Gaussian 09 GINC-KIMIK2029 CBGUSER 000276824 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,19,13,16,8,11,6,14,15,7,5,12,10,9,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37OO1O1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s2s4s5;s3s4s6;s7;s1s11;s7;s1;s14;s12;s13s16;s15;s15;s18;s19;s20s21;s6;s6;s8;s4;s11;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20558.inp" -scrdir="/scratch/" chk=000276824.chk nprocshared=4 mem=7GB #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 000276824 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 12 14 9 10 9 10 26 6 8 9 10 23 24 8 11 13 25 12 27 16 17 28 15 29 30 18 19 17 31 32 20 33 21 34 22 35 22 36 37 1.3728 1.4641 1.2048 1.2025 1.4298 1.4313 1.0167 1.5036 1.3347 1.5049 1.5219 1.1111 1.1109 1.4759 1.3942 1.4075 1.1 1.411 1.0874 1.4009 1.3949 1.0872 1.5037 1.1048 1.1065 1.4029 1.4015 1.3994 1.0839 1.0913 1.3973 1.088 1.3977 1.0913 1.3992 1.089 1.3983 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 6 6 8 5 5 5 10 10 23 8 8 11 5 5 7 2 2 4 3 3 4 7 7 12 1 1 11 7 7 17 1 1 1 15 15 29 14 14 18 12 12 17 13 13 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 10 26 26 8 9 9 10 23 24 23 24 24 11 13 13 7 25 25 4 5 5 4 6 6 12 27 27 11 16 16 17 28 28 15 29 30 29 30 30 18 19 19 17 31 31 16 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 117.967 112.9421 123.4506 123.6073 128.2488 108.2391 123.5107 105.6302 112.2647 112.1516 110.9364 110.9264 105.0558 120.1298 119.2283 120.6364 124.0903 120.8691 115.0396 123.4552 130.3638 106.181 123.3013 129.6911 107.0075 118.4455 122.042 119.5089 112.3728 125.7626 121.8645 119.6819 120.0587 120.2592 104.8296 108.2174 108.424 112.8966 111.5021 110.6637 119.3728 120.5203 120.0974 118.2668 121.8658 119.8673 121.1036 119.6554 119.2409 119.7248 120.5037 119.7715 119.8571 119.5694 120.5692 120.2338 119.8244 119.9415 120.1362 119.8208 120.0429 119.9488 119.9977 120.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 12 12 12 10 10 26 26 9 9 26 26 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 23 23 24 24 11 11 13 13 8 8 13 13 8 8 11 11 7 7 27 27 1 1 11 11 7 7 28 28 1 1 29 29 30 30 14 14 19 19 14 14 18 18 12 12 31 31 15 15 33 33 15 15 34 34 18 18 35 35 19 19 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 14 14 14 9 9 9 9 10 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 16 15 29 30 2 5 2 5 3 6 3 6 10 23 24 10 23 24 7 25 7 25 2 4 2 4 3 4 3 4 3 4 5 25 5 25 12 27 12 27 17 28 17 28 1 16 1 16 17 31 17 31 16 32 16 32 18 19 18 19 18 19 20 33 20 33 21 34 21 34 13 32 13 32 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 -179.2977 0.588 -179.2581 60.0213 -60.0589 -179.8505 0.0858 0.1473 -179.9165 179.901 -0.0605 -0.0968 179.9418 179.619 -59.351 58.6657 0.0413 121.0713 -120.912 0.1939 -179.4172 179.7129 0.1018 179.8539 -0.0762 0.2517 -179.6785 -179.9491 0.009 58.1612 -121.8807 -58.2021 121.756 67.9517 -112.4167 -112.895 66.7365 179.1652 -0.1434 0.024 -179.2846 -179.4456 0.6986 -0.2968 179.8475 -179.8327 0.2765 -0.5061 179.603 179.8299 -0.0023 -0.2945 179.8733 0.2789 -179.8162 -179.8657 0.0392 -148.2869 32.8319 -30.7139 150.4049 94.6034 -84.2778 -178.5033 1.5589 0.3827 -179.5551 178.8601 -1.889 -0.0129 179.2379 0.0122 -179.893 179.8479 -0.0573 -0.4055 179.8082 179.5328 -0.2535 -0.3361 179.6972 -179.5794 0.4539 0.0583 -179.8151 179.8444 -0.0291 0.3143 -179.8123 -179.7191 0.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10753 LenP2D= 33977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.49D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00638 0.00756 0.00839 0.00970 0.01276 0.01287 0.01525 0.01835 0.01959 0.02010 0.02027 0.02038 0.02057 0.02074 0.02082 0.02090 0.02091 0.02095 0.02106 0.02108 0.02112 0.02115 0.02116 0.02119 0.02130 0.02472 0.02614 0.03306 0.04026 0.05154 0.06422 0.06895 0.07363 0.08830 0.10032 0.11369 0.13838 0.15450 0.15908 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16009 0.16068 0.21968 0.21995 0.22001 0.22738 0.22891 0.23003 0.23403 0.23655 0.23807 0.24114 0.24456 0.24747 0.24948 0.25048 0.25621 0.27266 0.29167 0.30539 0.31483 0.32074 0.32437 0.32903 0.33029 0.33105 0.33531 0.33733 0.34651 0.34721 0.34886 0.34921 0.34953 0.35016 0.35078 0.35160 0.35557 0.37033 0.38217 0.39264 0.40294 0.41162 0.41681 0.41901 0.42661 0.44812 0.45059 0.45345 0.45385 0.45886 0.45912 0.46031 0.46116 0.48619 0.51114 0.60231 0.84467 1.02673 RFO step: Lambda=-1.70352368D-07. 1 2 0.00088905 0.00000036 0.00000027 0.00000020 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 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.64963 2.78876 2.37587 2.36703 2.68871 2.66028 1.93211 2.86695 2.58639 2.82951 2.90787 2.08997 2.09037 2.77207 2.68442 2.70208 2.08082 2.67096 2.06222 2.68130 2.65581 2.07048 2.86368 2.09545 2.10059 2.67670 2.67690 2.67277 2.06618 2.06958 2.67047 2.07385 2.66917 2.06806 2.67150 2.07044 2.67327 2.07064 2.07044 2.05326 1.99429 2.14077 2.14812 2.30497 1.88773 2.09048 1.82892 1.98215 1.98203 1.90196 1.89926 1.86734 2.16759 2.04862 2.06697 2.27751 1.99374 2.01193 2.17519 2.25656 1.85144 2.19080 2.23001 1.86237 2.10546 2.13101 2.04670 2.00493 2.17364 2.10459 2.10427 2.08186 2.09706 1.89604 1.91784 1.89365 1.93178 1.93337 1.89085 2.08567 2.11443 2.08237 2.07475 2.12022 2.08821 2.11032 2.09217 2.08070 2.10270 2.09260 2.08787 2.09804 2.08041 2.10457 2.09517 2.09174 2.09623 2.09997 2.08971 2.09350 2.08802 2.09719 2.09795 3.10851 -0.03965 -3.08207 1.08542 -0.97897 3.13981 -0.00051 0.00071 -3.13961 -3.13805 0.00451 0.00104 -3.13958 -3.12957 -1.05577 1.08315 0.00627 2.08008 -2.06419 -0.00263 3.13560 -3.13794 0.00030 3.13914 -0.00381 -0.00737 3.13287 3.13612 -0.00648 1.00897 -2.13362 -1.02148 2.11911 -0.01756 3.12742 