Gaussian 09 GINC-KIMIK2065 CBGUSER 000179957 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10587.inp" -scrdir="/scratch/" chk=000179957.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179957 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 6 10 7 4 5 7 6 9 18 8 11 19 20 10 12 13 21 22 23 24 25 14 15 17 26 27 16 28 16 29 30 31 32 33 34 35 36 1.4384 1.4335 1.2202 1.4998 1.4541 1.3969 1.5431 1.5272 1.1283 1.4105 1.4152 1.1027 1.1051 1.5276 1.506 1.4043 1.0957 1.0975 1.0998 1.1096 1.1069 1.401 1.4936 1.5286 1.1089 1.1089 1.3943 1.0886 1.397 1.0881 1.0972 1.1027 1.101 1.0894 1.1046 1.0934 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 4 4 5 3 3 3 6 6 9 3 3 8 1 1 1 4 4 19 2 2 3 5 5 12 4 4 4 21 21 22 1 1 1 7 7 24 5 5 14 8 8 8 17 17 26 8 8 16 11 11 16 11 11 11 30 30 31 13 13 14 12 12 12 34 34 35 1 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 10 5 7 7 6 9 18 9 18 18 8 11 11 4 19 20 19 20 20 3 10 10 12 13 13 21 22 23 22 23 23 7 24 25 24 25 25 14 15 15 17 26 27 26 27 27 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 112.5382 116.6916 122.47 119.6886 109.0269 111.6555 107.3024 110.1253 109.0756 109.5821 119.62 119.4758 120.9039 108.7799 110.277 102.5482 112.8706 112.0391 109.832 122.0642 120.0617 117.8008 122.3026 118.6774 119.008 111.3419 112.2163 111.5396 107.8674 107.1485 106.4433 114.6316 102.7171 109.4433 110.5514 109.8289 109.3992 118.8948 121.2017 119.8949 110.2636 110.2877 110.9564 110.035 109.691 105.5073 120.6892 119.4672 119.8391 120.4468 119.823 119.7259 112.7689 110.3092 112.0935 107.0167 107.3116 107.0366 120.3539 119.8919 119.752 110.8803 111.6017 111.67 107.8265 106.5919 108.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 10 6 6 6 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 9 9 9 18 18 18 3 3 3 6 6 6 18 18 18 3 3 11 11 3 3 8 8 2 2 2 3 3 3 5 5 5 13 13 13 5 5 12 12 5 5 15 15 5 5 5 14 14 14 8 8 8 26 26 26 27 27 27 8 8 28 28 11 11 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 10 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 4 19 20 7 24 25 6 9 18 6 9 18 8 11 8 11 2 10 2 10 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 12 13 12 13 14 15 14 15 1 24 25 1 24 25 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 33 14 33 13 33 13 33 66.9802 -57.301 -174.2219 -47.082 -167.0405 76.8073 -164.5337 -42.628 77.4637 27.7771 149.6827 -90.2256 105.5622 -74.2407 -86.3882 93.8089 173.7141 -9.3984 6.3808 -176.7318 -54.6944 68.0376 -167.3518 -177.5215 -54.7895 69.821 62.1862 -175.0817 -50.4712 -177.7166 -56.6924 62.6435 -56.4462 64.578 -176.0861 63.54 -175.4358 -56.0999 3.438 -177.8356 -176.7619 1.9644 177.6503 -3.4187 -2.15 176.781 -165.7804 -50.2792 70.5359 17.2672 132.7684 -106.4165 93.9794 -144.2966 -27.7571 -84.7428 36.9811 153.5206 -0.6006 -179.8257 178.1684 -1.0566 0.9666 -179.7867 -177.9787 1.268 174.1889 -66.2232 52.946 -6.8907 112.6972 -128.1336 -54.3916 -174.6203 64.3226 -176.2652 63.5061 -57.551 68.0918 -52.1368 -173.194 -0.5582 179.9907 178.664 -0.7871 0.3699 179.8218 -178.8775 0.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9319 LenP2D= 31043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.05D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00230 0.00365 0.00386 0.00507 0.00817 0.01023 0.01345 0.01503 0.01540 0.01846 0.02020 0.02054 0.02099 0.02111 0.02146 0.02168 0.02801 0.03364 0.04218 0.04541 0.04922 0.05164 0.05413 0.05476 0.05525 0.05627 0.05693 0.05716 0.05852 0.06471 0.07261 0.07264 0.07590 0.09195 0.10767 0.11569 0.12104 0.12381 0.12850 0.15071 0.15640 0.15883 0.15935 0.15994 0.15999 0.16004 0.16011 0.16016 0.16068 0.16095 0.16190 0.16511 0.18727 0.19814 0.21836 0.22115 0.23293 0.23533 0.24552 0.24766 0.24921 0.25330 0.27018 0.27593 0.29164 0.29520 0.29568 0.30346 0.31008 0.31914 0.32564 0.32657 0.32712 0.32863 0.33111 0.33126 0.33222 0.33372 0.33408 0.33647 0.33765 0.33903 0.34142 0.34157 0.34214 0.34302 0.34480 0.34942 0.34983 0.35041 0.37442 0.37968 0.38348 0.41828 0.43718 0.44167 0.44575 0.45799 0.46024 0.47919 0.84546 RFO step: Lambda=-1.43698113D-08. 1 2 0.00050217 0.00000026 0.00000026 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.76784 2.76964 2.39859 2.84387 2.76051 2.63071 2.90637 2.91297 2.09621 2.68855 2.69408 2.10409 2.08281 2.90356 2.87755 2.68023 2.08856 2.08734 2.08293 2.08115 2.10154 2.67556 2.87030 2.93594 2.09439 2.08748 2.66246 2.07277 2.66762 2.07190 2.08464 2.08587 2.09329 2.07070 2.08429 2.08965 2.08880 1.90793 2.06385 2.14595 2.06585 1.91016 1.95441 1.88910 1.92894 1.87828 1.90092 2.09332 2.06805 2.12180 1.93101 1.93010 1.84780 1.92558 1.92134 1.90648 2.14858 2.07339 2.06088 2.14363 2.06181 2.07721 1.91062 1.94180 1.94455 1.89306 1.88579 1.88642 2.02179 1.86032 1.92945 1.88307 1.87566 1.88954 2.06686 2.12361 2.09260 1.95363 1.90834 1.92545 1.90421 1.90080 1.86939 2.11466 2.07519 2.09333 2.10926 2.07883 2.09504 1.92875 1.94724 1.95518 1.88596 1.86973 1.87355 2.09129 2.09712 2.09470 1.92080 1.93049 1.93698 1.90031 1.88915 1.88500 1.16520 -0.97366 -3.03672 -0.80018 -2.89508 1.33833 -2.89063 -0.74540 1.35021 0.38485 2.53008 -1.65750 1.81227 -1.32408 -1.45696 