Gaussian 09 GINC-KIMIK2158 CBGUSER 000157521 EM64L-G09RevD.01 31-Aug-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 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22267.inp" -scrdir="/scratch/" chk=000157521.chk nprocshared=12 mem=21GB #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 000157521 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 11 36 4 4 6 8 6 7 15 16 17 18 11 19 20 9 21 22 10 23 24 12 25 26 13 27 14 28 29 30 31 32 33 34 35 1.4249 0.9725 1.2368 1.3211 1.4578 1.47 1.5302 1.5348 1.0969 1.0974 1.1006 1.0991 1.5321 1.0965 1.0974 1.5277 1.0987 1.0995 1.5302 1.0972 1.0975 1.5285 1.0968 1.0969 1.5228 1.0958 1.5204 1.0962 1.0963 1.0955 1.0942 1.0953 1.0945 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 6 2 6 6 6 7 7 15 3 3 3 5 5 17 5 5 5 11 11 19 3 3 3 9 9 21 8 8 8 10 10 23 9 9 9 12 12 25 1 1 1 7 7 13 10 10 10 14 14 28 11 11 11 30 30 31 12 12 12 33 33 34 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 6 8 8 3 7 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 7 13 27 13 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 107.564 114.5227 111.4511 109.8793 111.0584 113.0417 109.9957 108.7128 108.5551 109.6728 106.6667 111.9686 110.5971 111.8683 106.1842 110.7821 105.0694 112.0108 109.6065 108.299 109.8349 109.4446 107.5286 110.3158 110.6616 111.9645 106.6507 111.161 105.8718 111.1924 110.285 109.8334 108.9513 109.3883 107.0941 111.3503 109.5388 109.6497 109.6104 109.4645 107.1318 109.1361 108.8289 107.9691 111.2345 109.828 109.7745 111.4923 109.8638 109.8737 109.0799 109.2049 107.2241 110.9949 111.3039 110.4602 108.7716 106.661 108.5001 110.2539 110.9921 111.0095 108.0889 108.078 108.3127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 6 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 7 7 7 27 27 27 10 10 10 28 28 28 29 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 13 27 2 2 5 17 18 5 17 18 9 21 22 9 21 22 3 17 18 3 17 18 3 17 18 11 19 20 11 19 20 11 19 20 1 13 27 1 13 27 1 13 27 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 178.8306 -59.6111 59.491 -84.4942 149.9973 144.5471 26.339 -90.4119 -89.1259 152.6661 35.9151 -83.3613 158.8534 40.9977 148.5939 30.8086 -87.0472 179.2237 -59.9747 53.5847 57.7061 178.5077 -67.9329 -58.7489 62.0527 175.6121 178.9982 -58.8266 58.2093 -58.6755 63.4997 -179.4644 57.5106 179.6858 -63.2783 -59.0152 -179.1034 59.1647 178.94 58.8518 -62.88 61.1077 -58.9805 179.2876 -179.1281 59.8972 -57.907 -58.8999 -179.8746 62.3213 56.0524 -64.9222 177.2736 -178.5569 60.0376 -57.26 -56.8023 -178.2079 64.4946 59.9616 -61.4439 -178.7415 -178.6437 -57.5931 60.1414 -57.2799 63.7707 -178.4948 59.9514 -178.998 -61.2636 -58.6218 -179.9281 59.4743 61.648 -59.6582 179.7442 -176.589 62.1048 -58.4928 -179.9459 -60.2057 60.3163 58.5472 178.2875 -61.1905 -58.3423 61.398 -178.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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= 8256 NPrTT= 40830 LenC2= 7168 LenP2D= 22909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.00D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00167 0.00306 0.00340 0.00369 0.00391 0.00425 0.00461 0.00484 0.00578 0.00873 0.01184 0.03215 0.03519 0.03548 0.03566 0.03640 0.03746 0.04121 0.04339 0.04606 0.04823 0.04835 0.04874 0.04882 0.04897 0.04968 0.05352 0.05524 0.05563 0.05580 0.05612 0.05650 0.07541 0.08011 0.08236 0.08344 0.08395 0.08428 0.09620 0.09946 0.11960 0.12125 0.12193 0.12256 0.12272 0.13124 0.13235 0.15980 0.15994 0.16002 0.16004 0.16013 0.16016 0.16271 0.16760 0.19384 0.20991 0.21774 0.21920 0.21940 0.22227 0.22425 0.22579 0.24015 0.25530 0.29025 0.29391 0.29465 0.29516 0.29617 0.29724 0.30208 0.30852 0.32716 0.33532 0.33772 0.33798 0.33935 0.33971 0.33981 0.34012 0.34027 0.34043 0.34063 0.34090 0.34100 0.34136 0.34158 0.34181 0.34230 0.34261 0.34292 0.34300 0.34336 0.36391 0.37951 0.39567 0.42825 0.52677 0.53316 0.84364 RFO step: Lambda=-2.05652354D-08. 1 2 3 0.00219776 0.00000230 0.00000000 0.00000171 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.79886 1.87184 2.43556 2.61982 2.79574 2.79314 2.92105 2.91757 2.09646 2.08589 2.09033 2.09578 2.90578 2.09606 2.09354 2.92415 2.08996 2.08895 2.91893 2.09227 2.09238 2.92207 2.09884 2.09800 2.90821 2.10637 2.91742 2.09581 2.09495 2.08799 2.08979 2.09232 2.08884 2.09067 2.09104 1.90398 2.15073 1.98972 2.14269 2.01522 1.93614 1.92226 1.92265 1.90661 1.90159 1.87336 1.99245 1.84272 1.89137 1.92295 1.91986 1.89068 1.96967 1.92275 1.91379 1.89197 1.88880 1.87409 1.98673 1.87840 1.88112 1.92552 1.90657 1.88227 1.95252 1.88865 1.91786 1.92019 1.91750 1.86489 1.97004 1.91495 1.91077 1.90455 1.90451 1.85546 1.84193 1.93792 1.90390 1.96833 1.90155 1.90836 1.96951 1.90619 1.90394 1.91282 1.91330 1.85450 1.92418 1.93719 1.94340 1.89272 1.88830 1.87622 1.94486 1.93745 1.93786 1.88096 1.88136 1.87860 -3.05417 -0.91601 1.18826 -0.02568 3.12681 2.01900 -0.09576 -2.11831 -1.13443 3.03400 1.01145 -1.40921 2.73425 0.70834 1.74321 -0.39651 -2.42242 -3.09198 -1.02230 1.06089 1.07817 -3.13533 -1.05215 -0.98498 1.08470 -3.11531 -3.13118 -1.01386 1.04509 -1.00894 1.10838 -3.11586 1.03261 -3.13326 -1.07431 -1.03994 3.12470 1.00241 3.10856 0.99002 -1.13227 1.08118 -1.03737 3.12353 3.13388 1.01578 -1.01452 -1.03566 3.12942 1.09912 1.03055 -1.08755 -3.11785 -3.11445 1.04060 -0.98938 -1.01466 3.14039 1.11041 1.03375 -1.09438 -3.12437 -3.13940 -1.00733 