3.12405 -0.01416 3.14038 -0.00599 -0.00122 3.13560 -3.14102 0.00096 0.00058 -3.14063 3.13698 0.00167 -0.00006 -3.13537 -3.13610 0.00119 -0.00143 3.13586 -0.00038 -3.14058 3.14082 0.00062 -2.57571 0.60671 -0.46860 2.71383 1.62913 -1.47163 -3.08851 0.05671 0.01301 -3.12495 3.09671 -0.06400 -0.00413 3.11834 0.00079 3.14101 -3.13658 0.00363 -0.01088 3.14150 3.12709 -0.00371 -0.00689 3.13439 -3.12909 0.01219 -0.00021 -3.13475 3.13056 -0.00398 0.00907 -3.13958 -3.13222 0.00232 0.00000 -0.00006 0.00002 -0.00010 0.00003 -0.00001 0.00001 0.00002 0.00008 -0.00004 -0.00004 0.00000 -0.00003 0.00009 0.00008 0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00002 0.00008 -0.00003 -0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00010 -0.00005 -0.00005 0.00013 -0.00007 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 2.64963 2.78860 2.37593 2.36696 2.68879 2.66028 1.93213 2.86698 2.58650 2.82940 2.90775 2.09000 2.09030 2.77220 2.68457 2.70209 2.08078 2.67090 2.06214 2.68129 2.65580 2.07050 2.86375 2.09546 2.10061 2.67669 2.67691 2.67276 2.06616 2.06958 2.67048 2.07386 2.66919 2.06805 2.67150 2.07045 2.67327 2.07065 2.07044 2.05345 1.99425 2.14070 2.14824 2.30516 1.88765 2.09037 1.82902 1.98211 1.98207 1.90175 1.89942 1.86730 2.16781 2.04852 2.06685 2.27779 1.99353 2.01186 2.17508 2.25661 1.85150 2.19079 2.23005 1.86235 2.10548 2.13098 2.04673 2.00490 2.17362 2.10465 2.10438 2.08178 2.09703 1.89604 1.91786 1.89374 1.93175 1.93331 1.89083 2.08567 2.11442 2.08239 2.07473 2.12018 2.08827 2.11029 2.09216 2.08073 2.10269 2.09262 2.08787 2.09803 2.08040 2.10459 2.09518 2.09173 2.09623 2.09998 2.08971 2.09350 2.08801 2.09719 2.09796 3.10890 -0.03905 -3.08264 1.08487 -0.97955 3.14003 -0.00024 0.00074 -3.13953 -3.13814 0.00396 0.00114 -3.13995 -3.13027 -1.05667 1.08219 0.00581 2.07941 -2.06491 -0.00193 3.13615 -3.13749 0.00060 3.13934 -0.00366 -0.00696 3.13322 3.13624 -0.00588 1.00920 -2.13291 -1.02118 2.11990 -0.01769 3.12744 3.12399 -0.01407 3.14046 -0.00553 -0.00122 3.13598 -3.14107 0.00085 0.00061 -3.14066 3.13720 0.00170 -0.00021 -3.13571 -3.13639 0.00092 -0.00150 3.13581 -0.00045 -3.14058 3.14082 0.00069 -2.57694 0.60550 -0.46982 2.71263 1.62783 -1.47291 -3.08852 0.05665 0.01297 -3.12504 3.09672 -0.06395 -0.00410 3.11842 0.00088 3.14102 -3.13651 0.00363 -0.01087 3.14151 3.12715 -0.00366 -0.00688 3.13439 -3.12914 0.01214 -0.00018 -3.13473 3.13059 -0.00395 0.00903 -3.13962 -3.13224 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000023 0.003470 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 12 14 9 10 9 10 26 6 8 9 10 23 24 8 11 13 25 12 27 16 17 28 15 29 30 18 19 17 31 32 20 33 21 34 22 35 22 36 37 1.4021 1.4757 1.2573 1.2526 1.4228 1.4078 1.0224 1.5171 1.3687 1.4973 1.5388 1.106 1.1062 1.4669 1.4205 1.4299 1.1011 1.4134 1.0913 1.4189 1.4054 1.0957 1.5154 1.1089 1.1116 1.4164 1.4166 1.4144 1.0934 1.0952 1.4132 1.0974 1.4125 1.0944 1.4137 1.0956 1.4146 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 9 9 10 6 6 8 5 5 5 10 10 23 8 8 11 5 5 7 2 2 4 3 3 4 7 7 12 1 1 11 7 7 17 1 1 1 15 15 29 14 14 18 12 12 17 13 13 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 10 26 26 8 9 9 10 23 24 23 24 24 11 13 13 7 25 25 4 5 5 4 6 6 12 27 27 11 16 16 17 28 28 15 29 30 29 30 30 18 19 19 17 31 31 16 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 117.6432 114.2646 122.6571 123.0781 132.065 108.1587 119.7756 104.7896 113.5687 113.5619 108.9743 108.8197 106.9907 124.1939 117.3773 118.4287 130.4915 114.233 115.2753 124.629 129.2912 106.0797 125.5237 127.7704 106.7059 120.6341 122.0979 117.2674 114.8742 124.5404 120.5844 120.566 119.2815 120.1525 108.6353 109.8841 108.498 110.6826 110.7741 108.3376 119.5002 121.148 119.311 118.8744 121.4797 119.6454 120.9123 119.8725 119.2151 120.4761 119.8973 119.6263 120.2091 119.1985 120.5832 120.0441 119.8476 120.1054 120.3196 119.7314 119.949 119.6347 120.1602 120.2038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 14 14 12 12 12 10 10 26 26 9 9 26 26 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 23 23 24 24 11 11 13 13 8 8 13 13 8 8 11 11 7 7 27 27 1 1 11 11 7 7 28 28 1 1 29 29 30 30 14 14 19 19 14 14 18 18 12 12 31 31 15 15 33 33 15 15 34 34 18 18 35 35 19 19 36 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 14 14 14 9 9 9 9 10 10 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 16 15 29 30 2 5 2 5 3 6 3 6 10 23 24 10 23 24 7 25 7 25 2 4 2 4 3 4 3 4 3 4 5 25 5 25 12 27 12 27 17 28 17 28 1 16 1 16 17 31 17 31 16 32 16 32 18 19 18 19 18 19 20 33 20 33 21 34 21 34 13 32 13 32 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 178.1045 -2.2718 -176.5896 62.19 -56.0907 179.898 -0.029 0.0407 -179.8862 -179.7971 0.2586 0.0595 -179.8848 -179.3114 -60.491 62.0601 0.3593 119.1798 -118.2691 -0.1509 179.6567 -179.7905 0.0171 179.8593 -0.2183 -0.4223 179.5001 179.6862 -0.3712 57.8099 -122.2475 -58.5264 121.4162 -1.0058 179.1882 178.9947 -0.8113 179.9308 -0.343 -0.0698 179.6565 -179.9673 0.0548 0.0332 -179.9447 179.7356 0.0956 -0.0035 -179.6435 -179.6855 0.0683 -0.082 179.6718 -0.0219 -179.9423 179.9558 0.0354 -147.5773 34.762 -26.8485 155.4907 93.3425 -84.3182 -176.9585 3.2494 0.7456 -179.0465 177.4283 -3.6671 -0.2368 178.6678 0.0455 179.9664 -179.7129 0.208 -0.6236 179.9948 179.169 -0.2125 -0.3946 179.5876 -179.2839 0.6983 -0.012 -179.608 179.3679 -0.2281 0.5194 -179.8848 -179.4627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 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0.83037 1.16240 1.20234 1.04844 0.33751 0.35867 0.26753 1.13244 0.85922 0.97618 0.82078 1.21993 1.07351 1.11979 0.39305 0.22241 0.34031 1.15925 0.83101 0.83492 0.72482 1.03350 1.01245 1.05369 0.29224 0.19751 0.28733 