1.68988 3.11661 -0.05284 0.10904 -3.06040 -0.93883 1.20266 -2.97513 -3.09912 -0.95762 1.14777 1.11033 -3.03136 -0.92597 3.13234 -1.05878 1.04759 -1.01628 1.07578 -3.10104 1.04365 3.13572 -1.04110 0.07824 -3.09888 -3.06876 0.03730 3.10056 -0.05776 -0.03570 3.08916 -2.91518 -0.83267 1.20132 0.25303 2.33555 -1.91365 1.82990 -2.34120 -0.28967 -1.27586 0.83623 2.88776 -0.01129 3.13249 3.09616 -0.04325 0.00788 3.13849 -3.11729 0.01332 -2.79037 -0.69165 1.40938 0.33426 2.43297 -1.74919 -1.03117 -3.13168 1.05959 3.13754 1.03703 -1.05489 1.10254 -0.99797 -3.08989 -0.01555 3.13922 3.12384 -0.00458 0.01727 -3.13748 -3.11323 0.01520 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00001 2.76786 2.76978 2.39859 2.84387 2.76053 2.63070 2.90640 2.91292 2.09623 2.68852 2.69410 2.10408 2.08281 2.90353 2.87752 2.68026 2.08854 2.08734 2.08294 2.08114 2.10152 2.67551 2.87024 2.93595 2.09438 2.08750 2.66242 2.07277 2.66764 2.07190 2.08467 2.08587 2.09328 2.07070 2.08429 2.08965 2.08880 1.90789 2.06383 2.14595 2.06584 1.91010 1.95446 1.88908 1.92901 1.87828 1.90089 2.09331 2.06805 2.12181 1.93096 1.93010 1.84772 1.92561 1.92142 1.90649 2.14857 2.07338 2.06092 2.14365 2.06181 2.07719 1.91060 1.94184 1.94456 1.89307 1.88580 1.88637 2.02176 1.86021 1.92939 1.88313 1.87573 1.88960 2.06684 2.12360 2.09262 1.95362 1.90831 1.92549 1.90414 1.90085 1.86940 2.11464 2.07518 2.09336 2.10927 2.07888 2.09498 1.92880 1.94729 1.95508 1.88594 1.86970 1.87359 2.09130 2.09714 2.09467 1.92090 1.93052 1.93689 1.90034 1.88906 1.88502 1.16528 -0.97359 -3.03662 -0.80015 -2.89504 1.33839 -2.89061 -0.74531 1.35028 0.38517 2.53047 -1.65713 1.81199 -1.32431 -1.45752 1.68936 3.11640 -0.05307 0.10913 -3.06034 -0.93908 1.20241 -2.97530 -3.09943 -0.95794 1.14754 1.11001 -3.03168 -0.92621 3.13172 -1.05937 1.04697 -1.01692 1.07518 -3.10167 1.04304 3.13514 -1.04171 0.07848 -3.09877 -3.06857 0.03736 3.10050 -0.05772 -0.03572 3.08925 -2.91516 -0.83276 1.20137 0.25308 2.33548 -1.91358 1.82925 -2.34195 -0.29041 -1.27638 0.83560 2.88715 -0.01141 3.13250 3.09591 -0.04337 0.00790 3.13848 -3.11736 0.01321 -2.78904 -0.69029 1.41076 0.33568 2.43444 -1.74770 -1.03108 -3.13171 1.05958 3.13771 1.03708 -1.05482 1.10271 -0.99792 -3.08982 -0.01541 3.13931 3.12384 -0.00463 0.01720 -3.13751 -3.11328 0.01520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.003005 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.435381e-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 R36 R37 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 6 10 7 4 5 7 6 9 18 8 11 19 20 10 12 13 21 22 23 24 25 14 15 17 26 27 16 28 16 29 30 31 32 33 34 35 36 1.4647 1.4656 1.2693 1.5049 1.4608 1.3921 1.538 1.5415 1.1093 1.4227 1.4256 1.1134 1.1022 1.5365 1.5227 1.4183 1.1052 1.1046 1.1022 1.1013 1.1121 1.4158 1.5189 1.5536 1.1083 1.1046 1.4089 1.0969 1.4116 1.0964 1.1031 1.1038 1.1077 1.0958 1.103 1.1058 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 4 4 5 3 3 3 6 6 9 3 3 8 1 1 1 4 4 19 2 2 3 5 5 12 4 4 4 21 21 22 1 1 1 7 7 24 5 5 14 8 8 8 17 17 26 8 8 16 11 11 16 11 11 11 30 30 31 13 13 14 12 12 12 34 34 35 1 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 10 5 7 7 6 9 18 9 18 18 8 11 11 4 19 20 19 20 20 3 10 10 12 13 13 21 22 23 22 23 23 7 24 25 24 25 25 14 15 15 17 26 27 26 27 27 16 28 28 16 29 29 30 31 32 31 32 32 14 33 33 34 35 36 35 36 36 109.3163 118.25 122.9541 118.3642 109.4444 111.9796 108.2377 110.52 107.6176 108.9145 119.9383 118.4908 121.5702 110.6386 110.5866 105.8713 110.3275 110.0847 109.233 123.1047 118.7966 118.08 122.8207 118.133 119.0156 109.4705 111.257 111.4143 108.4643 108.048 108.0837 115.8398 106.5885 110.5492 107.8919 107.4672 108.2628 118.4222 121.6737 119.8971 111.9347 109.3397 110.3201 109.1031 108.9077 107.1082 121.161 118.8999 119.939 120.852 119.1082 120.0368 110.5091 111.5687 112.0233 108.0576 107.1274 107.3466 119.8221 120.156 120.0176 110.0535 110.6092 110.981 108.8797 108.2402 108.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 10 10 10 6 6 6 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 9 9 9 18 18 18 3 3 3 6 6 6 18 18 18 3 3 11 11 3 3 8 8 2 2 2 3 3 3 5 5 5 13 13 13 5 5 12 12 5 5 15 15 5 5 5 14 14 14 8 8 8 26 26 26 27 27 27 8 8 28 28 11 11 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 10 10 10 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 4 19 20 7 24 25 6 9 18 6 9 18 8 11 8 11 2 10 2 10 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 12 13 12 13 14 15 14 15 1 24 25 1 24 25 17 26 27 17 26 27 16 28 16 28 16 29 16 29 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 14 33 14 33 13 33 13 66.761 -55.7868 -173.9912 -45.847 -165.876 76.6805 -165.6208 -42.7083 77.3611 22.0503 144.9628 -94.9679 103.8354 -75.8639 -83.4776 96.823 178.5684 -3.0275 6.2478 -175.3481 -53.7911 68.9076 -170.4625 -177.5664 -54.8676 65.7623 63.6171 -173.6842 -53.0543 179.4701 -60.6633 60.0226 -58.2288 61.6378 -177.6763 59.7968 179.6633 -59.6507 4.483 -177.553 -175.8271 2.1369 177.6488 -3.3097 -2.0454 176.9961 -167.0277 -47.7085 68.8304 14.4978 133.817 -109.6441 104.8454 -134.1408 -16.5969 -73.1015 47.9124 165.4562 -0.6467 