1.01272 -1.00542 1.12665 -3.13649 1.01519 -3.13593 -1.11588 -1.01443 -3.11200 1.08164 1.04870 -1.04887 -3.13841 -3.11606 1.06956 -1.01998 -3.14100 -1.04432 1.04472 1.01385 3.11053 -1.08362 -1.01520 1.08148 -3.11267 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 -0.00015 -0.00014 -0.00011 -0.00016 -0.00015 -0.00010 -0.00015 -0.00014 -0.00020 -0.00020 -0.00021 -0.00015 -0.00015 -0.00016 -0.00020 -0.00020 -0.00021 0.00030 0.00029 0.00029 0.00031 0.00030 0.00029 0.00031 0.00029 0.00029 -0.00031 -0.00031 -0.00030 -0.00043 -0.00044 -0.00042 -0.00035 -0.00035 -0.00034 -0.00030 -0.00028 -0.00030 -0.00029 -0.00028 -0.00030 -0.00029 -0.00028 -0.00029 -0.00015 -0.00014 -0.00015 -0.00014 -0.00014 -0.00014 -0.00015 -0.00014 -0.00015 0.00006 0.00008 0.00007 0.00009 0.00011 0.00011 0.00010 0.00011 0.00011 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 0.00000 0.00000 0.00002 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00006 -0.00001 0.00007 -0.00002 0.00005 -0.00005 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0.00023 0.00025 0.00026 0.00025 0.00027 0.00027 0.00013 0.00014 0.00015 0.00016 0.00016 0.00018 0.00013 0.00014 0.00015 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 0.00000 0.00000 0.00003 -0.00010 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00000 0.00001 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00001 -0.00013 0.00006 0.00009 0.00003 0.00005 -0.00007 -0.00005 -0.00005 -0.00007 -0.00009 0.00007 0.00019 -0.00001 -0.00009 -0.00005 -0.00005 0.00002 -0.00002 0.00010 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00004 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00111 0.00113 0.00108 -0.00027 0.00054 0.00342 0.00328 0.00340 0.00254 0.00240 0.00252 -0.00035 -0.00030 -0.00035 0.00045 0.00051 0.00045 0.00035 0.00033 0.00032 0.00037 0.00034 0.00034 0.00039 0.00036 0.00036 0.00009 0.00000 -0.00001 0.00014 0.00004 0.00003 0.00000 -0.00009 -0.00010 0.00033 0.00031 0.00035 0.00043 0.00042 0.00046 0.00038 0.00037 0.00041 0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00005 0.00002 -0.00001 -0.00012 -0.00011 -0.00013 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00008 0.00011 0.00013 0.00013 0.00009 0.00012 0.00012 0.00010 0.00012 0.00012 0.00019 0.00021 0.00022 0.00025 0.00027 0.00028 0.00023 0.00025 0.00026 -0.00022 -0.00023 -0.00022 -0.00024 -0.00024 -0.00023 -0.00024 -0.00025 -0.00024 2.79886 1.87184 2.43559 2.61972 2.79575 2.79317 2.92100 2.91757 2.09649 2.08589 2.09034 2.09582 2.90582 2.09605 2.09355 2.92414 2.08997 2.08895 2.91892 2.09225 2.09238 2.92211 2.09885 2.09799 2.90819 2.10638 2.91741 2.09581 2.09495 2.08800 2.08979 2.09232 2.08885 2.09067 2.09105 1.90398 2.15083 1.98973 2.14256 2.01528 1.93623 1.92229 1.92270 1.90653 1.90154 1.87331 1.99237 1.84263 1.89144 1.92315 1.91985 1.89058 1.96961 1.92270 1.91381 1.89195 1.88890 1.87410 1.98672 1.87843 1.88112 1.92547 1.90657 1.88231 1.95249 1.88869 1.91785 1.92020 1.91747 1.86489 1.96999 1.91496 1.91080 1.90456 1.90451 1.85546 1.84199 1.93789 1.90389 1.96832 1.90155 1.90834 1.96953 1.90618 1.90393 1.91284 1.91329 1.85450 1.92417 1.93718 1.94340 1.89271 1.88834 1.87622 1.94486 1.93746 1.93786 1.88095 1.88136 1.87860 -3.05306 -0.91488 1.18934 -0.02594 3.12735 2.02241 -0.09247 -2.11491 -1.13190 3.03640 1.01397 -1.40957 2.73395 0.70799 1.74367 -0.39600 -2.42197 -3.09162 -1.02197 1.06121 1.07854 -3.13499 -1.05181 -0.98460 1.08506 -3.11495 -3.13108 -1.01386 1.04508 -1.00880 1.10842 -3.11582 1.03261 -3.13335 -1.07441 -1.03962 3.12501 1.00276 3.10900 0.99044 -1.13181 1.08156 -1.03700 3.12393 3.13393 1.01580 -1.01453 -1.03562 3.12943 1.09910 1.03060 -1.08753 -3.11786 -3.11457 1.04050 -0.98951 -1.01473 3.14034 1.11033 1.03368 -1.09444 -3.12445 -3.13929 -1.00720 1.01285 -1.00533 1.12676 -3.13638 1.01529 -3.13580 -1.11576 -1.01424 -3.11179 1.08187 1.04895 -1.04860 -3.13813 -3.11583 1.06981 -1.01972 -3.14122 -1.04454 1.04450 1.01362 3.11029 -1.08385 -1.01545 1.08123 -3.11291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.008176 0.002198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.112229e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 11 36 4 4 6 8 6 7 15 16 17 18 11 19 20 9 21 22 10 23 24 12 25 26 13 27 14 28 29 30 31 32 33 34 35 1.4811 0.9905 1.2888 1.3863 1.4794 1.4781 1.5458 1.5439 1.1094 1.1038 1.1062 1.109 1.5377 1.1092 1.1079 1.5474 1.106 1.1054 1.5446 1.1072 1.1072 1.5463 1.1107 1.1102 1.539 1.1146 1.5438 1.1091 1.1086 1.1049 1.1059 1.1072 1.1054 1.1063 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 6 2 6 6 6 7 7 15 3 3 3 5 5 17 5 5 5 11 11 19 3 3 3 9 9 21 8 8 8 10 10 23 9 9 9 12 12 25 1 1 1 7 7 13 10 10 10 14 14 28 11 11 11 30 30 31 12 12 12 33 33 34 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 36 6 8 8 3 7 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 7 13 27 13 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.0901 123.2276 114.0024 122.767 115.4638 110.9324 110.1375 110.1595 109.2406 108.9532 107.3358 114.1588 105.58 108.3678 110.1771 109.9997 108.3278 112.8535 110.1653 109.6524 108.4018 108.2205 107.3775 113.831 107.6247 107.7801 110.3242 109.2382 107.8461 111.8711 108.2114 109.8851 110.0185 109.8644 106.8502 112.8752 109.7187 109.4789 109.1228 109.1204 106.3102 105.5349 111.0345 109.0853 112.7768 108.9506 109.3411 112.8448 109.2164 109.0876 109.5968 109.6243 106.2549 110.2473 110.993 