1.17436 0.81398 0.75658 0.37583 0.86337 0.90859 0.83661 0.05680 -0.11886 0.03016 1.17416 0.81415 0.72178 0.70243 0.91873 0.87645 0.92945 0.18665 0.10779 0.20261 1.17433 0.81392 0.75722 0.39687 0.90921 0.87378 0.83785 -0.12765 -0.06509 0.02051 1.17436 0.81390 0.75023 0.60892 0.86458 0.91726 0.83703 0.12313 0.14056 0.19106 1.17452 0.81395 0.79628 0.19784 0.86858 0.82100 0.81905 0.16991 0.13688 0.12135 1.17455 0.81407 0.79613 0.21972 0.83748 0.87050 0.78299 0.14520 0.08704 0.11555 1.17429 0.81395 0.74593 0.57002 0.90248 0.88642 0.86062 0.11933 0.25763 0.24580 1.17442 0.81395 0.77980 0.27271 0.82632 0.85344 0.87539 -0.08303 0.03134 0.06331 1.17432 0.81406 0.74786 0.55056 0.93070 0.86357 0.84604 0.18730 0.15960 0.14727 1.17436 0.81405 0.74481 0.68310 0.74751 0.95257 0.91172 0.06072 0.16222 0.17769 1.17435 0.81392 0.75645 0.38983 0.87152 0.82278 0.91370 -0.03846 0.05348 -0.19964 1.17426 0.81412 0.74547 0.53317 0.93760 0.86700 0.85800 0.11030 0.14425 0.20503 1.17439 0.81407 0.75475 0.52464 0.90948 0.86770 0.84004 -0.03797 0.17690 0.18205 1.17435 0.81404 0.75130 0.53880 0.87479 0.83263 0.92496 0.12813 0.18838 0.21820 1.17436 0.81400 0.75249 0.55005 0.89158 0.82948 0.90740 0.17280 0.16072 0.12017 1.17439 0.81412 0.75627 0.50584 0.88059 0.82583 0.91431 0.16570 0.14900 0.03883 1.17439 0.81411 0.75613 0.50836 0.86664 0.82612 0.92810 0.04338 0.14806 0.16050 1.17439 0.81414 0.75637 0.51621 0.87895 0.83487 0.90601 0.14022 0.20450 0.01644 0.50130 0.21888 0.49991 0.22551 0.50801 0.22027 0.48586 0.17182 0.51412 0.20833 0.51816 0.23048 0.51516 0.25839 0.51293 0.26146 0.52013 0.21773 0.51792 0.25166 0.52030 0.24246 0.51429 0.22381 0.51927 0.24910 0.51901 0.24848 0.51907 0.24700 -3.9694 2.2021 -1.8137 4.8882 -128.4117 -130.9244 -125.6650 5.0215 -0.2695 -13.6836 -0.0780 -2.5907 2.6688 5.0215 -0.2695 -13.6836 -85.0415 55.1763 -16.6669 -30.0400 -41.5686 -52.5360 -47.4725 -2.2129 9.5520 -23.7871 -10983.2131 -2303.4165 -947.6121 25.0276 -360.3843 84.0721 83.3937 -415.5163 181.1039 -2221.6530 -2084.8811 -476.1873 -189.9341 -36.9386 -37.9927 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 0 278.1974999999998 AuxInfo=1/0/N:22,20,21,17,18,19,13,16,8,11,6,14,15,7,5,12,10,9,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37OO1O1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s2s4s5;s3s4s6;s7;s1s11;s7;s1;s14;s12;s13s16;s15;s15;s18;s19;s20s21;s6;s6;s8;s4;s11;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774700 0.000000 7.088187 4.703548 0.000000 7.350705 2.374470 2.366402 0.000000 5.386486 2.491363 3.645599 2.333759 0.000000 5.041008 3.671885 2.509560 2.365382 1.517127 0.000000 3.695712 4.441372 5.843226 4.908764 2.575349 3.337632 0.000000 4.924398 2.980939 4.979749 3.624756 1.368659 2.637651 1.466916 0.000000 6.882157 1.257258 3.572981 1.422802 1.497313 2.441212 3.902051 2.480034 0.000000 6.510643 3.570464 1.252577 1.407760 2.421029 1.538778 4.756231 3.776307 2.377477 0.000000 2.372942 5.442136 5.677683 5.336035 3.156877 3.259596 1.420531 2.551847 4.643575 4.797268 0.000000 1.402121 6.789286 6.935177 6.743892 4.564919 4.605103 2.462072 3.833344 6.044610 6.141360 1.413412 0.000000 4.220417 5.169737 7.234963 6.097241 3.797054 4.741943 1.429882 2.474971 4.923292 6.108889 2.448761 2.821760 0.000000 1.475749 9.168800 8.516803 8.823879 6.824517 6.515270 4.922359 6.256858 8.321823 7.977951 3.727427 2.462484 5.137443 0.000000 2.429707 10.135258 8.792776 9.474695 7.694141 7.111743 6.121095 7.338797 9.173313 8.458066 4.793198 3.739021 6.526787 1.515395 0.000000 2.497027 7.283799 8.137333 7.647941 5.349751 5.704126 2.859186 4.324247 6.746239 7.235586 2.460029 1.418881 2.453138 2.895033 4.388798 0.000000 3.757731 6.566527 8.248574 7.352053 5.020979 5.741269 2.462425 3.776410 6.254335 7.202973 2.821106 2.439634 1.405397 4.308066 5.794885 1.414368 0.000000 3.686735 11.411195 10.026571 10.762273 8.982061 8.401855 7.336104 8.592124 10.461433 9.731582 6.046874 4.914649 7.627932 2.533125 1.416450 5.357043 6.764734 0.000000 2.834851 9.983056 8.094738 9.047130 7.505486 6.705074 6.330800 7.373110 8.928814 7.917083 4.939127 4.195076 6.977120 2.554165 1.416555 5.130380 6.467722 2.444894 0.000000 4.835714 12.432063 10.586378 11.574858 9.962042 9.219796 8.524786 9.705620 11.413214 10.443352 7.177155 6.153673 8.926613 3.836917 2.456364 6.712349 8.124687 1.413151 2.826743 0.000000 4.218064 11.130942 8.771973 9.994377 8.649268 7.699381 7.672994 8.640808 10.022051 8.771072 6.267998 5.592335 8.374606 3.848300 2.452582 6.530885 7.877222 2.820712 1.412466 2.444883 0.000000 5.052048 12.307279 10.015420 11.227578 9.816583 8.910249 8.675441 9.730544 11.217065 10.010867 7.274946 6.440391 9.259170 4.353796 2.839368 7.217616 8.615534 2.448666 2.452271 1.413696 1.414631 0.000000 4.619800 4.399569 2.841860 3.117820 2.206045 1.105964 3.447555 3.052620 3.216134 2.167412 3.106987 4.329187 4.838767 6.057253 6.566721 5.501334 5.692018 7.913672 6.026819 8.680002 6.997748 8.279550 0.000000 4.623882 4.392652 2.843366 3.110860 2.206128 1.106178 3.463411 3.060723 3.209982 2.165565 3.115742 4.343485 4.862611 6.078466 6.598733 5.523368 5.718052 7.803875 6.257704 8.597820 7.216495 8.339804 1.778139 0.000000 5.845186 2.575588 5.686448 3.946721 2.079143 3.547865 2.177988 1.101122 2.581159 4.439669 3.491992 4.639865 2.609067 7.100245 8.272889 4.860280 4.013328 9.498461 8.382776 10.662769 9.678327 10.746795 4.025146 4.031913 0.000000 8.364173 2.694573 2.698490 1.022430 3.316065 3.351196 5.886834 4.551243 2.153994 2.144359 6.356965 7.765668 7.024064 9.838240 10.460455 8.653988 8.311704 11.744155 9.991081 12.524192 10.891593 12.134958 4.048024 4.040363 4.733191 0.000000 2.521302 5.408502 4.793539 4.830197 2.942377 2.546340 