179.4785 177.3967 -2.478 0.4516 179.8223 -178.6074 0.7633 -159.8762 -39.6287 80.7513 19.1514 139.3989 -100.2211 -59.0816 -179.4322 60.7099 179.7677 59.4172 -60.4408 63.171 -57.1796 -177.0376 -0.8908 179.8643 178.9827 -0.2622 0.9897 -179.7643 -178.3751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.601120 0.000000 2.803396 2.291275 0.000000 2.424774 3.659696 1.499843 0.000000 4.239973 2.777284 1.454116 2.514616 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.688176 0.000000 2.850192 2.340767 0.000000 2.469547 3.720569 1.504912 0.000000 4.293756 2.791121 1.460800 2.545539 0.000000 1.464676 4.086920 2.484175 1.537983 3.835312 0.000000 2.544004 1.269279 1.392113 2.545971 2.450334 2.832556 0.000000 5.275444 3.322199 2.496499 3.517319 1.422721 4.659872 3.270899 0.000000 3.827381 4.804115 2.525353 1.541479 2.947368 2.530537 3.768655 3.453133 0.000000 1.465632 2.418838 2.512461 2.936254 3.854364 2.390297 1.536500 4.690200 4.302603 0.000000 4.992180 3.588301 2.480576 3.264440 1.425645 4.680311 3.359715 2.486041 3.703712 4.684967 0.000000 5.294535 3.478947 2.978796 3.890855 2.586758 4.617421 3.435455 1.522734 3.733956 4.612069 3.896160 0.000000 6.615848 4.420676 3.779663 4.719912 2.436941 5.988450 4.557211 1.418315 4.462643 6.033285 2.838472 2.534851 0.000000 6.395841 4.619764 3.770036 4.538902 2.441012 6.004109 4.619854 2.844922 4.657414 6.028449 1.415844 4.366042 2.440483 0.000000 4.654939 3.981536 2.920979 3.361692 2.571682 4.621488 3.587642 3.883183 4.165935 4.575119 1.518898 5.155604 4.356868 2.540767 0.000000 7.095309 4.975839 4.278852 5.138785 2.818651 6.559534 5.112566 2.462652 4.977291 6.604327 2.459121 3.842264 1.408913 1.411645 3.845115 0.000000 5.997404 3.397941 3.910678 5.080989 3.556765 5.622872 3.849753 2.549503 5.190435 4.989151 4.745800 1.553635 3.219639 5.108890 5.969038 4.487853 0.000000 2.724077 4.205100 2.130754 1.109267 2.939713 2.151412 3.081597 4.145431 2.171449 3.393482 3.164473 4.796264 5.183363 4.453816 2.801351 5.313834 5.957862 0.000000 2.128822 4.170178 2.814561 2.189724 4.092290 1.113436 3.037461 4.599827 2.741583 2.618874 5.182047 4.197996 5.973780 6.424685 5.391779 6.761051 5.140645 3.084170 0.000000 2.059863 5.155001 3.438997 2.178171 4.692844 1.102176 3.891050 5.547057 2.822180 3.319653 5.387667 5.548785 6.811645 6.685001 5.171194 7.304048 6.647184 2.438475 1.806389 0.000000 4.123150 5.757837 3.472442 2.175639 3.996111 2.752731 4.634201 4.543717 1.105218 4.905035 4.589245 4.776222 5.483374 5.522049 4.826095 5.912190 6.238775 2.497439 3.042984 2.591978 0.000000 4.146071 4.818011 2.806340 2.197921 3.202009 2.807372 3.884244 3.288532 1.104574 4.423309 4.250770 3.131746 4.356634 5.110488 4.954728 5.155214 4.594278 3.101345 2.558245 3.232276 1.793008 0.000000 4.656392 5.049716 2.802739 2.198133 2.663731 3.499551 4.178742 3.098749 1.102240 4.992559 3.149822 3.733388 3.817854 3.861401 3.787645 4.149215 5.229583 2.524298 3.776441 3.814212 1.786416 1.786298 0.000000 2.069436 2.635948 3.284953 3.796923 4.491801 3.313944 2.147884 5.417957 5.255640 1.101295 5.100817 5.463075 6.678610 6.427592 4.766133 7.117694 5.660042 4.018281 3.668522 4.111290 5.833957 5.470053 5.868731 0.000000 2.128157 2.769340 3.144595 3.575451 4.429421 2.794556 2.150197 4.983563 4.719259 1.112087 5.460026 4.556320 6.364068 6.735966 5.552300 7.126499 4.759961 4.242769 2.570344 3.711697 5.318874 4.585806 5.496976 1.793654 0.000000 6.090683 4.584998 3.844308 4.488658 3.368237 5.218150 4.463221 2.159825 3.950034 5.555577 4.579076 1.108302 2.745514 4.853721 5.910268 4.113185 2.183841 5.408842 4.707066 6.033309 4.890849 3.185295 3.864502 6.469383 5.441381 0.000000 4.400763 3.250419 2.517115 3.227518 2.701400 3.681331 2.902549 2.169613 3.196622 3.817872 4.121694 1.104648 3.439344 4.887999 5.150308 4.624005 2.178599 4.250622 3.145279 4.618145 4.175362 2.512433 3.514847 4.772173 3.673132 1.780138 0.000000 7.441532 5.137960 4.663548 5.577791 3.430182 6.752661 5.360192 2.172188 5.164710 6.803460 3.935310 2.712986 1.096864 3.434821 5.453578 2.175013 3.156231 6.142098 6.591131 7.580957 6.158610 4.867771 4.554034 7.488210 6.995127 2.584360 3.762812 0.000000 7.090511 5.435772 4.649021 5.305646 3.434658 6.778487 5.451891 3.941199 5.466093 6.793423 2.171870 5.461875 3.434536 1.096404 2.730015 2.178141 6.157573 5.024093 7.307658 7.379889 6.224778 6.035900 4.624048 7.083180 7.586875 5.931745 5.967758 4.341123 0.000000 5.639018 4.717156 3.975525 4.459395 3.455050 5.699504 4.519234 4.631752 5.198835 5.508704 2.167504 6.000153 4.840585 2.644995 1.103146 4.043509 6.700843 3.835360 6.487921 6.212706 5.821353 5.996274 4.711957 5.556832 6.503165 6.738796 6.113151 5.914245 2.393986 0.000000 3.946808 3.336275 2.679364 3.250284 2.784528 4.228592 2.945339 4.158379 4.397566 3.757991 2.181301 5.226623 4.867502 3.375280 1.103796 4.567792 5.881780 2.742238 5.023842 4.852434 5.065130 5.119636 4.281697 3.785018 4.788302 6.113579 5.075042 5.942553 3.662493 1.786105 0.000000 4.546711 4.704786 3.173638 3.088035 3.053492 4.346122 4.045958 4.370291 3.761217 4.811471 2.189959 5.572724 4.899551 3.158792 1.107719 4.421295 6.587751 2.267934 