -0.28016 -0.25095 -0.23538 -0.22214 -0.20596 -0.16893 -0.05863 -0.03192 0.02696 0.06714 0.07487 0.07946 0.08424 0.09339 0.10010 0.10117 0.11570 0.11697 0.11960 0.12765 0.12945 0.14143 0.15061 0.15379 0.16095 0.16487 0.17151 0.17334 0.17766 0.18149 0.18492 0.19319 0.19702 0.20019 0.20078 0.21223 0.22150 0.22583 0.23153 0.24231 0.24816 0.25490 0.26301 0.27470 0.27547 0.27986 0.28508 0.29419 0.30114 0.30844 0.31107 0.31580 0.32493 0.33537 0.34638 0.35306 0.35695 0.36518 0.37788 0.38169 0.38808 0.39044 0.40326 0.40873 0.42650 0.43020 0.44208 0.44470 0.45391 0.46421 0.47224 0.47717 0.48771 0.49791 0.52243 0.53299 0.53776 0.57202 0.58355 0.62081 0.63948 0.64968 0.67645 0.71392 0.72048 0.73293 0.74305 0.79347 0.82434 0.84713 0.85524 0.87093 0.87469 0.87930 0.88832 0.92792 0.93305 0.95439 0.96492 0.97835 0.98896 1.01003 1.02043 1.03752 1.05171 1.07391 1.08130 1.08385 1.08710 1.09064 1.09154 1.10006 1.11311 1.12551 1.13238 1.15705 1.17437 1.21367 1.22999 1.26890 1.28016 1.32414 1.39392 1.44887 1.49505 1.55841 1.69254 1.77627 22.28975 22.50550 22.50740 22.51569 22.52330 22.58116 22.60190 22.61191 22.62808 22.63600 22.68119 22.75552 22.79777 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85928 0.94870 0.90489 1.00034 1.20233 1.21149 0.20775 0.40999 0.42012 1.13252 0.85918 0.97269 0.85919 1.25950 1.06266 1.05622 0.40627 0.33167 0.33622 1.15911 0.83116 0.80902 0.72485 0.94199 1.03810 1.10886 0.04072 0.18940 0.31071 1.17444 0.81410 0.76946 0.31172 0.83660 0.86730 0.85516 -0.10100 0.00127 0.01090 1.17432 0.81428 0.73354 0.63795 0.87464 0.87999 0.87785 0.15381 0.15913 0.09296 1.17432 0.81428 0.73355 0.63772 0.92472 0.85276 0.85504 0.19142 0.14196 0.07293 1.17430 0.81409 0.74440 0.53341 0.92756 0.85894 0.85366 0.07276 0.18480 0.19605 1.17430 0.81409 0.74428 0.52980 0.91482 0.86400 0.86105 0.03237 0.20716 0.21203 1.17425 0.81437 0.72638 0.68058 0.92384 0.91640 0.86597 0.22674 0.20689 0.12480 1.17425 0.81437 0.72638 0.68062 0.92823 0.91801 0.85988 0.23610 0.20802 0.11486 1.17427 0.81396 0.74756 0.45686 0.88166 0.87932 0.87375 -0.05782 -0.01678 0.01681 1.17441 0.81395 0.75277 0.57988 0.92483 0.84457 0.83290 0.08057 0.18797 0.19253 1.17441 0.81394 0.75213 0.58312 0.93545 0.83976 0.82756 0.08440 0.17772 0.17883 1.17461 0.81383 0.80164 0.24195 0.90729 0.77269 0.76978 0.06316 0.14031 0.14501 1.17443 0.81423 0.74979 0.59326 0.66710 0.95320 0.95513 0.03046 0.13555 0.14313 1.17422 0.81436 0.72612 0.68087 0.91326 0.90032 0.90439 0.19633 0.18074 0.18722 0.51634 0.26156 0.51568 0.25628 0.51636 0.26110 0.51577 0.25683 0.51804 0.25271 0.51824 0.25420 0.51024 0.24794 0.51007 0.27294 0.50884 0.27486 0.51034 0.24830 0.51004 0.27240 0.50887 0.27520 0.51140 0.22573 0.51292 0.22387 0.51321 0.26241 0.51317 0.26231 0.50785 0.28387 0.50910 0.26352 0.50910 0.26348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.297295 -0.276128 -0.153919 0.460050 -0.398459 -0.398706 -0.359965 -0.353899 -0.660218 -0.660724 0.230390 -0.384361 -0.367323 0.169724 -0.216279 -0.677829 0.222107 0.228039 0.222540 0.227407 0.229254 0.227558 0.241820 0.216991 0.216296 0.241369 0.217560 0.215932 0.262870 0.263214 0.224380 0.224522 0.208289 0.227377 0.227416 0.00000 1.78042185e+00 -6.96814181e-01 -6.83570803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5254 -1.7711 -1.7375 5.1609 -74.7261 -96.8714 -98.2608 6.0679 6.2240 1.8668 15.2267 -6.9187 -8.3080 6.0679 6.2240 1.8668 -15.6605 28.1082 -36.6457 9.0072 -17.3380 -32.9106 8.3163 7.4284 -15.0818 19.9368 -5657.2608 -551.7503 -918.3473 42.1176 54.2301 -60.6053 -211.5313 -17.1899 -212.9214 -1157.9831 -1239.4169 -237.2696 -89.8226 1.8020 -3.9877 0 -711.0603204 5.112E-9 3.586E-5 11.3206538,-5.1438475,-6.1768063,4.5113195,4.6274003,1.3879401 C01 [X(C13H19N1O2)] 1.7804219 -0.6968142 -0.6835708 @ 0.000045929 -0.000047998 -0.000037924 0.000029090 -0.000043971 -0.000053121 -0.000044770 0.000022097 0.000005264 0.000012196 -0.000033117 0.000018978 0.000046777 -0.000006734 0.000057512 0.000051447 -0.000013197 -0.000065004 0.000066828 0.000020210 -0.000043627 0.000050782 -0.000042089 -0.000000326 -0.000006549 0.000010032 -0.000055919 0.000003907 -0.000012191 0.000052984 -0.000052872 0.000074901 0.000042090 -0.000064310 -0.000045130 -0.000046338 -0.000092938 0.000035561 0.000042340 0.000025295 0.000039352 0.000084727 -0.000123364 0.000077573 0.000049176 -0.000034844 0.000061853 0.000048757 -0.000010712 -0.000015281 0.000009190 -0.000000852 0.000018520 -0.000001264 -0.000007538 0.000016891 -0.000015937 0.000017295 -0.000016722 0.000006331 -0.000018491 -0.000001774 0.000016650 -0.000047718 0.000023500 -0.000006091 0.000005869 -0.000010192 0.000015021 0.000009130 -0.000001546 0.000002711 -0.000008997 -0.000013821 0.000018238 0.000000689 0.000005524 -0.000021417 0.000003311 -0.000001605 -0.000005210 -0.000011575 0.000012293 -0.000018131 0.000041549 0.000012500 0.000018135 0.000049004 -0.000023269 -0.000029241 0.000016231 -0.000035421 -0.000022848 0.000018613 -0.000024984 -0.000016227 0.000012695 -0.000007663 -0.000008425 0.000009040 -0.000018118 -0.000016918 0.000009852 -0.000015987 -0.000024136 202.1445999999999 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000082517 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18904.inp" -scrdir="/scratch/" chk=000082517-Freq.chk nprocshared=8 mem=31GB #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 000082517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000124 0.000050 0.036089 0.013876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.002583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.7058860254 198 460 198 60 60 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335224 0.000000 6.450425 6.544865 0.000000 5.086643 5.173704 1.396418 0.000000 7.531010 7.231080 1.477659 2.510721 0.000000 7.109100 7.602252 1.477553 2.510298 2.513935 0.000000 4.855253 4.308862 2.470523 1.436768 2.923760 3.832599 0.000000 4.187311 4.895641 2.470426 1.436452 3.832764 2.923242 2.452874 0.000000 8.111197 7.628861 2.530660 3.350264 1.546938 3.404381 3.484200 4.656873 0.000000 7.498003 8.171063 2.530754 3.349131 3.405573 1.547115 4.656558 3.482406 4.626615 0.000000 2.396097 2.439432 4.275432 2.879014 5.206802 5.205609 2.459318 2.457920 5.785072 5.783626 0.000000 3.709741 2.908908 3.748257 2.469612 4.323511 4.978716 1.400495 2.816673 4.796331 5.697270 1.420919 0.000000 2.785742 3.719118 3.750330 2.472041 4.981668 4.324011 2.820109 1.401600 5.700215 4.795654 1.420783 2.438132 0.000000 1.408480 1.261049 5.751672 4.355332 6.638783 6.657817 3.793233 3.826795 7.147573 7.175882 1.476974 2.495234 