111.3488 108.4447 108.1919 107.4997 111.4324 111.008 111.0313 107.7709 107.794 107.6357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 6 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 7 7 7 27 27 27 10 10 10 28 28 28 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 13 27 2 2 5 17 18 5 17 18 9 21 22 9 21 22 3 17 18 3 17 18 3 17 18 11 19 20 11 19 20 11 19 20 1 13 27 1 13 27 1 13 27 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -174.9909 -52.4836 68.0823 -1.4713 179.1528 115.6799 -5.4864 -121.3705 -64.9981 173.8356 57.9515 -80.742 156.6608 40.5848 99.8788 -22.7184 -138.7943 -177.1572 -58.5733 60.7843 61.7748 -179.6414 -60.2837 -56.4354 62.1485 -178.4939 -179.4031 -58.0898 59.8793 -57.8078 63.5055 -178.5254 59.164 -179.5227 -61.5535 -59.5844 179.0319 57.4336 178.1076 56.7239 -64.8744 61.9468 -59.4369 178.9648 179.5583 58.1998 -58.1279 -59.3388 179.3027 62.975 59.0464 -62.3121 -178.6398 -178.445 59.6221 -56.6874 -58.1358 179.9313 63.6218 59.2293 -62.7036 -179.013 -179.8742 -57.7157 58.0244 -57.6064 64.5521 -179.7078 58.1661 -179.6754 -63.9353 -58.1226 -178.3044 61.9737 60.0861 -60.0957 -179.8177 -178.537 61.2812 -58.4408 -179.966 -59.8351 59.8579 58.0895 178.2205 -62.0866 -58.1668 61.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.049160 0.000000 5.215618 2.109309 0.000000 6.182629 1.236812 1.321087 0.000000 2.914200 3.883230 2.477002 3.589703 0.000000 4.323636 2.901221 1.457797 2.338616 1.530160 0.000000 2.410188 5.079251 3.847545 4.829062 1.534846 2.556481 0.000000 6.010514 3.353102 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0.88220 0.89871 0.90046 0.08661 0.13576 0.15886 1.17429 0.81410 0.73564 0.62475 0.86631 0.88684 0.90258 0.08084 0.17309 0.16704 1.17426 0.81417 0.72639 0.60309 0.88076 0.91214 0.88647 0.08995 0.16972 0.12524 1.17427 0.81424 0.72586 0.59656 0.88337 0.90177 0.88987 0.07970 0.14576 0.14054 1.17440 0.81414 0.74616 0.51065 0.91175 0.91885 0.73458 0.06265 0.16814 0.00600 1.17426 0.81426 0.72635 0.58958 0.88067 0.90525 0.89008 0.09301 0.14776 0.14734 1.17422 0.81426 0.72899 0.67068 0.88368 0.92829 0.91826 0.15192 0.22750 0.22749 1.17422 0.81433 0.72658 0.66982 0.90464 0.90402 0.91466 0.18973 0.19079 0.21218 0.52005 0.29528 0.51170 0.21763 0.51490 0.24197 0.51900 0.26772 0.51721 0.28987 0.51509 0.27730 0.51802 0.27345 0.51423 0.24235 0.51663 0.26697 0.51581 0.26968 0.51905 0.29354 0.51849 0.28532 0.52584 0.28484 0.51934 0.27696 0.51888 0.27409 0.51126 0.25055 0.51364 0.27173 0.51605 0.27867 0.51597 0.26386 0.51560 0.27162 0.51573 0.27379 0.49950 0.15701 -1.4155 5.0846 -2.5068 5.8430 -77.6255 -96.8191 -88.0081 -4.6673 1.8036 6.4350 9.8587 -9.3348 -0.5239 -4.6673 1.8036 6.4350 -45.7579 25.0041 8.4560 -37.1679 20.1989 11.1528 -6.5802 -0.5947 0.1580 -13.4343 -5825.3924 -1504.3744 -349.6898 -240.3865 -60.7552 -41.8393 45.8361 -38.0458 11.2418 -1162.9348 -1029.4000 -284.2678 78.7790 -30.3067 -44.6939 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904929 0.000000 5.259667 2.262633 0.000000 6.015666 1.288845 1.386347 0.000000 2.902714 3.825966 2.539680 3.605332 0.000000 4.313769 2.752323 1.479441 2.521603 1.545754 0.000000 2.403746 4.806620 3.885238 4.873086 1.543909 2.545240 0.000000 5.928526 3.574866 1.478068 2.402852 3.245318 2.596235 4.678940 0.000000 5.758679 4.324175 2.535213 3.185070 3.609947 3.548026 5.126053 1.547392 0.000000 6.915868 5.756963 3.893236 4.539780 4.887626 4.878023 6.322088 2.561456 1.544629 0.000000 1.481094 6.071894 5.104546 6.095040 2.567515 3.929066 1.537674 5.697214 5.799297 6.859210 0.000000 7.281406 6.764900 5.109540 5.623436 5.772966 6.039778 7.170994 3.948691 2.575614 1.546290 7.443000 0.000000 2.489632 7.209090 6.422264 7.381306 3.942617 5.107129 2.562245 7.092542 7.305866 8.340589 1.538956 8.941128 0.000000 8.618428 8.174864 6.438352 6.979271 7.126371 7.368257 8.467992 5.135774 3.954754 2.574495 8.683398 1.543830 10.134607 0.000000 3.275210 4.576096 2.827388 4.070428 1.109399 2.191093 2.177908 2.993630 3.161560 4.196794 2.794099 5.055977 4.224204 6.307217 0.000000 2.529490 3.667129 2.785398 3.539633 1.103804 2.187185 2.170036 3.547885 3.553084 4.935146 2.798080 5.597680 4.234357 7.047686 1.782951 0.000000 4.466341 2.223117 2.071567 2.540184 2.189169 1.106153 2.782256 3.457121 4.390515 5.806576 4.224124 6.920957 5.233719 8.303337 3.107777 2.544002 0.000000 4.932467 3.526098 2.110158 3.228668 2.189053 1.109038 2.798615 2.859242 4.055888 5.166895 4.228242 6.465536 5.237573 7.658443 2.533192 3.103859 1.795845 0.000000 3.371200 5.287548 4.182543 5.285309 2.189668 2.778919 1.109188 4.858697 5.522256 6.586266 2.161380 7.572106 2.765984 8.764010 2.541812 3.093230 3.108638 2.572708 0.000000 2.633067 4.530011 4.154939 4.889333 2.182081 2.784924 1.107855 5.213891 5.741694 7.064816 2.158027 7.923925 2.784239 9.291118 3.094903 2.513242 2.562920 3.152329 1.786521 0.000000 5.913188 4.331590 2.097076 3.288738 3.183526 2.659074 4.433976 1.105960 2.192347 2.810485 5.423908 4.261156 6.737296 5.278391 2.703402 3.775000 3.677247 2.536156 4.393066 5.120361 0.000000 6.995160 3.767764 2.098693 2.519800 4.275734 3.386921 5.670986 1.105424 2.177982 2.791128 6.765702 4.224794 8.131432 5.245806 4.083592 4.560267 4.089170 3.524721 5.783415 6.126939 1.787299 0.000000 6.071453 4.002211 2.763811 2.913265 4.109486 3.953926 5.648740 2.165901 1.107179 2.186915 6.336489 2.814488 7.855549 4.254916 3.896503 