5.222889 4.677521 4.202575 4.712524 3.397940 5.094485 5.807893 6.218686 5.443030 5.980122 3.289860 1.778683 1.781714 0.000000 8.187477 5.973229 5.374467 6.198561 3.914399 7.635787 6.186466 3.453155 5.939408 7.687926 3.449371 4.710643 2.176432 2.177407 4.717313 1.095767 5.231018 6.334102 7.825674 8.353618 6.824190 6.096936 5.039708 8.175089 8.198282 4.833463 5.580484 2.506804 2.508673 4.728947 5.501229 5.272440 0.000000 5.536852 2.508110 3.620274 4.956197 3.421569 5.427458 3.224572 2.796067 5.388079 4.359570 4.525939 2.192138 3.593379 5.034561 5.574566 4.656497 1.102957 5.748180 5.060032 6.508018 6.449368 4.947804 5.487296 4.872865 4.180912 3.099244 2.536016 3.777121 6.027792 6.269520 5.322087 6.293613 5.466622 0.000000 6.328326 4.055932 4.608640 5.636700 4.484969 5.936386 4.436585 3.506966 5.686102 5.326818 5.756483 2.201365 4.210545 6.179656 6.929709 5.533355 1.105795 6.606649 5.270982 6.931712 6.660392 4.931669 5.869120 6.034970 4.870155 2.526015 2.506920 4.008526 7.240517 7.715590 6.776320 7.487385 6.245955 1.796832 0.000000 6.972936 4.116628 4.669948 5.880298 4.006582 6.583186 4.702124 2.824076 5.887364 5.956531 4.989902 2.205758 2.977141 5.048399 6.326237 4.194944 1.105348 6.679753 6.161439 7.593509 6.953143 5.334198 5.744082 6.561798 5.802892 2.538000 3.104100 2.637112 6.040238 6.926690 6.359989 7.015870 4.744809 1.789273 1.788883 0.000000 0.6702815 0.3942420 0.3403050 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9302 LenP2D= 30872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.726215311115 -748.690600267405 0.035615043710 -748.956975331814 -0.266375064409 -748.866415103465 0.090560228349 -749.059133800974 -0.192718697509 -749.091491453580 -0.032357652607 -749.092021232980 -0.000529779399 -749.092245902467 -0.000224669487 -749.092276553797 -0.000030651330 -749.092281298565 -0.000004744768 -749.092269148367 0.000012150198 -749.092269526713 -0.000000378347 -749.092269460184 0.000000066529 -749.092269656997 -0.000000196813 -749.092269680994 -0.000000023997 -749.092269682345 -0.000000001351 -749.092269682438 -0.000000000093 -749.092269682444 -0.000000000005 -749.092269682 18 7.460425994457e+02 -4.328099468637e+03 1.541482446497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16228027e-01 -2.94487644e-01 1.38207260e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018450185 -0.012284514 -0.000357865 -0.031462226 0.022496027 -0.057302086 0.005484993 -0.005985614 0.005571150 0.005668318 -0.002914276 0.002881122 0.002110587 0.002668987 -0.004401651 0.000376041 -0.013063880 0.001689497 0.022873035 -0.017156638 0.044823537 0.003585208 0.002704492 0.006497320 -0.009172998 -0.001593243 0.003718511 0.006368017 -0.005187763 -0.007407749 0.001797778 -0.000807238 0.001608397 0.005045872 0.002095906 0.010641118 -0.003081030 0.004184183 0.000028722 -0.003082991 -0.003956067 -0.000796602 0.008888481 -0.007527659 -0.005211145 -0.012086298 -0.000599261 -0.000041397 0.004243096 0.002493518 -0.011854178 0.005130816 0.011507260 0.005498666 -0.004228474 0.005721747 0.004004517 -0.006128575 0.001697294 0.005144258 0.004974637 -0.003153592 0.002869856 0.001697704 0.005081605 -0.000410401 -0.001824323 -0.001754941 -0.000236581 -0.007334014 0.007531831 -0.001208771 -0.003046861 0.004915495 -0.003458285 -0.001447457 -0.000661597 -0.001371320 -0.001204586 -0.000555888 -0.002966732 -0.002289305 0.004434430 0.001997257 -0.001284533 -0.005074376 -0.001204871 -0.003988599 -0.001864967 0.000220912 0.002693630 0.000124385 -0.002007670 0.000938310 -0.002533172 -0.000506807 -0.004629680 -0.000447699 0.000312542 -0.000339765 0.000340150 0.001590686 0.003040178 0.007628212 0.002104577 -0.006735170 0.001496861 -0.000458535 0.057302086 0.009729221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -749.104380501121 -749.104437679472 -0.000057178351 -749.104322010649 0.000115668823 -749.104321943617 0.000000067032 -749.104322425059 -0.000000481441 -749.104322446286 -0.000000021227 -749.104322508367 -0.000000062081 -749.104322512152 -0.000000003785 -749.104322512235 -0.000000000083 -749.104322512271 -0.000000000035 -749.104322512 10 7.453270513128e+02 -4.298277174226e+03 1.527015856688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775854 -18.731080 -14.039481 -9.999412 -9.957936 -9.957533 -9.953913 -9.941826 -9.919803 -9.915593 -9.906524 -9.903081 -9.902931 -9.901742 -9.896836 -9.895098 -9.873177 -0.959840 -0.938109 -0.862126 -0.778528 -0.725975 -0.718446 -0.691501 -0.665810 -0.652019 -0.625133 -0.609094 -0.575771 -0.564439 -0.546053 -0.512224 -0.495198 -0.474696 -0.464811 -0.434569 -0.432044 -0.423336 -0.401829 -0.391017 -0.386165 -0.383256 -0.375817 -0.375019 -0.367413 -0.360920 -0.353798 -0.345823 -0.343074 -0.341010 -0.336501 -0.320938 -0.313760 -0.308805 -0.298815 -0.291297 -0.286381 -0.279305 -0.230769 -0.222506 -0.214623 -0.210668 -0.193482 -0.040847 -0.036313 -0.026172 0.038479 0.065618 0.076663 0.082703 0.090331 0.094886 0.098561 0.113079 0.117168 0.118988 0.129022 0.131987 0.139013 0.146009 0.149059 0.152818 0.155121 0.156916 0.162584 0.171537 0.173044 0.178312 0.182027 0.188459 0.192935 