2.546274 0.000000 1.488894 2.730689 7.921564 6.546739 8.958255 8.597471 6.197359 5.675996 9.492203 8.961374 3.762420 4.942271 4.274497 2.450986 0.000000 2.420237 4.225596 8.672181 7.359979 9.850095 9.128403 7.260107 6.269561 10.446170 9.374200 4.806188 6.127991 4.922255 3.727905 1.526173 0.000000 8.403637 8.220100 2.098143 3.351323 1.106410 2.553339 3.941068 4.523876 2.180855 3.112916 6.133993 5.327897 5.772302 7.581603 9.850492 10.671359 0.000000 7.367150 6.818582 2.120432 2.681355 1.105485 3.363213 2.640864 4.063006 2.191082 3.989464 5.006077 3.961897 5.020223 6.359623 8.737085 9.732637 1.766977 0.000000 8.102542 8.484931 2.098028 3.351410 2.552671 1.106335 4.524063 3.941101 3.111382 2.180526 6.133289 5.769945 5.328948 7.594923 9.588012 10.142106 2.323079 3.579329 0.000000 6.684227 7.418819 2.120379 2.681372 3.362715 1.105478 4.062876 2.641265 3.987209 2.191356 5.004346 5.016766 3.962105 6.390318 8.154074 8.570405 3.579701 4.207245 1.767096 0.000000 5.816530 4.945260 2.728577 2.202189 2.584286 4.199567 1.093360 3.455111 2.936862 5.075735 3.436846 2.149886 3.913035 4.644872 7.089674 8.235388 3.626406 2.079670 4.681839 4.613810 0.000000 4.801735 5.839944 2.727444 2.201209 4.198571 2.582666 3.454746 1.093373 5.074841 2.933025 3.435493 3.909626 2.150039 4.694395 6.262805 6.626270 4.680426 4.612993 3.625477 2.080075 4.379137 0.000000 7.477565 6.845098 2.816423 3.177158 2.200166 3.892946 2.988516 4.448129 1.103764 5.210607 5.182154 4.139790 5.283510 6.452510 8.797893 9.819696 3.105665 2.567164 3.808046 4.263302 2.422690 5.036995 0.000000 8.526289 8.267318 2.809118 3.777615 2.197401 3.223799 4.201476 4.892437 1.105057 4.567662 6.302553 5.483852 6.025526 7.684969 9.930926 10.777126 2.534907 3.110719 2.661865 3.660598 3.849415 5.115738 1.784737 0.000000 9.013548 8.335612 3.477097 4.308357 2.194413 4.324616 4.253875 5.672322 1.105886 5.397265 6.649276 5.534704 6.680560 7.967502 10.362089 11.383990 2.520874 2.521050 3.914158 5.008397 3.492048 6.115902 1.792038 1.789933 0.000000 6.710836 7.522265 2.815480 3.174618 3.893069 2.199991 4.446353 2.985618 5.209781 1.103683 5.179650 5.279197 4.138010 6.487710 8.140850 8.501889 3.808313 4.264436 3.105169 2.567814 5.036101 2.418034 5.629957 5.289717 6.028781 0.000000 8.150988 8.603291 2.809881 3.777431 3.226013 2.197514 4.893356 4.200511 4.568778 1.105043 6.303000 6.024533 5.484776 7.704139 9.603965 10.110159 2.663854 3.664380 2.533774 3.110864 5.117838 3.846074 5.291629 4.639539 5.149750 1.784755 0.000000 8.191211 9.060859 3.477250 4.307017 4.326072 2.194696 5.671763 4.251443 5.397322 1.105913 6.646597 6.676849 5.532481 8.003732 9.637437 9.910304 3.916528 5.010882 2.521291 2.520892 6.116849 3.487645 6.029470 5.148672 6.156849 1.792172 1.789853 0.000000 4.055135 2.573000 4.638711 3.464223 4.967594 5.956747 2.171521 3.912037 5.287260 6.689593 2.166437 1.095485 3.425168 2.672840 5.049333 6.397521 5.993777 4.450932 6.679078 6.048633 2.478486 5.004849 4.529428 6.074278 5.874400 6.292434 6.925989 7.698941 0.000000 2.422050 4.026575 4.634422 3.461832 5.954185 4.959825 3.914046 2.166919 6.687347 5.277804 2.171582 3.427863 1.093967 2.766707 3.831232 4.171952 6.675097 6.048057 5.986499 4.442562 5.006896 2.470811 6.292856 6.920689 7.697775 4.519659 6.066946 5.862413 4.324070 0.000000 2.118891 