3.801650 4.583278 4.640915 6.178093 6.104055 3.090348 2.504455 0.000000 4.786072 4.556396 2.789615 3.617091 2.978745 3.384657 4.429662 2.187676 1.107238 2.184981 4.891110 2.820694 6.417983 4.256709 2.430762 2.819424 4.250831 3.982261 4.932059 5.117487 2.550667 3.095526 1.778351 0.000000 6.905982 6.277530 4.187417 5.085469 4.858415 4.931577 6.155406 2.804602 2.185660 1.110659 6.639422 2.179403 8.047639 2.797015 4.000521 5.109527 5.962377 5.017104 6.264890 7.011733 2.597748 3.141529 3.103738 2.539438 0.000000 7.851785 5.882311 4.162542 4.605218 5.618826 5.331108 7.079030 2.777258 2.182232 1.110214 7.763730 2.179041 9.232226 2.801215 5.023505 5.708822 6.197101 5.544895 7.280216 7.756799 3.117333 2.547508 2.544004 3.099768 1.777280 0.000000 2.125010 6.560238 5.240676 6.368714 2.786971 4.214627 2.172578 5.542779 5.515625 6.369298 1.114642 6.886183 2.178774 8.009451 2.551308 3.119318 4.757571 4.406862 2.517633 3.079268 5.142284 6.630919 6.185188 4.562780 6.024370 7.328120 0.000000 6.540763 6.917797 5.245377 5.880838 5.406742 5.952885 6.698821 4.245652 2.799807 2.179427 6.765446 1.109054 8.239059 2.182188 4.640910 5.164858 6.840022 6.430327 7.163826 7.491162 4.465162 4.767801 3.130433 2.589596 2.535723 3.093485 6.155929 0.000000 7.537162 6.566550 5.228413 5.475377 6.102126 6.290343 7.558869 4.228541 2.800030 2.177418 7.874513 1.108598 9.401956 2.182203 5.548693 5.763202 7.049028 6.850933 8.068001 8.196191 4.785035 4.399318 2.583214 3.144637 3.092322 2.529091 7.438363 1.774061 0.000000 2.736603 7.056297 6.615759 7.419956 4.260626 5.257764 2.819974 7.480942 7.774357 8.938544 2.183155 9.576373 1.104919 10.850841 4.785615 4.448410 5.148859 5.459021 3.122596 2.586819 7.230117 8.480386 8.214493 6.934188 8.739924 9.784013 3.099516 8.914875 9.943770 0.000000 3.451836 7.567476 6.630274 7.684697 4.263412 5.257248 2.831890 7.229743 7.600308 8.548639 2.193342 9.267231 1.105870 10.381180 4.440767 4.796072 5.448725 5.151438 2.579370 3.162548 6.726942 8.227960 8.256628 6.784072 8.136132 9.395085 2.537395 8.620419 9.818780 1.793595 0.000000 2.784538 8.120015 7.290772 8.254359 4.760615 6.051822 3.526414 7.865591 7.910051 8.859840 2.198843 9.304789 1.107206 10.444144 4.909531 4.923507 6.228330 6.227316 3.784492 3.797997 7.509848 8.935971 8.456903 6.943447 8.548693 9.816262 2.525051 8.504539 9.780304 1.791821 1.784720 0.000000 9.047834 8.931837 7.301104 7.782982 7.842806 8.206767 9.156114 6.077141 4.772409 3.537568 9.235463 2.202809 10.677834 1.105368 7.035139 7.655117 9.111838 8.572032 9.526762 9.970803 6.270962 6.231854 4.941218 4.946190 3.813856 3.816534 8.545476 2.528808 2.529494 11.402498 10.992836 10.896524 0.000000 9.410124 8.299412 6.642879 7.058924 7.679132 7.712880 9.078964 5.286650 4.279695 2.841436 9.441332 2.198183 10.907079 1.106335 6.916848 7.639372 8.617851 7.957217 9.330349 9.859973 5.488176 5.162040 4.480766 4.821264 3.158792 2.614905 8.816599 3.108493 2.547970 11.585210 11.117042 11.290627 1.786702 0.000000 8.627298 8.581328 6.655508 7.379320 7.134744 7.437538 8.371010 5.299388 4.278981 2.842056 8.531603 2.198627 9.914919 1.106531 6.206692 7.195436 8.445871 7.594522 8.554350 9.277701 5.208385 5.480326 4.819007 4.476369 2.610798 3.166190 7.757369 2.549038 3.108749 10.708737 10.066407 10.197615 1.787124 1.786103 0.000000 0.990538 6.850048 6.192163 6.946973 3.832558 5.283374 3.278503 6.771666 6.468558 7.525343 2.033331 7.737161 2.619027 9.013353 4.058090 3.440213 5.456650 5.870665 4.141383 3.517473 6.729974 7.852237 6.780153 5.437015 7.487713 8.514437 2.440591 6.898182 8.005553 2.929870 3.652197 2.497290 9.349450 9.875135 8.994874 0.000000 0.6372437 0.2677830 0.2045029 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= 177 177 177 177 177 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 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= 8256 NPrTT= 40830 LenC2= 7260 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.91D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -652.813638226583 -652.834991241096 -0.021353014513 -650.274843765884 2.560147475212 -653.022537489979 -2.747693724095 -653.158614963999 -0.136077474020 -653.196408163291 -0.037793199292 -653.219780795349 -0.023372632058 -653.223873168917 -0.004092373568 -653.224227552835 -0.000354383918 -653.224273268814 -0.000045715979 -653.224295521294 -0.000022252480 -653.224311861820 -0.000016340526 -653.224318450094 -0.000006588274 -653.224325510730 -0.000007060636 -653.224325629653 -0.000000118923 -653.224325514754 0.000000114899 -653.224325643545 -0.000000128791 -653.224325646064 -0.000000002519 -653.224325646269 -0.000000000206 -653.224325646289 -0.000000000020 -653.224325646282 0.000000000007 -653.224325646 21 6.511671495573e+02 -3.347159407538e+03 1.130927153706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137932. IVT= 123502 IEndB= 123502 NGot= 2818572288 MDV= 2673600077 LenX= 2673600077 LenY= 2673565780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56899464e-01 2.00041709e+00 -9.86260079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008121432 -0.022389706 0.022897744 -0.033308858 -0.053199185 0.035249501 -0.015166453 0.087627741 -0.033884125 0.067805614 -0.047075508 -0.011390256 -0.000450942 0.002683103 -0.000101482 -0.043550363 0.001616640 0.014169287 0.006793297 -0.002086401 0.008977715 0.012481275 0.010995928 0.003143406 0.004538293 -0.000509975 -0.005618427 -0.001522865 -0.004425523 0.007275703 -0.003955546 -0.001399915 -0.023528665 0.000007034 0.002343245 -0.004339088 -0.002988489 0.003488240 -0.004277800 0.005373830 0.002467172 0.002517122 0.005386301 0.006717108 0.000409217 -0.000975950 -0.000850126 0.003639272 0.001762680 -0.006367841 0.002871633 0.005790246 0.003178396 -0.007681805 -0.001541201 0.003801646 -0.006885610 -0.006779577 -0.004398696 -0.000114882 -0.008022547 0.000777063 -0.000394981 0.003555556 -0.007346950 -0.003955522 0.001613949 -0.006294337 0.002383766 -0.004250527 0.001146464 0.004703213 -0.002933307 0.007393408 -0.003324946 0.003367168 -0.002661198 -0.006877682 0.007899000 0.010071908 -0.006347504 -0.003943193 0.001478435 0.006850366 0.001914964 -0.006836172 0.003099562 -0.001206557 -0.006368296 -0.000231385 -0.001254292 0.002786819 -0.007038970 -0.004394507 0.007526498 0.001946152 0.006610773 0.003308912 0.002991423 0.003561081 -0.001907968 -0.006206652 -0.002387359 0.006486303 -0.002686489 -0.007949959 0.008222766 0.011761189 0.087627741 0.015900374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.288094678183 -653.288259542167 -0.000164863984 -653.288214500847 0.000045041320 -653.288259479533 -0.000044978687 -653.288262637168 -0.000003157634 -653.288114117700 0.000148519468 -653.288114256621 -0.000000138922 -653.288114232849 0.000000023773 -653.288114303563 -0.000000070715 -653.288114305993 -0.000000002429 -653.288114306047 -0.000000000054 -653.288114306274 -0.000000000227 -653.288114306278 -0.000000000004 -653.288114306 13 6.500425835607e+02 -3.338152828175e+03 1.127225704898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137932. IVT= 123502 IEndB= 123502 NGot= 2818572288 MDV= 2673600077 LenX= 2673600077 LenY= 2673565780 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= 17020 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 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 -18.759011 -18.758567 -14.092803 -14.054286 -9.957116 -9.939973 -9.933069 -9.899917 -9.898738 -9.897593 -9.896269 -9.895564 -9.893729 -9.883332 -1.020813 -0.925231 -0.866512 -0.734424 -0.728014 -0.694045 -0.684986 -0.644641 -0.626641 -0.575213 -0.554410 -0.526370 -0.520212 -0.500973 -0.464879 -0.446158 -0.440619 -0.422410 -0.418501 -0.395144 -0.392675 -0.389790 -0.383136 -0.373031 -0.361302 -0.351800 -0.344551 -0.338993 -0.327837 -0.322897 -0.318278 -0.308351 -0.303963 -0.298949 -0.295654 -0.291113 -0.286011 -0.281063 -0.273756 -0.219953 -0.211611 -0.170720 -0.076703 0.039461 0.072131 0.075942 0.082706 0.087387 0.091174 0.100051 0.107883 0.116248 0.116713 0.120515 0.127628 0.139900 0.142387 0.144822 0.150325 0.152816 0.165733 0.167394 0.170885 0.173671 0.175537 0.178707 0.185451 0.195149 0.201733 0.205772 0.213203 0.218734 0.222163 0.229224 0.236109 0.242932 0.248897 0.252986 0.265340 0.269155 0.273554 0.277919 0.287325 0.304881 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2.995444 3.044373 2.837772 3.092666 2.924621 2.966404 2.851866 2.901687 3.014708 3.019953 2.658061 2.801575 2.894506 2.712750 2.638646 2.681285 2.675604 2.571448 2.682195 2.619159 2.836271 2.624526 2.617416 2.868829 2.761726 2.589172 2.800635 2.683888 2.712859 3.152833 2.885358 2.804546 3.533731 3.244837 2.960891 4.765879 4.738936 57.415299 57.415772 57.407686 57.410913 57.398964 57.390930 57.388116 57.380911 57.374714 57.377595 80.087488 80.061500 105.851898 105.847658 6.500425835607D+02 PT3947.400S 2017-08-31T02:02:19.000+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 36 O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.438796 -0.204796 -0.015475 0.031584 -0.359028 -0.449552 -0.386031 -0.425477 -0.382202 -0.351935 -0.047313 -0.368568 -0.725276 -0.700978 0.184669 0.270668 0.243130 0.213278 0.192925 0.207604 0.208529 0.243427 0.216392 0.214510 0.187416 0.196187 0.189325 0.203703 0.207034 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85947 0.94454 0.92506 1.30222 1.16134 0.96755 0.51064 0.41342 0.24621 1.13271 0.85895 0.98614 0.92810 1.12947 1.12565 1.04732 0.32321 0.37080 0.38857 1.15942 0.83081 0.84591 0.69360 0.95956 0.95875 1.08748 0.11199 0.09408 0.32561 1.16048 0.82963 0.95862 0.84882 1.08641 0.81547 0.78804 0.16351 0.09503 0.20818 1.17428 0.81424 0.72582 0.61458 0.86602 0.87173 0.92527 0.07858 0.09296 0.17423 1.17429 0.81423 0.73005 0.64471 0.78328 0.93614 0.92470 0.07964 0.14792 0.18820 1.17429 0.81417 0.72551 0.62111 0.87450 0.88541 0.90396 0.09070 0.11512 0.16819 1.17432 0.81419 0.73512 0.63805 0.84040 0.88908 0.90553 0.10095 0.14553 0.14439 1.17430 0.81420 0.72581 0.62002 0.88868 0.89728 0.87387 0.10806 0.13354 0.12302 1.17431 0.81426 0.72409 0.61451 0.88018 0.89152 0.88055 0.10450 0.12310 0.13139 1.17449 0.81412 0.74441 0.53912 0.90131 0.91848 0.70317 0.07521 0.15933 0.00355 1.17431 0.81429 0.72472 0.60823 0.88094 0.89101 0.87785 0.10698 0.13641 0.14273 1.17425 0.81431 0.72660 0.68685 0.87143 0.92171 0.91819 0.13490 0.22283 0.24489 1.17426 0.81437 0.72497 0.68475 0.88621 0.90159 0.91200 0.17270 0.20201 0.22025 0.51519 0.30503 0.50917 0.23108 0.50341 0.23596 0.51196 0.27231 0.51231 0.30073 0.51033 0.27195 0.51363 0.28043 0.51140 0.25115 0.51134 0.26532 0.51451 0.27542 0.51329 0.30254 0.51282 0.29607 0.51695 0.30096 0.51405 0.28836 0.51374 0.28322 0.50748 0.25818 0.50841 0.27549 0.51029 0.28138 0.51111 0.27047 0.51077 0.27725 0.51093 0.28046 0.49051 0.16912 