0.193392 0.196342 0.212031 0.215501 0.216078 0.225260 0.234790 0.242955 0.252697 0.255746 0.268786 0.271844 0.282909 0.293571 0.302480 0.307131 0.310812 0.323289 0.327309 0.338281 0.346726 0.351686 0.354400 0.361250 0.368992 0.375812 0.376740 0.380859 0.388338 0.393598 0.410146 0.414042 0.417894 0.424762 0.440464 0.446181 0.452701 0.458666 0.479495 0.482427 0.494041 0.502139 0.519489 0.530606 0.534309 0.550657 0.556327 0.595366 0.629362 0.636807 0.646229 0.658952 0.681831 0.701148 0.725527 0.761424 0.775310 0.794164 0.805086 0.826271 0.846441 0.854265 0.865598 0.885173 0.910052 0.925656 0.939341 0.956474 0.970743 0.979560 0.984193 1.002208 1.032104 1.038203 1.042328 1.057161 1.068884 1.085332 1.100413 1.108698 1.116453 1.119564 1.138029 1.144581 1.157024 1.170955 1.196311 1.206945 1.221741 1.240195 1.251814 1.276498 1.286652 1.345364 1.381608 1.435719 1.467844 1.581854 1.687127 1.767964 22.323966 22.439792 22.489457 22.558397 22.577923 22.596582 22.615170 22.616062 22.626220 22.640680 22.669914 22.700199 22.707544 22.806025 31.573545 41.515898 41.589710 29.117817 29.117163 22.045345 15.956896 15.957838 15.958876 15.956724 15.954970 15.954948 15.954474 15.955488 15.954676 15.956082 15.954404 15.957289 15.955722 15.957168 2.313316 2.554251 2.066815 1.531521 1.584789 1.458281 1.597403 1.563457 1.512903 1.541103 1.627216 1.556772 1.476460 1.474679 1.422215 1.372400 1.162408 1.560909 1.217615 1.166101 1.134575 1.445810 1.211459 1.530143 1.196590 1.151300 1.055988 1.259969 1.434720 1.304131 1.292677 1.195665 1.604807 1.487977 1.190968 1.320238 1.451062 1.181500 1.411011 1.250740 1.980215 2.109088 1.443262 1.342707 1.849571 2.400862 1.518976 1.437988 2.045292 1.898537 1.152663 1.217180 1.597014 1.387557 1.603457 1.271682 1.497983 1.188454 1.475145 1.170746 1.115453 1.284799 1.321838 1.200459 1.161879 1.256174 1.362400 1.025911 1.259119 1.428431 1.162792 1.458500 1.123487 1.419604 1.387060 1.432108 1.328797 1.600102 1.621608 1.241192 1.549144 1.350457 1.141893 1.250449 1.445007 1.390071 1.442268 1.496019 1.643500 1.743967 1.622324 1.378717 1.616970 1.676958 1.576334 1.972766 2.045752 1.904592 2.056582 2.046083 2.140223 1.987586 2.176461 1.863102 2.102732 2.124064 1.998925 1.863703 2.397978 2.292705 2.002084 2.076588 1.982686 2.230393 1.904953 1.881996 2.299491 2.310745 2.197801 1.766990 2.222531 2.105210 3.204648 2.102264 2.138156 2.258592 2.132463 2.468368 2.248706 2.559289 2.590421 2.667072 2.352847 2.657766 2.648259 2.711154 2.821433 2.729713 2.841803 2.881671 2.897597 2.969625 2.942353 3.021943 2.943263 2.883995 3.042289 2.936692 2.892633 2.752622 2.877645 2.796926 2.650032 2.602557 2.656656 2.691088 2.653024 2.651722 2.648724 2.661327 2.860972 2.682775 2.877348 2.862551 2.710417 2.844589 2.753522 2.746256 2.766020 2.908457 2.955417 4.337197 5.191393 5.204926 57.409216 57.408849 57.412296 57.409668 57.386295 57.408283 57.403475 57.402276 57.387647 57.387698 57.382392 57.396575 57.398464 57.385923 80.071883 105.846291 105.842586 7.453270513128D+02 PT4780.300S Fri Oct 6 21:24:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.223679 -0.229725 -0.332031 -0.042562 0.157549 -0.342589 0.149743 0.460956 -0.722919 -0.420573 0.417188 -0.539743 -0.442879 -0.465519 -0.839278 -0.235137 -0.722734 0.216931 0.196568 0.226809 0.227587 0.224952 0.252486 0.254044 0.222988 0.206351 0.198155 0.244586 0.239491 0.231759 0.259740 0.223458 0.227508 0.289974 0.212369 0.218174 0.00000 -9.95753 -9.95391 -9.94183 -9.91980 -9.91559 -9.90652 -9.90308 -9.90293 -9.90174 -9.89684 -9.89510 -9.87318 -0.95984 -0.93811 -0.86213 -0.77853 -0.72598 -0.71845 -0.69150 -0.66581 -0.65202 -0.62513 -0.60909 -0.57577 -0.56444 -0.54605 -0.51222 -0.49520 -0.47470 -0.46481 -0.43457 -0.43204 -0.42334 -0.40183 -0.39102 -0.38616 -0.38326 -0.37582 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13242 0.85934 0.95038 0.89928 1.21990 1.23342 0.95217 0.42292 0.40384 0.15838 1.13252 0.85917 0.97088 0.87363 1.24964 1.04351 1.08361 0.38571 0.36552 0.29571 1.15921 0.83095 0.80997 0.79541 0.94592 1.13660 0.99058 0.12136 0.36738 0.15551 1.17438 0.81409 0.73696 0.53751 0.85739 0.91811 0.80713 0.02130 0.15092 0.04606 1.17435 0.81381 0.75084 0.44609 0.78880 0.93369 0.84892 -0.08306 -0.00634 0.20133 1.17440 0.81410 0.74223 0.63176 0.87059 0.95014 0.77240 0.11234 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0.50960 0.22946 0.50823 0.26887 0.51333 0.28288 0.51473 0.28213 0.51620 0.24662 0.51631 0.25065 0.51095 0.25744 0.50834 0.24028 0.50932 0.26315 0.51618 0.25920 0.50625 0.21559 0.51174 0.28070 0.51192 0.27578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.232047 -0.259891 -0.312885 -0.063844 0.131569 -0.324695 0.139865 0.449550 -0.697991 -0.417599 0.385544 -0.525115 -0.415136 -0.425692 -0.827932 -0.245270 -0.701405 0.238915 0.189631 0.227780 0.220175 0.220978 0.251336 0.260944 0.222905 0.203791 0.203148 0.237182 0.233031 0.231608 0.251389 0.227528 0.224617 0.278156 0.207561 0.212299 0.00000 -1.77744751e-01 -3.24317380e-01 1.53111154e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4518 -0.8243 3.8917 4.0036 -100.7185 -96.2099 -106.2006 