2.671487 8.263747 6.883981 9.230236 9.009365 6.408784 6.125944 9.594146 9.535271 4.074386 5.108169 4.748961 2.706143 1.105579 2.200089 10.187749 9.022900 9.938687 8.536404 7.227141 6.780849 8.803060 10.023301 10.440278 8.795652 10.186479 10.230779 5.073207 4.425329 0.000000 2.119048 2.666508 8.265711 6.885191 9.210869 9.033765 6.409201 6.127123 9.825928 9.301060 4.073796 5.106303 4.750919 2.703858 1.105566 2.200183 10.087564 8.863639 10.045186 8.706098 7.232067 6.777523 9.150911 10.364278 10.630386 8.437431 9.844382 10.038258 5.071476 4.426396 1.786621 0.000000 3.393240 4.861346 9.748216 8.420880 10.897980 10.230030 8.246437 7.361901 11.468181 10.471201 5.787320 7.053893 6.002438 4.587504 2.167581 1.105562 11.735489 10.745196 11.241245 9.671251 9.187735 7.731806 10.805757 11.817728 12.387468 9.587100 11.195259 11.005973 7.214690 5.275860 2.548363 2.549071 0.000000 2.675341 4.652156 8.538097 7.275514 9.757727 8.906833 7.301520 6.114101 10.501173 8.973972 4.906809 6.262294 4.836825 4.008377 2.178947 1.103668 10.498654 9.631750 9.960818 8.389615 8.309807 6.368511 9.973244 10.835634 11.445326 8.032230 9.690148 9.471826 6.633123 4.002153 3.114211 2.549206 1.791393 0.000000 2.674436 4.654791 8.534889 7.273126 9.774840 8.880599 7.300133 6.111551 10.283001 9.215552 4.906340 6.262963 4.833605 4.009302 2.179011 1.103662 10.593894 9.777712 9.851751 8.211523 8.304563 6.370572 9.653308 10.508028 11.267494 8.407073 10.036830 9.674541 6.633820 3.999527 2.549769 3.114308 1.791399 1.790378 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:9,10,16,5,6,15,12,13,7,8,11,4,14,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:35OO1NC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;;s7s11;s8s11;s1s2s11;s1;s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1569256 0.2096978 0.1832953 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= 9045 NPrTT= 45543 LenC2= 7912 LenP2D= 25495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.712507395784 -710.713778279109 -0.001270883325 -710.909519604843 -0.195741325734 -710.279952861786 0.629566743057 -711.008865999404 -0.728913137618 -711.057360912680 -0.048494913276 -711.059960301573 -0.002599388893 -711.060172271375 -0.000211969802 -711.060205423848 -0.000033152474 -711.060210803674 -0.000005379825 -711.060320191810 -0.000109388136 -711.060320330739 -0.000000138929 -711.060320344996 -0.000000014257 -711.060320451151 -0.000000106156 -711.060320470875 -0.000000019724 -711.060320471473 -0.000000000597 -711.060320471559 -0.000000000086 -711.060320471530 0.000000000029 -711.060320472 18 7.074492349543e+02 -3.779837348985e+03 1.299621907534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154087. IVT= 139336 IEndB= 139336 NGot= 4160749568 MDV= 3966535682 LenX= 3966535682 LenY= 3966496037 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= 19701 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025019. 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= 19701 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= 8.28D-15 1.00D-09 XBig12= 6.94D+02 2.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 2.40D+02 2.61D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 6.44D-01 7.35D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.77D-04 1.31D-03. 