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.462831 -0.290912 -0.067221 0.045811 -0.337700 -0.423169 -0.372968 -0.387555 -0.358777 -0.338424 -0.033209 -0.357469 -0.715972 -0.693099 0.179779 0.259750 0.260627 0.215728 0.186956 0.217723 0.205946 0.237457 0.223345 0.210067 0.184169 0.191102 0.182094 0.197583 0.203038 0.234334 0.216104 0.208330 0.218412 0.211975 0.208610 0.340371 0.00000 -3.94746439e-01 2.40388718e+00 -8.96794042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0033 6.1101 -2.2794 6.5981 -76.7374 -103.3106 -85.3244 -5.9587 0.6201 5.4784 11.7201 -14.8532 3.1331 -5.9587 0.6201 5.4784 -43.0629 74.1061 24.6673 -27.1975 18.6216 11.5998 -7.6587 -0.1495 8.1968 -9.9506 -4881.1900 -2052.1358 -405.0949 -187.4301 -13.6511 -101.8178 -81.2886 -1.2929 -116.9083 -1074.1375 -877.8073 -335.5704 14.7918 -29.8935 -55.2302 0 -653.2881143 7.765E-9 1.066E-5 8.7135993,-11.0429595,2.3293602,-4.4301553,0.4610144,4.0730528 C01 [X(C10H22N2O2)] -0.3947464 2.4038872 -0.896794 @ 0.000020962 0.000015285 0.000002556 -0.000011571 -0.000018042 0.000020943 0.000002678 -0.000035210 0.000045984 0.000002810 0.000032616 -0.000020985 -0.000013658 -0.000013724 -0.000006036 0.000023166 0.000011490 -0.000007244 -0.000011379 -0.000007235 0.000001365 -0.000028244 -0.000011326 -0.000001569 0.000008507 -0.000003755 0.000017107 -0.000007635 -0.000014599 -0.000025094 -0.000004665 -0.000000555 0.000000727 0.000003017 0.000012416 0.000003957 0.000004820 0.000008639 0.000004473 -0.000001325 -0.000003197 -0.000008595 -0.000000519 0.000009542 -0.000004155 0.000004599 0.000007731 0.000005435 -0.000002210 -0.000007097 0.000013095 0.000000763 -0.000004087 -0.000000454 0.000003858 -0.000002783 0.000004025 -0.000000859 -0.000005290 0.000003867 0.000002467 0.000007609 0.000000236 0.000003699 -0.000007805 0.000003426 0.000001165 0.000012044 0.000000051 -0.000000554 0.000004014 0.000001367 -0.000002047 -0.000001414 -0.000008286 0.000002038 -0.000001056 -0.000002615 0.000006251 0.000005999 -0.000006896 -0.000001951 0.000001859 -0.000005047 0.000006865 0.000000723 -0.000004061 -0.000001894 -0.000002524 0.000003179 0.000000858 -0.000003178 -0.000000698 0.000001448 0.000007074 -0.000001592 0.000002227 0.000004671 -0.000009530 0.000002837 -0.000001602 -0.000007744 -0.000000671 0.000000559 -0.000013606 -0.000015851 0.000002208 0.000002415 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000157521 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18141.inp" -scrdir="/scratch/" chk=000157521-Freq.chk nprocshared=8 mem=21GB #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 000157521 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000472 0.000104 0.089906 0.028786 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.654262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.5964356444 184 424 184 56 56 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904928 0.000000 5.259667 2.262632 0.000000 6.015666 1.288845 1.386347 0.000000 2.902714 3.825965 2.539679 3.605331 0.000000 4.313768 2.752322 1.479441 2.521603 1.545754 0.000000 2.403746 4.806619 3.885239 4.873086 1.543910 2.545240 0.000000 5.928526 3.574865 1.478067 2.402852 3.245317 2.596234 4.678941 0.000000 5.758680 4.324176 2.535214 3.185070 3.609947 3.548027 5.126054 1.547393 0.000000 6.915868 5.756962 3.893236 4.539780 4.887625 4.878022 6.322088 2.561456 1.544629 0.000000 1.481093 6.071893 5.104546 6.095040 2.567515 3.929066 1.537674 5.697214 5.799297 6.859209 0.000000 7.281406 6.764900 5.109541 5.623437 5.772966 6.039778 7.170995 3.948692 2.575614 1.546291 7.443000 0.000000 2.489632 7.209089 6.422263 7.381306 3.942617 5.107128 2.562245 7.092542 7.305866 8.340589 1.538956 8.941129 0.000000 8.618429 8.174864 6.438353 6.979272 7.126371 7.368258 8.467993 5.135775 3.954754 2.574496 8.683398 1.543830 10.134607 0.000000 3.275210 4.576096 2.827389 4.070428 1.109399 2.191093 2.177909 2.993630 3.161560 4.196794 2.794099 5.055977 4.224204 6.307217 0.000000 2.529491 3.667129 2.785397 3.539633 1.103804 2.187185 2.170036 3.547884 3.553084 4.935146 2.798080 5.597680 4.234357 7.047686 1.782951 0.000000 4.466341 2.223116 2.071567 2.540184 2.189168 1.106153 2.782256 3.457120 4.390515 5.806576 4.224124 6.920958 5.233718 8.303337 3.107777 2.544001 0.000000 4.932466 3.526097 2.110158 3.228668 2.189052 1.109039 2.798615 2.859241 4.055888 5.166895 4.228241 6.465537 5.237571 7.658443 2.533192 3.103858 1.795845 0.000000 3.371200 5.287547 4.182543 5.285308 2.189668 2.778919 1.109189 4.858696 5.522256 6.586265 2.161380 7.572106 2.765984 8.764010 2.541812 3.093230 3.108637 2.572707 0.000000 2.633068 4.530010 4.154939 4.889333 2.182081 2.784924 1.107855 5.213891 5.741694 7.064816 2.158027 7.923925 2.784239 9.291118 3.094904 2.513242 2.562919 3.152328 1.786521 0.000000 5.913188 4.331590 2.097077 3.288739 3.183526 2.659074 4.433976 1.105960 2.192347 2.810485 5.423908 4.261156 6.737295 5.278391 2.703402 3.775000 3.677247 2.536157 4.393065 5.120361 0.000000 6.995160 3.767764 2.098693 2.519800 4.275734 3.386921 5.670986 1.105424 2.177983 2.791128 6.765702 4.224794 8.131431 5.245807 4.083592 4.560266 4.089170 3.524721 5.783415 6.126939 1.787300 0.000000 6.071453 4.002212 2.763811 2.913265 4.109485 3.953925 5.648740 2.165901 1.107179 2.186915 6.336489 2.814488 7.855549 4.254917 3.896502 3.801650 4.583278 4.640915 6.178092 6.104055 3.090348 2.504455 0.000000 4.786072 4.556396 2.789615 