3.0153 3.2632 3.8553 0.3245 4.8331 -5.1576 3.0153 3.2632 3.8553 -73.8882 -20.1705 2.8322 -13.4364 10.3901 -2.8820 14.8272 -16.5066 -4.0745 -7.5269 -2773.1206 -1446.0679 -901.4517 113.2594 -24.2178 64.2498 52.1791 -7.0041 46.8338 -672.4775 -568.8353 -393.5106 12.2821 5.2903 -7.2663 0 -749.1043225 9.254E-9 1.253E-5 0.241243,3.5933147,-3.8345577,2.2417853,2.4260861,2.8663449 C01 [X(C14H19N1O2)] -0.1777448 -0.3243174 1.5311115 @ 0.000029352 -0.000030057 0.000024185 -0.000000831 0.000002494 -0.000000623 0.000000513 0.000008354 -0.000005114 -0.000014014 0.000010944 0.000019734 -0.000016242 0.000012949 -0.000000020 -0.000003921 0.000012517 -0.000000792 0.000014312 -0.000016463 0.000010100 0.000025209 -0.000007717 0.000006039 0.000011767 -0.000008999 -0.000013628 -0.000047339 0.000050162 -0.000046632 -0.000001359 -0.000015712 -0.000004724 -0.000004033 -0.000004480 -0.000010373 -0.000023345 -0.000014494 0.000012812 0.000026905 -0.000006120 0.000007788 -0.000011606 0.000011497 0.000011479 0.000003285 0.000021849 0.000002297 0.000012798 -0.000000759 0.000008495 0.000002688 -0.000007209 0.000000072 0.000002222 -0.000000260 -0.000005734 0.000009650 0.000002731 -0.000010750 0.000000873 0.000000560 -0.000005075 0.000001622 -0.000000293 0.000002684 0.000000110 0.000007092 0.000000198 0.000003202 -0.000011929 0.000002737 0.000002417 -0.000010268 -0.000000932 -0.000005572 0.000001552 -0.000005953 0.000001228 0.000000274 0.000003315 0.000003731 -0.000000077 0.000002743 -0.000006086 0.000001752 0.000006914 0.000000213 -0.000006404 -0.000004045 0.000001782 0.000001365 -0.000002568 -0.000007462 0.000004061 0.000001821 0.000000650 -0.000004541 0.000003169 -0.000009594 0.000002929 -0.000007996 -0.000001910 -0.000000938 -0.000001796 -0.000001215 -0.000006361 0.000000172 214.1552999999999 AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000179957 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000179957-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179957 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000147 0.000046 0.126707 0.028794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241629e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.8299004168 208 484 208 63 63 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.688177 0.000000 2.850193 2.340767 0.000000 2.469547 3.720569 1.504912 0.000000 4.293756 2.791121 1.460800 2.545538 0.000000 1.464676 4.086920 2.484174 1.537983 3.835311 0.000000 2.544004 1.269279 1.392113 2.545971 2.450335 2.832556 0.000000 5.275445 3.322198 2.496499 3.517320 1.422722 4.659872 3.270899 0.000000 3.827381 4.804115 2.525352 1.541479 2.947368 2.530537 3.768655 3.453134 0.000000 1.465632 2.418838 2.512461 2.936254 3.854364 2.390296 1.536499 4.690200 4.302602 0.000000 4.992181 3.588301 2.480576 3.264440 1.425645 4.680311 3.359715 2.486041 3.703712 4.684967 0.000000 5.294536 3.478948 2.978797 3.890855 2.586759 4.617421 3.435456 1.522734 3.733956 4.612069 3.896160 0.000000 6.615849 4.420675 3.779663 4.719913 2.436941 5.988450 4.557212 1.418315 4.462643 6.033284 2.838471 2.534851 0.000000 6.395842 4.619764 3.770037 4.538903 2.441013 6.004110 4.619855 2.844923 4.657415 6.028450 1.415844 4.366043 2.440484 0.000000 4.654939 3.981535 2.920979 3.361692 2.571682 4.621487 3.587642 3.883183 4.165935 4.575118 1.518899 5.155604 4.356868 2.540768 0.000000 7.095309 4.975839 4.278852 5.138785 2.818651 6.559533 5.112567 2.462652 4.977291 6.604327 2.459120 3.842264 1.408913 1.411645 3.845115 0.000000 5.997404 3.397941 3.910678 5.080989 3.556765 5.622871 3.849754 2.549503 5.190435 4.989151 4.745800 1.553635 3.219639 5.108891 5.969038 4.487853 0.000000 2.724078 4.205100 2.130753 1.109267 2.939712 2.151412 3.081597 4.145431 2.171449 3.393482 3.164473 4.796264 5.183363 4.453816 2.801351 5.313833 5.957861 0.000000 2.128823 4.170178 2.814561 2.189724 4.092290 1.113436 3.037462 4.599827 2.741583 2.618874 5.182047 4.197996 5.973780 6.424686 5.391778 6.761050 5.140644 3.084170 0.000000 2.059863 5.155002 3.438997 2.178170 4.692844 1.102177 3.891050 5.547057 2.822180 3.319653 5.387667 5.548785 6.811645 6.685001 5.171193 7.304047 6.647184 2.438475 1.806389 0.000000 4.123151 5.757838 3.472442 2.175640 3.996111 2.752732 4.634202 4.543717 1.105218 4.905035 4.589245 4.776221 5.483374 5.522049 4.826095 5.912189 6.238775 2.497439 3.042984 2.591978 0.000000 4.146071 4.818011 2.806339 2.197921 3.202008 2.807372 3.884244 3.288532 1.104574 4.423308 4.250769 3.131746 4.356634 5.110489 4.954727 5.155214 4.594278 3.101344 2.558244 3.232276 1.793007 0.000000 4.656392 5.049716 2.802738 2.198133 2.663730 3.499551 4.178742 3.098750 1.102240 4.992558 3.149821 3.733387 3.817854 3.861401 3.787645 4.149215 5.229582 2.524297 3.776440 3.814212 1.786415 1.786298 0.000000 2.069436 2.635949 3.284954 3.796923 4.491802 3.313944 2.147885 5.417958 5.255641 1.101296 5.100818 5.463076 6.678611 6.427593 4.766132 7.117695 5.660043 4.018282 3.668523 4.111291 5.833958 5.470053 5.868731 0.000000 2.128157 2.769341 3.144595 3.575450 4.429421 2.794555 2.150197 4.983562 4.719259 1.112087 5.460026 4.556319 6.364068 6.735966 5.552299 