2.203690 2.839542 4.418134 4.057142 1.091279 2.145211 3.456752 3.994270 4.756259 3.427463 3.911385 6.050838 4.629512 7.028325 5.844140 6.943450 2.300530 2.287932 3.914324 5.845320 0.000000 5.315721 4.847728 7.634795 6.184464 4.027242 5.222761 2.185755 2.663026 4.874242 6.438904 3.441201 3.917413 1.095653 6.211163 7.615970 3.444460 2.173135 8.700015 8.064842 10.010617 9.461286 10.354109 5.433482 5.458433 2.320471 7.026711 4.369810 0.000000 2.126162 9.460439 9.085199 9.265521 7.198017 7.008516 5.147599 6.525558 8.681896 8.490728 4.089913 2.772857 5.180874 1.108865 2.170942 2.863784 4.220559 2.664115 3.435542 4.064815 4.604198 4.859694 6.700048 6.480866 7.292425 10.281579 4.488603 6.210378 0.000000 2.110539 9.377301 9.013691 9.185857 7.118251 6.934972 5.065936 6.443275 8.600279 8.415476 4.021102 2.708932 5.094191 1.111585 2.174160 2.791917 4.139201 3.089769 3.046732 4.339789 4.309566 4.835957 6.387285 6.655817 7.208468 10.201052 4.434681 6.121243 1.800219 0.000000 2.793697 8.372374 9.107339 8.719217 6.432673 6.717422 3.952452 5.417020 7.837810 8.254975 3.458006 2.197482 3.437389 2.594659 4.094184 1.093373 2.173873 4.854252 5.055869 6.246181 6.403035 6.913232 6.459030 6.480581 5.926470 9.729356 4.333567 4.338136 2.364555 2.315654 0.000000 4.657909 7.257458 9.286442 8.263693 5.952174 6.777212 3.453675 4.644188 7.087807 8.209198 3.916278 3.430902 2.169739 4.964430 6.478334 2.170697 1.095174 7.320957 7.271432 8.712050 8.669305 9.314528 6.747278 6.775882 4.682730 9.193739 5.006450 2.501223 4.744128 4.667343 2.489736 0.000000 4.034657 11.704385 10.675416 11.238929 9.341914 8.904077 7.495998 8.822072 10.828215 10.290445 6.311198 5.071347 7.609049 2.735234 2.181817 5.256031 6.617714 1.097434 3.440954 2.175924 3.918072 3.440372 8.500077 8.282412 9.655113 12.235698 6.471321 8.641896 2.434755 3.224633 4.598338 7.042374 0.000000 2.514222 9.083727 7.187434 8.111476 6.623098 5.797922 5.623975 6.564190 8.017569 6.990792 4.252752 3.736190 6.390905 2.756448 2.171820 4.824251 6.054394 3.433260 1.094370 3.921003 2.183034 3.446775 5.041600 5.462904 7.588987 9.047363 3.846697 7.454943 3.767670 3.140394 4.957142 6.938503 4.340784 0.000000 5.796193 13.417928 11.591221 12.585939 10.959102 10.235534 9.462421 10.670733 12.412422 11.457676 8.140423 7.069310 9.794322 4.708557 3.446578 7.520841 8.922785 2.176822 3.922351 1.095630 3.439659 2.180082 9.732607 9.572327 11.607807 13.534455 8.030294 10.865651 4.754903 5.178506 6.962749 9.436856 2.500951 5.016571 0.000000 4.865971 11.207078 8.482360 9.892000 8.758653 7.685941 8.065589 8.898560 10.055292 8.613727 6.676181 6.187487 8.888125 4.726961 3.443121 7.233695 8.521755 3.916420 2.175042 3.438560 1.095737 2.179333 6.918773 7.268623 9.959819 10.736496 6.117104 9.954968 5.562736 5.135089 7.213833 9.369130 5.013751 2.512727 4.346611 0.000000 6.115627 13.212391 10.652065 12.014445 10.723782 9.736709 9.703031 10.711391 12.090988 10.750377 8.293612 7.509730 10.328650 5.449338 3.934995 8.311024 9.706750 3.442275 3.445075 2.180668 2.181978 1.095627 9.091610 9.158623 11.745076 12.889513 7.898447 11.423592 5.934917 5.907691 8.004994 10.409422 4.345373 4.353290 2.513722 2.512842 0.000000 0.4465926 0.1121662 0.0905650 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10664 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.15D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.682518228609 -973.798817929215 -0.116299700606 -973.917870834810 -0.119052905594 -973.319701509927 0.598169324882 -974.030991068427 -0.711289558500 -974.075499390825 -0.044508322398 -974.077458614805 -0.001959223980 -974.077546241283 -0.000087626478 -974.077562956064 -0.000016714781 -974.077509967503 0.000052988561 -974.077509046245 0.000000921258 -974.077510491773 -0.000001445528 -974.077510505164 -0.000000013390 -974.077510526452 -0.000000021288 -974.077510528428 -0.000000001976 -974.077510528731 -0.000000000303 -974.077510528744 -0.000000000013 -974.077510528728 0.000000000016 -974.077510529 18 9.703910224024e+02 -5.389302432120e+03 1.885549894831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56167213e+00 8.66382252e-01 -7.13561947e-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 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009045748 -0.004820370 0.001819117 0.034509386 0.043066271 0.054603889 0.004729308 -0.066109171 -0.037805160 -0.019347015 0.009386068 -0.009529528 0.015908319 -0.019334313 0.004010011 -0.012982655 0.001756721 -0.008292894 0.009099454 -0.003104310 0.005015367 -0.007427260 0.023023989 0.007113297 -0.026166548 -0.040357415 -0.046001232 0.006544620 0.054389934 0.039359934 -0.001263529 0.003574271 -0.005658137 0.005700662 -0.006859630 0.008066667 0.003723875 0.006525657 -0.001376222 0.004782544 -0.003664682 0.005109680 0.000432510 0.006746839 -0.009856070 -0.004285235 0.000820029 -0.002191642 0.001892089 0.008985443 -0.007360161 -0.000070293 0.001573274 -0.002965193 0.005969195 0.003145956 0.006909021 -0.008906472 -0.003703862 -0.005804100 0.001256439 -0.002317171 0.008975185 -0.007780709 -0.006883261 0.003128691 0.004907837 -0.001643932 -0.000743446 0.001730073 -0.002683286 0.002168009 0.005785957 -0.002809422 0.000249833 0.003619187 -0.002313146 0.001276528 -0.001225793 -0.002809256 0.002623083 0.004570952 0.002335168 -0.000365894 -0.004741388 0.001481960 -0.002743453 -0.001392674 0.003073533 -0.002578119 -0.005608680 0.001511419 -0.002986413 0.000097221 0.002234482 -0.002033649 0.000243302 0.002028983 -0.005657758 0.001293469 0.000276912 0.000296791 -0.003437956 -0.001794486 -0.002632718 0.000219460 -0.001466001 0.004233904 -0.003333904 -0.003263194 0.001622782 0.066109171 0.014866955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.100484919081 -974.100626172904 -0.000141253823 -974.100626506418 -0.000000333514 -974.100659628196 -0.000033121778 -974.100656753587 0.000002874609 -974.100660287153 -0.000003533566 -974.100660257797 0.000000029356 -974.100660319022 -0.000000061224 -974.100660320924 -0.000000001903 -974.100660321029 -0.000000000105 -974.100660321119 -0.000000000090 -974.100660321 11 9.693423398202e+02 -5.345631553107e+03 1.864226807419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807130 -18.764954 -18.761214 -14.056952 -10.030410 -10.024674 -9.983438 -9.973325 -9.940194 -9.940117 -9.935583 -9.935193 -9.927958 -9.927154 -9.926693 -9.922261 -9.919910 -9.916804 -9.915484 -9.914088 -9.913779 -9.911768 -0.984364 -0.983325 -0.964822 -0.879318 -0.801512 -0.786970 -0.760603 -0.723191 -0.712515 -0.687612 -0.682057 -0.667613 -0.634843 -0.615500 -0.576301 -0.571452 -0.562019 -0.549333 -0.535054 -0.512698 -0.485284 -0.470620 -0.457888 -0.453178 -0.445620 -0.438894 -0.438134 -0.417034 -0.415024 -0.408518 -0.397603 -0.392934 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57.396517 57.387233 57.389164 57.395518 57.400975 57.399653 57.381467 57.382232 80.076289 105.844005 105.843817 105.841665 9.693423398202D+02 PT4502.200S 2018-03-21T05:13:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.276814 -0.173079 -0.157628 -0.426724 0.302578 -0.634187 0.409050 -0.421025 0.080641 0.156773 -0.576477 0.392347 -0.421283 -0.428748 0.442079 -0.389211 -0.206054 -0.445599 -0.373051 -0.224876 -0.225769 -0.242111 0.279816 0.274583 0.271725 0.342319 0.277549 0.251353 0.226452 0.225613 0.262137 0.230420 0.237240 0.261894 0.231629 0.232517 0.233922 0.00000 -10.02467 -9.98344 -9.97332 -9.94019 -9.94012 -9.93558 -9.93519 -9.92796 -9.92715 -9.92669 -9.92226 -9.91991 -9.91680 -9.91548 -9.91409 -9.91378 -9.91177 -0.98436 -0.98332 -0.96482 -0.87932 -0.80151 -0.78697 -0.76060 -0.72319 -0.71251 -0.68761 -0.68206 -0.66761 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 1.13233 0.85934 0.94379 0.91445 0.96270 1.16659 1.29938 0.16111 0.37830 0.46528 1.13253 0.85915 0.97716 0.85554 1.15735 1.16957 1.04481 0.30285 0.34559 0.37266 1.13254 0.85914 0.97895 0.84946 1.31678 1.04039 1.01504 0.43558 0.22249 0.34657 1.15923 0.83102 0.83584 0.71641 0.99639 0.99940 1.11176 0.17017 0.13382 0.43381 1.17435 0.81394 0.74812 0.43833 0.87229 0.90896 0.81550 -0.04606 -0.15341 0.18141 1.17418 0.81413 0.72262 0.70029 0.91334 0.86636 0.93442 0.18318 0.08509 0.23802 1.17437 0.81391 0.75786 0.41313 0.90619 0.91011 0.78628 -0.19580 -0.23494 0.17534 1.17440 0.81383 0.75257 0.63220 0.92811 0.93077 0.74276 0.08645 0.12379 0.20014 1.17457 0.81398 0.79397 0.22659 0.92128 0.81664 0.74461 0.14144 0.11345 0.17422 1.17459 0.81403 0.79302 0.24931 0.86217 0.86479 0.73726 0.15253 0.06713 0.15132 1.17430 0.81390 0.74478 0.61041 0.90315 0.93401 0.79900 0.08414 0.20003 0.24419 1.17445 0.81391 0.77484 0.31471 0.84556 0.87147 0.81721 -0.11536 -0.03842 0.17155 1.17437 0.81404 0.75091 0.56674 0.93469 0.90133 0.77903 0.15626 0.11588 0.23518 1.17438 0.81408 0.74257 0.68620 0.71589 0.92229 0.96260 0.05169 0.14424 0.20638 1.17438 0.81395 0.75493 0.41080 0.88261 0.84677 0.86018 -0.09589 -0.03402 -0.04975 1.17432 0.81411 0.74822 0.54682 0.94229 0.88969 0.80139 0.12711 0.05856 0.25993 1.17440 0.81408 0.75261 0.55009 0.91315 0.92627 0.76828 -0.03648 0.14315 0.22761 1.17439 0.81406 0.75095 0.55271 0.88582 0.86300 0.86401 0.09797 0.20216 0.22252 1.17439 0.81402 0.75216 0.56269 0.91326 0.85131 0.84673 0.18681 0.10279 0.17530 1.17442 0.81415 0.75593 0.51888 0.90029 0.84802 0.85435 0.15998 0.07292 0.12333 1.17442 0.81414 0.75627 0.51958 0.88146 0.86109 0.85950 0.01018 0.15919 0.18223 1.17443 0.81417 0.75625 0.52995 0.89328 0.86239 0.84511 0.10297 0.16609 0.09309 0.50293 0.22208 0.50272 0.22106 0.50902 0.23005 0.48264 0.16789 0.51607 0.21817 0.51477 0.24513 0.51384 0.26215 0.51078 0.26491 0.51626 0.22511 0.51547 0.25362 0.51615 0.25451 0.51338 0.23066 0.51590 0.25528 0.51568 0.25501 0.51560 0.25320 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 37 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283266 -0.217206 -0.196950 -0.387844 0.246569 -0.631627 0.493536 -0.385024 0.079255 0.133850 -0.507910 0.370087 -0.428428 -0.420310 0.436049 -0.362449 -0.233174 -0.427587 -0.379467 -0.222272 -0.218054 -0.237722 0.274991 0.276220 0.260923 0.349470 0.265758 0.240103 0.224005 0.224311 0.258630 0.230909 0.229331 0.255960 0.228822 0.229310 0.231201 0.00000 -1.91117671e+00 1.08314849e+00 -4.80172960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8577 2.7531 -1.2205 5.7155 -130.7539 -128.9566 -127.4945 -1.1418 3.0417 -3.4492 -1.6855 0.1117 1.5738 -1.1418 3.0417 -3.4492 -173.6442 93.1853 17.2887 -50.3599 -65.9368 -22.7444 -5.2180 4.2736 -30.2581 28.5900 -11507.2878 -2739.1298 -651.9331 -392.8450 -127.3436 75.0605 441.3965 -443.5216 454.8767 -2301.1627 -1972.4476 -576.8757 57.8099 -291.0576 -53.9342 0 -974.1006603 9.177E-9 2.916E-5 -1.2531558,0.083042,1.1701137,-0.8489162,2.2614305,-2.5643929 C01 [X(C18H15N1O3)] -1.9111767 1.0831485 -0.480173 @ -0.000064347 0.000052122 0.000023247 0.000021089 -0.000003083 -0.000001496 0.000019189 0.000098458 -0.000014045 -0.000004246 -0.000047126 0.000032601 0.000062779 -0.000031575 0.000033963 0.000063195 -0.000043290 -0.000004913 0.000027051 0.000045154 -0.000000269 0.000038899 0.000044545 -0.000020282 -0.000083748 0.000038425 -0.000004272 -0.000061847 -0.000089609 -0.000039324 -0.000105392 -0.000040508 -0.000030020 0.000042080 -0.000024132 -0.000015160 -0.000036306 -0.000015910 0.000010662 0.000080117 -0.000021155 -0.000005597 -0.000021220 -0.000022007 0.000004600 0.000001431 0.000013462 0.000007932 0.000003859 0.000007801 