57 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.75D-08 1.68D-05. 6 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 2.22D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 8.79D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.25D-15 Solved reduced A of dimension 485 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.749 -7.673 154.768 -1.577 7.763 95.333 470.865 -39.243 298.620 -6.914 32.242 151.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.100S 2017-06-12T20:12:36.000+02:00 -18.78259 -18.73374 -14.02692 -10.00416 -9.95236 -9.94283 -9.94258 -9.94175 -9.90245 -9.90156 -9.90126 -9.89859 -9.89836 -9.89671 -9.89625 -9.88606 -0.98061 -0.90298 -0.87419 -0.76912 -0.70940 -0.70488 -0.68587 -0.67066 -0.65186 -0.59489 -0.58849 -0.56184 -0.54025 -0.52185 -0.49551 -0.47814 -0.45403 -0.44389 -0.41925 -0.41338 -0.40695 -0.39295 -0.38384 -0.37941 -0.37154 -0.36551 -0.36206 -0.36057 -0.35036 -0.34125 -0.33974 -0.33459 -0.32555 -0.32431 -0.31508 -0.31234 -0.30361 -0.29326 -0.28016 -0.25095 -0.23538 -0.22213 -0.20596 -0.16893 -0.05863 -0.03192 0.02696 0.06713 0.07487 0.07945 0.08424 0.09339 0.10010 0.10117 0.11569 0.11696 0.11960 0.12764 0.12944 0.14143 0.15061 0.15379 0.16095 0.16489 0.17151 0.17334 0.17766 0.18148 0.18492 0.19318 0.19702 0.20019 0.20077 0.21222 0.22150 0.22583 0.23152 0.24230 0.24815 0.25489 0.26301 0.27470 0.27548 0.27986 0.28510 0.29420 0.30113 0.30841 0.31107 0.31579 0.32494 0.33538 0.34637 0.35306 0.35694 0.36516 0.37789 0.38169 0.38800 0.39044 0.40321 0.40877 0.42651 0.43020 0.44207 0.44470 0.45390 0.46420 0.47224 0.47714 0.48773 0.49791 0.52242 0.53306 0.53777 0.57206 0.58356 0.62079 0.63948 0.64970 0.67651 0.71393 0.72046 0.73295 0.74305 0.79348 0.82437 0.84713 0.85522 0.87093 0.87469 0.87930 0.88833 0.92792 0.93304 0.95437 0.96492 0.97834 0.98895 1.01001 1.02043 1.03752 1.05167 1.07391 1.08130 1.08386 1.08712 1.09063 1.09155 1.10008 1.11312 1.12551 1.13238 1.15706 1.17438 1.21366 1.22998 1.26891 1.28017 1.32414 1.39394 1.44886 1.49504 1.55843 1.69252 1.77628 22.28975 22.50551 22.50740 22.51569 22.52330 22.58116 22.60191 22.61191 22.62808 22.63600 22.68119 22.75552 22.79777 31.55590 41.53753 41.58010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.297314 -0.276120 -0.154070 0.460383 -0.398512 -0.398680 -0.360021 -0.353996 -0.660232 -0.660755 0.230448 -0.384358 -0.367475 0.169687 -0.216298 -0.677701 0.222130 0.228047 0.222549 0.227396 0.229242 0.227589 0.241818 0.216994 0.216300 0.241377 0.217568 0.215939 0.262899 0.263288 0.224380 0.224517 0.208258 0.227345 0.227377 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 O O N C C C C C C C C C C C C C -0.297314 -0.276120 -0.154070 0.460383 0.051665 0.051265 -0.130779 -0.126408 0.014880 0.014129 0.230448 -0.121459 -0.104187 0.169687 0.232600 -0.014721 0.00000 -1.75618893e+00 9.97056046e-01 2.09699687e-01 2.71748928e+02 -7.67327176e+00 1.54768164e+02 -1.57726245e+00 7.76306089e+00 9.53330654e+01 -6.5142 -3.8757 0.0004 0.0006 0.0007 7.8129 33.7270 52.1953 59.6552 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 33.4827 52.1769 59.5314 69.9047 78.2547 98.8051 102.2590 113.3323 142.0167 191.9328 210.6614 225.2075 247.0464 256.1275 276.6743 309.6230 324.7479 353.8691 403.9665 420.5640 448.5578 483.0341 508.3510 543.6423 574.8900 630.9105 