7.126498 4.759961 4.242769 2.570344 3.711697 5.318874 4.585806 5.496975 1.793654 0.000000 6.090683 4.584998 3.844308 4.488658 3.368238 5.218150 4.463222 2.159825 3.950034 5.555577 4.579076 1.108302 2.745515 4.853722 5.910268 4.113185 2.183841 5.408841 4.707065 6.033309 4.890848 3.185295 3.864502 6.469384 5.441381 0.000000 4.400763 3.250420 2.517115 3.227518 2.701400 3.681330 2.902549 2.169613 3.196621 3.817871 4.121693 1.104648 3.439344 4.888000 5.150308 4.624005 2.178598 4.250621 3.145278 4.618145 4.175362 2.512433 3.514847 4.772173 3.673132 1.780138 0.000000 7.441532 5.137960 4.663547 5.577791 3.430182 6.752660 5.360193 2.172188 5.164709 6.803459 3.935309 2.712986 1.096863 3.434821 5.453578 2.175013 3.156231 6.142097 6.591131 7.580956 6.158609 4.867771 4.554033 7.488210 6.995127 2.584360 3.762812 0.000000 7.090511 5.435772 4.649021 5.305646 3.434658 6.778487 5.451891 3.941200 5.466094 6.793422 2.171870 5.461876 3.434537 1.096404 2.730015 2.178142 6.157574 5.024093 7.307657 7.379888 6.224778 6.035900 4.624048 7.083180 7.586875 5.931746 5.967758 4.341124 0.000000 5.639018 4.717155 3.975525 4.459395 3.455050 5.699504 4.519234 4.631752 5.198835 5.508704 2.167504 6.000153 4.840585 2.644995 1.103147 4.043509 6.700843 3.835360 6.487921 6.212706 5.821353 5.996273 4.711956 5.556832 6.503165 6.738796 6.113151 5.914244 2.393985 0.000000 3.946808 3.336275 2.679364 3.250285 2.784528 4.228592 2.945339 4.158379 4.397566 3.757990 2.181302 5.226623 4.867503 3.375280 1.103796 4.567792 5.881780 2.742238 5.023842 4.852434 5.065131 5.119636 4.281697 3.785018 4.788302 6.113579 5.075042 5.942553 3.662492 1.786106 0.000000 4.546711 4.704786 3.173638 3.088035 3.053492 4.346122 4.045958 4.370292 3.761217 4.811470 2.189960 5.572724 4.899552 3.158793 1.107719 4.421296 6.587752 2.267934 5.222889 4.677520 4.202576 4.712524 3.397940 5.094484 5.807893 6.218686 5.443030 5.980122 3.289859 1.778683 1.781714 0.000000 8.187478 5.973229 5.374467 6.198561 3.914399 7.635787 6.186466 3.453155 5.939409 7.687926 3.449371 4.710644 2.176432 2.177407 4.717313 1.095767 5.231019 6.334102 7.825674 8.353618 6.824190 6.096936 5.039708 8.175090 8.198283 4.833463 5.580485 2.506804 2.508674 4.728947 5.501230 5.272440 0.000000 5.536853 2.508111 3.620274 4.956197 3.421569 5.427458 3.224572 2.796066 5.388079 4.359570 4.525939 2.192138 3.593378 5.034561 5.574566 4.656497 1.102957 5.748180 5.060032 6.508019 6.449368 4.947804 5.487295 4.872866 4.180912 3.099244 2.536016 3.777120 6.027792 6.269520 5.322087 6.293613 5.466622 0.000000 6.328327 4.055933 4.608641 5.636700 4.484970 5.936386 4.436586 3.506966 5.686102 5.326817 5.756483 2.201365 4.210545 6.179657 6.929709 5.533354 1.105795 6.606649 5.270982 6.931712 6.660392 4.931669 5.869120 6.034971 4.870155 2.526016 2.506920 4.008526 7.240517 7.715590 6.776319 7.487385 6.245956 1.796832 0.000000 6.972936 4.116628 4.669949 5.880299 4.006582 6.583186 4.702125 2.824076 5.887364 5.956531 4.989902 2.205758 2.977141 5.048399 6.326237 4.194944 1.105348 6.679753 6.161439 7.593509 6.953143 5.334198 5.744082 6.561799 5.802892 2.538000 3.104100 2.637112 6.040238 6.926690 6.359989 7.015870 4.744810 1.789273 1.788883 0.000000 C14H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,9,12,16,14,13,6,10,11,4,8,7,5,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,13.3,14.3,16.1/rA:36OO1NCC3CC3C3CCC3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s3;s5;s4;s1s7;s5;s8;s8;s11;s11;s13s14;s12;s4;s6;s6;s9;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6702815 0.3942420 0.3403050 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= 9870 NPrTT= 49869 LenC2= 9302 LenP2D= 30872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.747343051714 -748.646300412430 0.101042639284 -748.955789997250 -0.309489584820 -748.903906312646 0.051883684603 -749.057576342314 -0.153670029667 -749.103353158889 -0.045776816575 -749.104011218360 -0.000658059471 -749.104312351588 -0.000301133229 -749.104328732567 -0.000016380978 -749.104301719609 0.000027012958 -749.104301234037 0.000000485572 -749.104302081027 -0.000000846990 -749.104302151946 -0.000000070919 -749.104302208053 -0.000000056107 -749.104302210495 -0.000000002442 -749.104302210578 -0.000000000083 -749.104302210580 -0.000000000002 -749.104302211 17 7.453272073567e+02 -4.298277132273e+03 1.527015722289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812799. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 2.53D+02 7.82D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 6.39D+01 1.95D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 1.59D-01 3.81D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 5.11D-05 4.69D-04. 62 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 5.57D-09 8.85D-06. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 6.43D-13 1.00D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 4.55D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.106 2.291 162.503 -2.376 4.760 129.269 309.181 -2.709 293.895 -3.484 10.687 231.