0.000005701 0.000004287 0.000015539 0.000007038 0.000021946 -0.000003154 -0.000005811 0.000001177 0.000000732 0.000002724 -0.000005647 -0.000001941 -0.000000203 -0.000004726 -0.000000813 0.000002829 0.000009204 -0.000011765 0.000003939 0.000005849 0.000006798 0.000024411 -0.000006254 -0.000028474 -0.000014550 0.000018660 0.000006277 0.000002455 -0.000011581 0.000045856 -0.000000130 0.000010082 0.000001760 0.000002074 0.000003284 -0.000002542 -0.000002237 -0.000016570 0.000007118 -0.000001852 -0.000000024 -0.000007623 0.000000949 0.000005226 0.000001599 -0.000000225 -0.000003978 0.000007816 -0.000002284 -0.000004516 0.000003360 -0.000001275 -0.000005279 0.000002110 -0.000002584 -0.000000072 -0.000002158 0.000002885 -0.000003652 -0.000002066 -0.000001480 278.1974999999998 AuxInfo=1/0/N:22,20,21,17,18,19,13,16,8,11,6,14,15,7,5,12,10,9,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37OO1O1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s2s4s5;s3s4s6;s7;s1s11;s7;s1;s14;s12;s13s16;s15;s15;s18;s19;s20s21;s6;s6;s8;s4;s11;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276824 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,19,13,16,8,11,6,14,15,7,5,12,10,9,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37OO1O1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s2s4s5;s3s4s6;s7;s1s11;s7;s1;s14;s12;s13s16;s15;s15;s18;s19;s20s21;s6;s6;s8;s4;s11;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21335.inp" -scrdir="/scratch/" chk=000276824-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276824 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000213 0.000054 0.086049 0.028321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1537.9617270584 250 588 250 77 77 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 37 37 37 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 0 278.1974999999998 AuxInfo=1/0/N:22,20,21,17,18,19,13,16,8,11,6,14,15,7,5,12,10,9,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37OO1O1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s2s4s5;s3s4s6;s7;s1s11;s7;s1;s14;s12;s13s16;s15;s15;s18;s19;s20s21;s6;s6;s8;s4;s11;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774699 0.000000 7.088187 4.703548 0.000000 7.350705 2.374470 2.366403 0.000000 5.386486 2.491363 3.645599 2.333759 0.000000 5.041008 3.671885 2.509560 2.365382 1.517127 0.000000 3.695712 4.441372 5.843227 4.908764 2.575349 3.337632 0.000000 4.924398 2.980938 4.979749 3.624756 1.368660 2.637652 1.466916 0.000000 6.882156 1.257259 3.572981 1.422802 1.497312 2.441211 3.902051 2.480034 0.000000 6.510643 3.570464 1.252577 1.407760 2.421029 1.538778 4.756231 3.776307 2.377477 0.000000 2.372942 5.442136 5.677683 5.336036 3.156878 3.259597 1.420531 2.551848 4.643575 4.797269 0.000000 1.402122 6.789285 6.935177 6.743892 4.564919 4.605103 2.462072 3.833344 6.044610 6.141360 1.413411 0.000000 4.220417 5.169738 7.234964 6.097241 3.797055 4.741943 1.429882 2.474972 4.923292 6.108889 2.448761 2.821760 0.000000 1.475749 9.168800 8.516803 8.823879 6.824517 6.515270 4.922359 6.256859 8.321822 7.977951 3.727427 2.462484 5.137443 0.000000 2.429707 10.135257 8.792776 9.474695 7.694141 7.111743 6.121095 7.338797 9.173313 8.458066 4.793198 3.739021 6.526787 1.515395 0.000000 2.497027 7.283798 8.137333 7.647941 5.349751 5.704126 2.859186 4.324247 6.746238 7.235586 2.460029 1.418881 2.453138 2.895033 4.388797 0.000000 3.757731 6.566527 8.248574 7.352052 5.020980 5.741269 2.462425 3.776410 6.254335 7.202973 2.821105 2.439634 1.405396 4.308067 5.794884 1.414367 0.000000 3.686735 11.411195 10.026572 10.762273 8.982062 8.401856 7.336104 8.592125 10.461433 9.731583 6.046874 4.914650 7.627932 2.533125 1.416451 5.357043 6.764734 0.000000 2.834851 9.983056 8.094738 9.047130 7.505486 6.705074 6.330800 7.373110 8.928814 7.917083 4.939127 4.195076 6.977121 2.554165 1.416556 5.130380 6.467722 2.444894 0.000000 4.835714 12.432063 10.586378 11.574858 9.962041 9.219796 8.524785 9.705620 11.413214 10.443352 7.177155 6.153673 8.926613 3.836917 2.456364 6.712349 8.124686 1.413151 2.826743 0.000000 4.218064 11.130941 8.771973 9.994377 8.649268 7.699381 7.672994 8.640809 10.022050 8.771072 6.267998 5.592335 8.374606 3.848299 2.452582 6.530886 7.877222 2.820713 1.412465 2.444883 0.000000 5.052048 12.307279 10.015420 11.227579 9.816584 8.910250 8.675441 9.730544 11.217065 10.010867 7.274946 6.440391 9.259170 4.353795 2.839369 7.217616 8.615534 2.448665 2.452271 1.413696 1.414632 0.000000 4.619799 4.399568 2.841860 3.117821 2.206045 1.105964 3.447554 3.052620 3.216134 2.167413 3.106987 4.329187 4.838767 6.057253 6.566721 5.501334 5.692018 7.913673 6.026819 8.680002 6.997748 8.279550 0.000000 4.623882 4.392652 2.843366 3.110859 2.206128 1.106178 3.463412 3.060723 3.209982 2.165564 3.115743 4.343485 4.862612 6.078466 6.598734 5.523368 5.718052 7.803875 6.257705 8.597820 7.216495 8.339804 1.778139 0.000000 5.845186 2.575588 5.686449 3.946721 2.079143 3.547865 2.177988 1.101122 2.581159 4.439669 3.491993 4.639865 2.609067 7.100245 8.272889 4.860280 4.013328 9.498462 8.382776 10.662769 9.678328 10.746796 4.025146 4.031913 0.000000 8.364173 2.694573 2.698490 1.022430 3.316064 3.351195 5.886834 4.551243 2.153994 2.144359 6.356965 7.765668 7.024064 9.838240 10.460455 8.653988 8.311703 11.744155 9.991081 12.524192 10.891593 12.134958 4.048024 4.040362 4.733191 0.000000 2.521301 5.408503 4.793539 4.830197 2.942377 2.546340 2.203690 2.839543 4.418134 4.057142 1.091280 2.145211 3.456752 3.994270 4.756258 3.427462 3.911385 6.050838 4.629512 7.028324 5.844139 6.943450 2.300531 2.287933 3.914324 5.845320 0.000000 5.315722 4.847729 7.634796 6.184464 4.027243 5.222762 2.185756 2.663026 4.874242 