3.617091 2.978745 3.384657 4.429662 2.187677 1.107239 2.184981 4.891110 2.820695 6.417983 4.256709 2.430761 2.819423 4.250831 3.982260 4.932058 5.117487 2.550667 3.095526 1.778351 0.000000 6.905982 6.277530 4.187418 5.085470 4.858415 4.931578 6.155407 2.804603 2.185660 1.110659 6.639422 2.179403 8.047639 2.797015 4.000522 5.109526 5.962377 5.017105 6.264890 7.011734 2.597748 3.141530 3.103738 2.539438 0.000000 7.851784 5.882310 4.162542 4.605217 5.618825 5.331108 7.079030 2.777258 2.182231 1.110214 7.763730 2.179041 9.232226 2.801215 5.023505 5.708821 6.197101 5.544895 7.280215 7.756799 3.117333 2.547508 2.544003 3.099768 1.777280 0.000000 2.125009 6.560238 5.240677 6.368714 2.786971 4.214627 2.172578 5.542779 5.515626 6.369298 1.114642 6.886184 2.178774 8.009452 2.551308 3.119318 4.757571 4.406862 2.517633 3.079269 5.142284 6.630919 6.185188 4.562780 6.024370 7.328121 0.000000 6.540763 6.917797 5.245377 5.880839 5.406742 5.952885 6.698822 4.245653 2.799807 2.179428 6.765446 1.109054 8.239060 2.182188 4.640910 5.164858 6.840023 6.430327 7.163826 7.491163 4.465162 4.767802 3.130433 2.589596 2.535723 3.093485 6.155930 0.000000 7.537163 6.566550 5.228413 5.475377 6.102127 6.290343 7.558869 4.228542 2.800030 2.177418 7.874513 1.108598 9.401956 2.182203 5.548693 5.763202 7.049028 6.850934 8.068001 8.196191 4.785035 4.399319 2.583214 3.144637 3.092321 2.529091 7.438363 1.774061 0.000000 2.736603 7.056297 6.615759 7.419956 4.260627 5.257764 2.819973 7.480942 7.774358 8.938544 2.183155 9.576373 1.104918 10.850842 4.785615 4.448410 5.148859 5.459020 3.122596 2.586819 7.230117 8.480386 8.214493 6.934188 8.739924 9.784012 3.099515 8.914876 9.943770 0.000000 3.451836 7.567475 6.630274 7.684697 4.263412 5.257248 2.831889 7.229742 7.600308 8.548638 2.193342 9.267231 1.105870 10.381180 4.440767 4.796072 5.448724 5.151437 2.579371 3.162548 6.726942 8.227960 8.256627 6.784071 8.136132 9.395084 2.537394 8.620419 9.818780 1.793595 0.000000 2.784537 8.120014 7.290772 8.254359 4.760615 6.051821 3.526414 7.865590 7.910051 8.859840 2.198843 9.304789 1.107207 10.444144 4.909531 4.923507 6.228330 6.227315 3.784493 3.797997 7.509848 8.935970 8.456902 6.943446 8.548693 9.816262 2.525050 8.504539 9.780304 1.791821 1.784720 0.000000 9.047834 8.931836 7.301104 7.782982 7.842806 8.206767 9.156115 6.077141 4.772409 3.537568 9.235463 2.202809 10.677834 1.105368 7.035138 7.655117 9.111838 8.572032 9.526761 9.970803 6.270962 6.231854 4.941218 4.946190 3.813855 3.816534 8.545476 2.528807 2.529493 11.402498 10.992836 10.896523 0.000000 9.410124 8.299412 6.642878 7.058924 7.679131 7.712880 9.078964 5.286650 4.279695 2.841436 9.441331 2.198182 10.907078 1.106334 6.916847 7.639371 8.617850 7.957217 9.330349 9.859973 5.488176 5.162040 4.480766 4.821263 3.158792 2.614905 8.816599 3.108492 2.547969 11.585210 11.117041 11.290626 1.786702 0.000000 8.627297 8.581327 6.655507 7.379320 7.134743 7.437538 8.371010 5.299389 4.278980 2.842057 8.531603 2.198627 9.914919 1.106531 6.206692 7.195435 8.445871 7.594522 8.554350 9.277702 5.208385 5.480327 4.819007 4.476369 2.610797 3.166190 7.757369 2.549037 3.108748 10.708737 10.066406 10.197615 1.787124 1.786102 0.000000 0.990538 6.850048 6.192163 6.946974 3.832558 5.283374 3.278503 6.771666 6.468558 7.525343 2.033331 7.737161 2.619028 9.013353 4.058090 3.440213 5.456650 5.870664 4.141383 3.517474 6.729974 7.852237 6.780152 5.437015 7.487713 8.514437 2.440591 6.898183 8.005553 2.929871 3.652198 2.497289 9.349450 9.875135 8.994874 0.000000 C10H22N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,13,12,10,9,5,7,8,6,11,4,3,1,2/CRV:11.2,14.1/rA:36OO1NN2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s3;s8;s9;s1s7;s10;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6372437 0.2677830 0.2045029 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= 8256 NPrTT= 40830 LenC2= 7260 LenP2D= 23222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.91D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -652.878691630501 -652.984834800126 -0.106143169625 -652.914275066999 0.070559733127 -652.631572020269 0.282703046729 -652.631760503890 -0.000188483621 -652.936515878760 -0.304755374869 -653.083322951734 -0.146807072975 -653.253136580430 -0.169813628696 -653.265406112951 -0.012269532520 -653.287928205726 -0.022522092775 -653.288002362282 -0.000074156557 -653.288060709354 -0.000058347071 -653.288062873076 -0.000002163722 -653.288063591937 -0.000000718861 -653.288063770695 -0.000000178758 -653.288063773987 -0.000000003292 -653.288063774346 -0.000000000359 -653.288063774425 -0.000000000079 -653.288063774427 -0.000000000002 -653.288063774 19 6.500427138227e+02 -3.338153108845e+03 1.127225895603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137508. IVT= 123078 IEndB= 123078 NGot= 2818572288 MDV= 2673600501 LenX= 2673600501 LenY= 2673566204 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= 17020 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024898. 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= 17020 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= 7.17D-15 1.00D-09 XBig12= 1.94D+02 9.28D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.17D-15 1.00D-09 XBig12= 9.57D+01 2.55D+00. 108 vectors produced by pass 2 Test12= 7.17D-15 1.00D-09 XBig12= 2.22D-01 5.07D-02. 108 vectors produced by pass 3 Test12= 7.17D-15 1.00D-09 XBig12= 7.20D-05 7.85D-04. 