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2899.200S Fri Oct 6 21:37:29 2017 -18.77586 -18.73107 -14.03947 -9.99941 -9.95793 -9.95752 -9.95391 -9.94184 -9.91981 -9.91560 -9.90653 -9.90309 -9.90292 -9.90175 -9.89684 -9.89510 -9.87318 -0.95984 -0.93811 -0.86212 -0.77853 -0.72597 -0.71845 -0.69150 -0.66581 -0.65202 -0.62513 -0.60909 -0.57577 -0.56444 -0.54605 -0.51223 -0.49520 -0.47469 -0.46481 -0.43457 -0.43205 -0.42333 -0.40183 -0.39102 -0.38616 -0.38326 -0.37582 -0.37502 -0.36742 -0.36092 -0.35380 -0.34582 -0.34308 -0.34101 -0.33650 -0.32094 -0.31376 -0.30881 -0.29882 -0.29130 -0.28639 -0.27931 -0.23077 -0.22251 -0.21463 -0.21067 -0.19348 -0.04085 -0.03632 -0.02617 0.03849 0.06562 0.07666 0.08270 0.09033 0.09489 0.09857 0.11308 0.11717 0.11899 0.12902 0.13198 0.13902 0.14601 0.14905 0.15282 0.15511 0.15691 0.16257 0.17153 0.17304 0.17831 0.18202 0.18845 0.19292 0.19338 0.19634 0.21203 0.21549 0.21608 0.22525 0.23477 0.24292 0.25268 0.25574 0.26878 0.27182 0.28290 0.29357 0.30248 0.30712 0.31081 0.32329 0.32729 0.33829 0.34673 0.35165 0.35439 0.36124 0.36898 0.37581 0.37674 0.38086 0.38834 0.39358 0.41018 0.41404 0.41785 0.42476 0.44047 0.44617 0.45274 0.45867 0.47950 0.48243 0.49405 0.50212 0.51947 0.53059 0.53432 0.55063 0.55632 0.59534 0.62936 0.63679 0.64623 0.65894 0.68181 0.70111 0.72549 0.76141 0.77532 0.79416 0.80508 0.82626 0.84645 0.85427 0.86559 0.88517 0.91006 0.92566 0.93935 0.95647 0.97076 0.97956 0.98419 1.00222 1.03210 1.03820 1.04231 1.05716 1.06888 1.08533 1.10041 1.10869 1.11646 1.11958 1.13803 1.14459 1.15702 1.17096 1.19629 1.20694 1.22172 1.24021 1.25182 1.27650 1.28663 1.34537 1.38160 1.43570 1.46784 1.58186 1.68712 1.76794 22.32396 22.43979 22.48947 22.55839 22.57793 22.59658 22.61517 22.61607 22.62623 22.64069 22.66991 22.70019 22.70754 22.80602 31.57355 41.51590 41.58972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.232081 -0.259817 -0.312762 -0.063456 0.131265 -0.324767 0.139730 0.449738 -0.698064 -0.417514 0.385601 -0.525170 -0.415213 -0.425718 -0.827928 -0.245234 -0.701503 0.238827 0.189614 0.227750 0.220160 0.220975 0.251336 0.260925 0.222884 0.203801 0.203166 0.237219 0.233044 0.231590 0.251396 0.227516 0.224597 0.278181 0.207588 0.212323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.232081 -0.259817 -0.312762 0.175371 0.131265 0.092597 0.139730 0.449738 -0.005593 0.066294 0.385601 -0.118202 -0.177994 -0.192673 -0.117426 -0.020637 -0.003411 0.00000 -1.10853099e-01 -5.23633875e-01 1.48148059e+00 1.81106234e+02 2.29139111e+00 1.62502996e+02 -2.37624937e+00 4.76003830e+00 1.29268767e+02 -14.2126 -8.8509 -0.0003 0.0006 0.0008 6.4517 33.4767 46.3321 65.3003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3333 46.3050 65.2957 92.7750 109.1839 112.2707 116.7198 137.7246 179.5711 189.2927 203.1954 234.4615 263.6604 276.6304 315.4227 330.3300 356.2675 368.4025 427.1835 449.7972 476.7523 481.5228 503.2831 522.5348 554.0458 568.8554 597.5480 617.6109 625.5920 741.4023 757.9098 794.7177 799.3791 873.9691 892.6411 898.0109 904.7942 912.0262 949.7138 980.2220 980.5805 989.7420 1005.4667 1013.6061 1044.2512 1056.1623 1056.7033 1074.7731 1102.8836 1103.8105 1140.2412 1158.9380 1179.1572 1191.6923 1208.8423 1243.4659 1255.7541 1264.8874 1269.0257 1299.9313 1310.4850 1314.4166 1325.6877 1358.5849 1367.3414 1378.9162 1389.5157 1392.9455 1400.5503 1437.5649 1445.4077 1453.1810 1457.7736 1465.7384 1470.3792 1473.4101 1477.5316 1480.1006 1482.0947 1497.5460 1581.8954 1599.4152 1602.5507 2936.4801 2952.9062 2974.2773 2978.0091 2979.6423 2983.3199 2990.9282 3046.4610 3056.8248 3075.6050 3081.8130 3089.1611 3091.9501 3096.2239 3100.3948 3101.4060 3117.3090 3127.3600 3153.9356 3.7805 3.5379 3.8105 2.3560 2.0295 2.9555 2.4404 2.0936 3.0973 1.2105 2.1120 1.2742 3.1981 3.0671 2.3597 2.7099 2.7497 3.9716 3.1047 4.7744 3.5937 4.9405 4.0997 4.1037 3.9632 4.0040 3.8517 4.4307 3.2905 5.1178 2.6250 1.3609 1.3211 2.2247 2.9564 3.1461 1.3856 2.8043 1.8027 1.4114 1.7456 2.0198 2.2956 2.0053 1.5816 2.5585 3.8594 1.7554 2.5285 1.6381 2.5636 2.4894 1.1573 1.6609 2.0857 1.4193 1.3720 1.8464 1.6763 1.3798 1.5507 1.6132 1.2524 1.4342 6.0152 2.2373 1.2010 1.2073 1.2317 1.1049 2.2837 1.0888 2.4756 1.0594 1.0452 1.0722 1.0758 1.0645 1.2191 1.0795 9.2652 6.9230 6.6760 1.0692 1.0687 1.0467 1.0764 1.0461 1.0525 1.0365 1.0971 1.0923 1.0994 1.0977 1.0969 1.0996 1.0934 1.1010 1.0996 1.0860 1.0915 1.0993 0.0023 0.0045 0.0096 0.0119 0.0143 0.0219 0.0196 0.0234 0.0588 0.0256 0.0514 0.0413 0.1310 0.1383 0.1383 0.1742 0.2056 0.3176 0.3338 0.5691 0.4813 0.6749 0.6118 0.6602 0.7168 0.7634 0.8103 0.9958 0.7587 1.6575 0.8884 0.5064 0.4974 1.0012 1.3879 1.4948 0.6683 1.3743 0.9580 0.7990 0.9889 1.1657 1.3674 1.2138 1.0162 1.6815 2.5391 1.1947 1.8121 1.1759 1.9638 1.9700 0.9480 1.3897 1.7958 1.2930 1.2747 1.7405 1.5906 1.3737 1.5691 1.6421 1.2968 1.5597 6.6261 2.5064 1.3663 1.3801 1.4235 1.3454 2.8111 1.3547 3.0996 1.3409 1.3314 1.3714 1.3838 1.3740 1.5778 1.4264 13.6603 10.4345 10.1015 5.4323 5.4903 5.4557 5.6246 5.4722 5.5191 5.4629 5.9990 6.0137 6.1274 6.1425 6.1673 6.1938 6.1756 6.2357 6.2319 6.2177 6.2894 6.4426 0.3481 1.4563 0.3004 0.3724 2.1835 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