6.438905 3.441202 3.917414 1.095654 6.211164 7.615970 3.444460 2.173135 8.700016 8.064843 10.010617 9.461286 10.354110 5.433482 5.458434 2.320471 7.026711 4.369811 0.000000 2.126162 9.460439 9.085199 9.265521 7.198017 7.008516 5.147599 6.525558 8.681896 8.490728 4.089913 2.772857 5.180874 1.108865 2.170942 2.863784 4.220559 2.664116 3.435544 4.064816 4.604199 4.859694 6.700048 6.480866 7.292425 10.281579 4.488603 6.210378 0.000000 2.110539 9.377301 9.013691 9.185857 7.118252 6.934972 5.065936 6.443275 8.600279 8.415476 4.021102 2.708932 5.094191 1.111585 2.174159 2.791918 4.139202 3.089768 3.046732 4.339788 4.309565 4.835956 6.387285 6.655817 7.208469 10.201052 4.434680 6.121244 1.800220 0.000000 2.793697 8.372374 9.107339 8.719218 6.432673 6.717422 3.952453 5.417021 7.837810 8.254976 3.458006 2.197482 3.437389 2.594660 4.094184 1.093374 2.173874 4.854253 5.055869 6.246180 6.403035 6.913232 6.459030 6.480582 5.926470 9.729356 4.333567 4.338137 2.364555 2.315655 0.000000 4.657909 7.257458 9.286443 8.263694 5.952175 6.777212 3.453675 4.644189 7.087807 8.209198 3.916278 3.430902 2.169739 4.964430 6.478334 2.170697 1.095174 7.320957 7.271432 8.712050 8.669305 9.314528 6.747278 6.775883 4.682730 9.193740 5.006451 2.501223 4.744128 4.667344 2.489736 0.000000 4.034657 11.704385 10.675415 11.238929 9.341914 8.904077 7.495998 8.822072 10.828214 10.290445 6.311197 5.071347 7.609048 2.735233 2.181816 5.256031 6.617713 1.097433 3.440954 2.175923 3.918072 3.440371 8.500077 8.282412 9.655113 12.235697 6.471321 8.641896 2.434755 3.224633 4.598338 7.042374 0.000000 2.514222 9.083726 7.187434 8.111476 6.623098 5.797922 5.623974 6.564190 8.017568 6.990792 4.252752 3.736190 6.390905 2.756448 2.171820 4.824251 6.054393 3.433261 1.094371 3.921004 2.183035 3.446776 5.041599 5.462904 7.588987 9.047363 3.846696 7.454943 3.767670 3.140394 4.957142 6.938503 4.340783 0.000000 5.796194 13.417928 11.591221 12.585939 10.959102 10.235535 9.462421 10.670733 12.412421 11.457676 8.140423 7.069310 9.794322 4.708556 3.446579 7.520841 8.922784 2.176821 3.922351 1.095630 3.439659 2.180082 9.732607 9.572327 11.607807 13.534455 8.030294 10.865651 4.754903 5.178505 6.962749 9.436856 2.500951 5.016571 0.000000 4.865972 11.207079 8.482360 9.892001 8.758653 7.685942 8.065589 8.898561 10.055292 8.613727 6.676182 6.187488 8.888126 4.726961 3.443121 7.233695 8.521755 3.916420 2.175042 3.438560 1.095737 2.179333 6.918774 7.268624 9.959820 10.736496 6.117104 9.954969 5.562737 5.135089 7.213833 9.369131 5.013751 2.512728 4.346611 0.000000 6.115628 13.212392 10.652066 12.014446 10.723783 9.736710 9.703032 10.711392 12.090988 10.750378 8.293612 7.509731 10.328651 5.449339 3.934996 8.311025 9.706751 3.442275 3.445075 2.180669 2.181978 1.095628 9.091611 9.158624 11.745077 12.889513 7.898447 11.423593 5.934918 5.907691 8.004995 10.409423 4.345374 4.353291 2.513723 2.512842 0.000000 C18H15NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,20,21,17,18,19,13,16,8,11,6,14,15,7,5,12,10,9,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37OO1O1NC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s2s4s5;s3s4s6;s7;s1s11;s7;s1;s14;s12;s13s16;s15;s15;s18;s19;s20s21;s6;s6;s8;s4;s11;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465926 0.1121662 0.0905650 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= 13203 NPrTT= 68403 LenC2= 10664 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.15D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.716158841841 -973.814398342066 -0.098239500224 -973.931761538354 -0.117363196288 -973.327354409463 0.604407128891 -974.061249378402 -0.733894968939 -974.097538234211 -0.036288855809 -974.100292332751 -0.002754098540 -974.100551984220 -0.000259651468 -974.100581525078 -0.000029540859 -974.100586280448 -0.000004755370 -974.100698400422 -0.000112119974 -974.100698470119 -0.000000069696 -974.100698651791 -0.000000181672 -974.100698789067 -0.000000137275 -974.100698813880 -0.000000024814 -974.100698814911 -0.000000001030 -974.100698815030 -0.000000000119 -974.100698815031 -0.000000000001 -974.100698815 18 9.693420644087e+02 -5.345630939097e+03 1.864226448815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128622. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.42D+02 1.72D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.02D+02 2.65D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.21D-01 9.36D-02. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.10D-04 2.33D-03. 89 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.24D-07 3.45D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.40D-11 3.79D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.23D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.298 -13.513 263.038 12.744 -6.677 99.081 561.864 -28.510 558.379 34.249 -18.619 164.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2947.700S 2018-03-21T05:26:02.000+01:00 -18.80713 -18.76495 -18.76122 -14.05696 -10.03041 -10.02467 -9.98345 -9.97333 -9.94020 -9.94011 -9.93558 -9.93519 -9.92796 -9.92716 -9.92670 -9.92227 -9.91992 -9.91681 -9.91549 -9.91410 -9.91379 -9.91178 -0.98436 -0.98333 -0.96482 -0.87932 -0.80151 -0.78698 -0.76060 -0.72319 -0.71252 -0.68761 -0.68206 -0.66761 -0.63484 -0.61550 -0.57630 -0.57145 -0.56202 -0.54934 -0.53506 -0.51270 -0.48529 -0.47064 -0.45789 -0.45318 -0.44562 -0.43889 -0.43814 -0.41704 -0.41503 -0.40852 -0.39760 -0.39293 -0.39133 -0.38041 -0.37981 -0.37591 -0.36766 -0.36307 -0.35161 -0.34672 -0.33718 -0.33477 -0.32882 -0.31490 -0.31169 -0.30374 -0.29541 -0.27389 -0.25675 -0.24196 -0.23437 -0.23105 -0.22458 -0.21797 -0.21096 -0.11170 -0.05805 -0.05157 -0.04726 -0.04581 -0.02325 0.03298 0.03974 0.05787 0.07435 0.07932 