678.1701 710.4805 753.5819 783.8698 786.2771 797.2627 800.3836 813.5816 832.1855 851.8909 891.6987 923.8437 971.8658 981.9676 991.3767 1013.7966 1025.5787 1060.6623 1073.6833 1077.9348 1094.9602 1111.5499 1130.4051 1136.7422 1161.4898 1191.7570 1202.6677 1247.8949 1262.2483 1268.8637 1288.0066 1314.3161 1340.7351 1350.2870 1360.1026 1373.4945 1387.7447 1390.2567 1399.7159 1402.5429 1446.5785 1463.9968 1467.0920 1468.5478 1474.9347 1477.4115 1482.6711 1488.1494 1493.3109 1505.4539 1526.1569 1552.8638 1608.7196 1629.6854 2983.7067 2984.2639 2991.3112 2992.8501 2996.9808 3003.8571 3040.1399 3045.5837 3060.3280 3080.2716 3080.4059 3089.1347 3091.8193 3093.7049 3103.5038 3144.0583 3151.8503 3167.5279 3174.9651 3.5947 3.5659 2.6653 3.5830 3.4871 2.9220 2.9614 3.4391 3.1109 1.6687 1.0434 1.8695 1.3212 4.1379 2.7673 3.9121 2.9672 3.6428 3.6523 3.0116 2.7000 3.6806 3.0431 3.0611 3.8411 7.0709 4.0444 4.7896 4.5237 1.8984 1.1345 2.0277 1.1053 1.2683 1.8104 3.8838 2.3007 2.1547 1.3491 1.3456 3.3854 3.1116 2.3045 5.1734 2.1618 1.8194 1.6722 2.1990 1.4855 1.4638 1.9336 1.2015 2.3466 1.1351 2.6354 1.3820 1.2140 1.3466 1.2786 1.3418 1.4215 4.1766 1.2135 1.2543 1.3037 1.9742 3.9784 1.0406 1.0472 1.0436 1.0564 1.0635 1.0481 1.0739 1.0883 1.2748 2.3269 7.0993 10.7222 6.3752 1.0357 1.0357 1.0604 1.0358 1.0609 1.0581 1.1028 1.1023 1.1065 1.0998 1.0995 1.0985 1.1012 1.1009 1.1022 1.0878 1.0868 1.0947 1.0962 0.0024 0.0057 0.0056 0.0103 0.0126 0.0168 0.0182 0.0260 0.0370 0.0362 0.0273 0.0559 0.0475 0.1599 0.1248 0.2210 0.1844 0.2688 0.3512 0.3138 0.3201 0.5060 0.4633 0.5330 0.7479 1.6583 1.0959 1.4245 1.5136 0.6873 0.4132 0.7594 0.4172 0.4946 0.7387 1.6606 1.0778 1.0835 0.7508 0.7645 1.9604 1.8842 1.4281 3.4291 1.4683 1.2455 1.1812 1.6008 1.1184 1.1144 1.5369 1.0054 1.9997 1.0415 2.4739 1.3109 1.1866 1.3705 1.3541 1.4414 1.5493 4.6422 1.3769 1.4284 1.5049 2.2881 4.9050 1.3140 1.3280 1.3260 1.3540 1.3677 1.3576 1.4012 1.4299 1.7023 3.1932 10.0863 16.3491 9.9759 5.4322 5.4346 5.5904 5.4663 5.6144 5.6249 6.0053 6.0242 6.1056 6.1481 6.1471 6.1760 6.2022 6.2081 6.2550 6.3354 6.3613 6.4713 6.5107 1.4641 0.0955 0.1475 0.6675 0.8545 0.2305 2.0318 0.3563 4.0209 1.1123 0.6643 1.9504 0.3201 1.7510 2.1480 4.9075 0.2634 9.0341 7.0706 0.3993 2.2990 5.2860 9.2418 0.2393 9.6158 1.6145 26.3944 1.0372 14.6185 32.3203 3.7126 3.2082 1.4453 1.9185 59.0561 8.3747 0.0022 4.2063 1.9448 1.8647 26.9779 47.5423 28.0813 454.0752 12.4788 13.1139 18.1157 1.5685 0.7359 5.1580 45.8606 281.2840 41.3737 0.0498 408.2024 14.9002 3.4921 6.7657 16.7751 87.2979 5.3908 8.9404 2.0079 37.9746 34.0759 87.0915 8.9347 11.4501 7.6882 10.9761 6.4565 0.0802 0.0116 16.1621 31.2043 29.6259 169.2016 12.3850 410.3093 342.4830 29.2556 27.2736 51.9978 26.6261 51.1196 29.4825 5.6816 12.2519 11.4030 7.5006 81.3539 39.2797 15.5443 68.6088 48.4748 2.0474 9.7754 23.2798 9.6615 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 -0.01 0.02 -0.11 -0.01 0.00 0.00 -0.01 0.01 -0.05 -0.01 -0.03 0.13 0.00 0.02 -0.03 -0.01 0.01 -0.05 0.00 0.02 -0.10 0.12 0.01 0.21 -0.05 -0.03 -0.07 -0.01 0.02 -0.09 -0.01 0.02 -0.08 0.00 0.02 -0.11 -0.01 0.01 -0.08 -0.01 -0.02 0.07 0.00 -0.07 0.26 -0.06 -0.07 0.19 -0.08 -0.07 0.13 0.02 0.03 0.01 0.03 0.05 -0.07 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