45 vectors produced by pass 4 Test12= 7.17D-15 1.00D-09 XBig12= 3.93D-09 8.31D-06. 3 vectors produced by pass 5 Test12= 7.17D-15 1.00D-09 XBig12= 1.15D-13 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.543 3.119 139.667 -0.183 8.584 113.400 203.297 12.780 241.267 9.089 45.686 212.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.400S 2017-08-31T02:05:02.000+02:00 -18.75901 -18.75857 -14.09280 -14.05430 -9.95711 -9.93997 -9.93308 -9.89992 -9.89874 -9.89758 -9.89625 -9.89557 -9.89372 -9.88333 -1.02082 -0.92523 -0.86651 -0.73442 -0.72801 -0.69405 -0.68498 -0.64464 -0.62664 -0.57521 -0.55441 -0.52637 -0.52021 -0.50097 -0.46488 -0.44616 -0.44062 -0.42240 -0.41850 -0.39514 -0.39267 -0.38979 -0.38313 -0.37303 -0.36130 -0.35180 -0.34455 -0.33899 -0.32784 -0.32289 -0.31828 -0.30835 -0.30396 -0.29895 -0.29565 -0.29111 -0.28601 -0.28106 -0.27376 -0.21995 -0.21161 -0.17072 -0.07671 0.03946 0.07214 0.07595 0.08271 0.08738 0.09117 0.10006 0.10788 0.11625 0.11672 0.12052 0.12763 0.13990 0.14238 0.14482 0.15033 0.15282 0.16573 0.16740 0.17088 0.17367 0.17555 0.17871 0.18545 0.19515 0.20174 0.20578 0.21320 0.21874 0.22217 0.22923 0.23611 0.24294 0.24890 0.25299 0.26534 0.26915 0.27356 0.27792 0.28733 0.30490 0.30706 0.31824 0.32311 0.32680 0.33592 0.35031 0.35591 0.37002 0.38062 0.40124 0.40409 0.41629 0.42663 0.43367 0.43675 0.45364 0.46407 0.47157 0.48461 0.49368 0.50873 0.51823 0.54390 0.55844 0.58816 0.59405 0.62463 0.66171 0.70047 0.72308 0.73659 0.76836 0.77530 0.80031 0.82700 0.84729 0.84950 0.88232 0.89303 0.90888 0.91477 0.96704 0.96886 0.97657 0.99168 0.99956 1.01007 1.01768 1.02718 1.05669 1.05927 1.07557 1.08014 1.08414 1.10256 1.11879 1.14773 1.15071 1.16130 1.17290 1.18476 1.21016 1.21745 1.25470 1.28519 1.32200 1.34585 1.37147 1.47744 1.52041 1.64815 1.67239 22.45590 22.48857 22.55280 22.57539 22.61286 22.62137 22.63723 22.66007 22.66968 22.68404 31.33024 31.46964 41.49010 41.50949 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.462852 -0.290885 -0.067371 0.045809 -0.337722 -0.423118 -0.373136 -0.387339 -0.358755 -0.338317 -0.033098 -0.357320 -0.715962 -0.693146 0.179777 0.259763 0.260634 0.215720 0.186983 0.217747 0.205895 0.237409 0.223309 0.210060 0.184129 0.191058 0.182075 0.197522 0.202996 0.234332 0.216120 0.208333 0.218409 0.211971 0.208600 0.340367 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 O O N N C C C C C C C C C C -0.122484 -0.290885 -0.067371 0.045809 0.101817 0.053236 0.031594 0.055965 0.074615 0.036871 0.148977 0.043199 -0.057176 -0.054166 0.00000 3.24399545e-01 -2.18576143e+00 -1.36209887e+00 1.48542932e+02 3.11870410e+00 1.39666850e+02 -1.83483165e-01 8.58387686e+00 1.13399533e+02 -22.6423 -12.1694 -0.0008 -0.0007 -0.0005 1.5700 9.3003 15.2040 26.6457 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 -19.5227 14.4651 26.3878 42.7784 59.0794 76.4914 91.4352 104.3578 119.4721 133.1162 157.9557 217.2523 223.0524 232.8342 254.7284 273.8882 280.0904 328.9423 352.0338 367.2702 378.1509 438.5088 453.7239 475.5212 511.5558 685.8731 725.1649 748.4364 750.7580 798.1667 821.6061 829.3129 857.3973 894.1122 923.3157 946.2090 980.8822 1005.3289 1007.4253 1030.1969 1045.3788 1059.7093 1071.1786 1073.3732 1100.0263 1105.8514 1115.3352 1146.4289 1186.5344 1218.9739 1228.6483 1241.2374 1247.6713 1267.3572 1276.3847 1284.7318 1289.6938 1298.3467 1310.7819 1317.0229 1325.8405 1339.2764 1351.2747 1354.5768 1361.8709 1366.6979 1385.1104 1386.4371 1388.4620 1447.9090 1453.7809 1460.2207 1464.8726 1468.2630 1470.2593 1471.8607 1476.1200 1479.7440 1480.2284 1487.1350 2921.7531 2952.1311 2970.2404 2972.0088 2972.3267 2972.7387 2974.8401 2979.2156 2987.1179 2994.3129 3002.8594 3023.6951 3035.1533 3043.3173 3044.0573 3063.8671 3068.2743 3072.4621 3073.6654 3078.5963 3085.8609 3563.5350 1.6424 4.1398 3.2721 4.5169 4.3737 3.2474 2.4279 2.7830 1.9230 2.1234 3.5801 3.2670 1.1160 1.0977 3.7389 1.8441 1.7591 3.3457 3.0154 2.7991 4.2707 3.2551 2.6471 2.8849 3.5339 3.9473 1.0678 1.1467 1.2516 2.7712 2.5296 1.2770 1.8532 1.8884 1.7938 1.4046 1.6722 3.2256 3.0767 2.3478 3.0603 2.4705 1.7946 2.2711 1.9892 2.2347 2.4660 1.5791 1.9350 1.7598 1.8798 1.2272 1.2671 1.4510 1.2739 1.0525 1.1218 1.2534 1.3200 1.2946 1.5698 1.4194 1.5735 1.7878 1.6667 1.5412 1.4714 1.3743 1.2163 1.0880 1.0704 1.0857 1.0672 1.0554 1.0730 1.0633 1.0434 1.0911 1.0743 1.0904 1.0839 1.0588 1.0585 1.0607 1.0443 1.0376 1.0551 1.0634 1.0603 1.0976 1.0584 1.1023 1.0971 1.1016 1.0978 1.0982 1.1019 1.1046 1.0992 1.1005 1.0998 1.0662 0.0004 0.0005 0.0013 0.0049 0.0090 0.0112 0.0120 0.0179 0.0162 0.0222 0.0526 0.0909 0.0327 0.0351 0.1429 0.0815 0.0813 0.2133 0.2202 0.2225 0.3598 0.3688 0.3211 0.3843 0.5449 1.0941 0.3308 0.3785 0.4156 1.0402 1.0061 0.5174 0.8027 0.8895 0.9010 0.7409 0.9479 1.9208 1.8397 1.4681 1.9704 1.6346 1.2132 1.5417 1.4182 1.6102 1.8074 1.2228 1.6051 1.5407 1.6719 1.1140 1.1621 1.3732 1.2228 1.0235 1.0994 1.2448 1.3362 1.3230 1.6258 1.5000 1.6928 1.9328 1.8213 1.6961 1.6633 1.5564 1.3815 1.3439 1.3329 1.3640 1.3492 1.3405 1.3666 1.3571 1.3395 1.4077 1.3868 1.4209 5.4518 5.4365 5.5018 5.5199 5.4357 5.4024 5.5015 5.5610 5.5741 5.7984 5.6232 5.9378 5.9547 6.0112 5.9935 6.0738 6.1122 6.1436 6.1185 6.1456 6.1702 7.9773 0.3068 0.2491 2.0356 1.5197 1.0834 2.2937 1.5727 0.0684 0.1781 3.8783 0.9605 0.6663 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