0.08665 0.08941 0.08992 0.09242 0.10182 0.10753 0.11766 0.12533 0.13079 0.13584 0.13780 0.14850 0.15073 0.15437 0.16510 0.16922 0.17126 0.18880 0.19094 0.19429 0.20470 0.21370 0.21893 0.22390 0.23101 0.23741 0.24150 0.24612 0.25682 0.26296 0.26423 0.27447 0.28005 0.28223 0.29121 0.29289 0.29582 0.29774 0.30363 0.31621 0.31878 0.32895 0.33157 0.33347 0.33729 0.34443 0.34968 0.35041 0.35749 0.36668 0.36874 0.37093 0.37292 0.37954 0.38893 0.39033 0.39210 0.39721 0.39876 0.40271 0.40733 0.41721 0.42389 0.43270 0.43482 0.43884 0.45744 0.45958 0.46704 0.47443 0.48485 0.48738 0.49449 0.50422 0.50820 0.51797 0.52425 0.55107 0.55217 0.57561 0.58546 0.59769 0.60039 0.61410 0.61933 0.62603 0.64489 0.65434 0.67160 0.69438 0.70551 0.71306 0.73214 0.74666 0.76068 0.77773 0.77979 0.78845 0.80732 0.81530 0.82698 0.85199 0.86029 0.88862 0.89625 0.90412 0.90801 0.91586 0.93687 0.96075 0.96852 0.97321 0.98323 1.00077 1.01940 1.03672 1.03947 1.05708 1.06820 1.07887 1.09805 1.09857 1.10906 1.12462 1.15813 1.18113 1.20697 1.23859 1.26898 1.30667 1.31796 1.34128 1.34908 1.41037 1.43257 1.47082 1.48438 1.65580 1.68986 1.79720 22.25785 22.32413 22.43243 22.44774 22.50998 22.51647 22.53204 22.54668 22.58833 22.59457 22.62124 22.64961 22.65605 22.67139 22.70975 22.75959 22.76705 22.77625 31.44934 41.52751 41.54351 41.55390 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 37 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283214 -0.217205 -0.196963 -0.387898 0.246714 -0.631579 0.493537 -0.385128 0.079197 0.133888 -0.507799 0.369877 -0.428393 -0.420312 0.436058 -0.362327 -0.233132 -0.427608 -0.379488 -0.222276 -0.218027 -0.237726 0.274966 0.276175 0.260932 0.349476 0.265690 0.240088 0.224004 0.224318 0.258646 0.230889 0.229323 0.255957 0.228819 0.229314 0.231207 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.283214 -0.217205 -0.196963 -0.038422 0.246714 -0.080437 0.493537 -0.124196 0.079197 0.133888 -0.242109 0.369877 -0.188305 0.028010 0.436058 -0.103680 -0.002243 -0.198285 -0.123531 0.006543 0.011287 -0.006519 0.00000 -1.91564013e+00 1.17268350e+00 1.02342575e-01 3.21297679e+02 -1.35134632e+01 2.63038096e+02 1.27442653e+01 -6.67698616e+00 9.90810215e+01 -4.9254 -0.0004 0.0005 0.0005 2.3934 4.2588 12.5527 20.0705 33.2820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4887 20.0534 33.2724 43.0548 63.7088 85.6597 106.3921 139.8227 167.6703 168.6439 182.9046 224.2733 247.6663 263.1396 266.6672 311.3125 393.0081 402.0350 409.5326 442.1548 468.5807 488.2952 524.3942 534.1359 553.5943 586.1292 602.2008 614.3781 616.6373 631.0496 656.3852 685.1800 701.9039 703.8387 742.2979 747.3085 758.7703 790.5090 819.6972 827.5627 854.5956 879.2393 881.3685 885.6920 909.2090 917.9411 951.6122 965.4432 978.5434 981.4339 982.0669 990.1031 996.7143 1004.1250 1012.7997 1027.9426 1070.5952 1086.6473 1101.8010 1150.1332 1165.8048 1173.3635 1175.3481 1187.0416 1192.0322 1204.3422 1226.5796 1233.9549 1255.1216 1293.2658 1301.9900 1316.1988 1316.8918 1356.6709 1377.2883 1388.7236 1399.8135 1428.8122 1440.7908 1447.4247 1473.0739 1476.3771 1487.1422 1576.5661 1596.6821 1613.9848 1618.8189 1639.6430 1677.7157 1689.9777 2939.2825 2998.7850 3002.6551 3051.1711 3089.3430 3115.4236 3129.5997 3134.5204 3143.1173 3153.1828 3158.3018 3169.8087 3172.0980 3196.5044 3559.4577 3.9268 7.3096 6.6984 5.4297 4.2712 6.0449 4.2817 3.7032 6.9162 6.7745 6.2542 3.4615 4.7017 3.7798 6.6875 4.1263 8.9612 2.8209 2.8950 3.5554 2.6273 3.6553 6.7042 5.6380 2.7229 7.7491 3.5342 7.0876 6.9316 6.5425 5.6662 1.9497 2.1134 1.8480 1.6184 2.1256 4.7643 1.5304 4.9661 4.0799 1.2514 3.0000 1.4459 1.5730 2.2929 1.9759 2.2518 1.3929 1.3892 1.4469 5.5259 6.1054 1.3486 2.9327 1.9588 2.1487 3.1932 1.5605 1.7129 1.1470 1.9591 1.0622 2.7859 1.1086 1.3005 1.2246 1.9396 1.7261 4.2400 3.0126 1.5183 1.4035 1.6894 1.6031 2.2557 5.4607 3.4385 1.0849 2.1457 2.4932 1.2590 2.2957 2.2476 5.5772 6.1809 6.4947 6.0971 8.1420 8.5642 11.6865 1.0577 1.0609 1.1032 1.1003 1.0881 1.0879 1.0867 1.0868 1.0923 1.0931 1.0961 1.0999 1.0971 1.0903 1.0794 0.0004 0.0017 0.0044 0.0059 0.0102 0.0261 0.0286 0.0427 0.1146 0.1135 0.1233 0.1026 0.1699 0.1542 0.2802 0.2356 0.8155 0.2686 0.2861 0.4095 0.3399 0.5135 1.0862 0.9477 0.4917 1.5685 0.7551 1.5762 1.5529 1.5350 1.4383 0.5393 0.6135 0.5394 0.5254 0.6994 1.6161 0.5635 1.9659 1.6463 0.5385 1.3664 0.6618 0.7270 1.1168 0.9810 1.2014 0.7649 0.7838 0.8211 3.1400 3.5264 0.7893 1.7422 1.1838 1.3377 2.1564 1.0856 1.2252 0.8939 1.5688 0.8616 2.2675 0.9204 1.0888 1.0465 1.7193 1.5485 3.9354 2.9687 1.5164 1.4325 1.7262 1.7385 2.5211 6.2048 3.9697 1.3050 2.6243 3.0775 1.6097 2.9482 2.9287 8.1675 9.2841 9.9680 9.4138 12.8967 14.2029 19.6652 5.3840 5.6212 5.8602 6.0352 6.1187 6.2214 6.2709 6.2911 6.3580 6.4031 6.4420 6.5113 6.5039 6.5636 8.0576 0.2681 0.1288 0.1222 0.6458 0.6649 0.1358 4.3915 5.3809 1.6011 4.9776 2.1306 3.2227 0.9569 0.4201 1.7957 1.0048 24.2605 0.8521 2.0588 3.1633 13.1860 11.4298 3.9438 7.2029 4.9952 25.1637 0.1850 2.4950 3.0126 17.2210 8.4198 0.8631 44.8589 55.3904 65.3191 91.4905 24.6379 55.7927 20.2490 5.2090 0.1881 4.0402 3.1293 17.3340 11.8759 3.0725 0.9411 9.3015 0.0417 10.8533 2.6064 1.3726 0.5563 115.0557 35.2340 4.2099 55.0567 6.2292 1.8817 0.6866 169.7722 2.6022 193.3583 4.2905 23.9798 3.7668 2.6104 30.7030 360.3941 80.6016 111.3462 3.0910 13.9631 19.6096 22.3265 3.8184 18.3361 23.1194 34.0642 69.1257 17.4285 21.9531 10.6797 112.8641 0.9866 9.5366 3.4707 500.5823 251.8238 223.9308 29.0949 3.1193 27.8150 2.0100 1.7641 9.3469 0.5272 3.5058 23.2694 21.1497 34.3593 10.6595 15.6975 1.9514 80.1759 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 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