Gaussian 09 GINC-KIMIK2035 CBGUSER 000188294 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.20199999999988 0 1 AuxInfo=1/0/N:9,10,20,4,5,19,17,18,11,12,7,8,16,15,13,14,6,2,3,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s6;s6;s4;s5;s7;s8;s2s11s12;s3;;s14s15;s15;s14;s17s18;s15;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1605.inp" -scrdir="/scratch/" chk=000188294.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 000188294 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 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 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 R40 R41 R42 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 17 18 18 19 20 20 20 4 5 6 3 13 14 9 21 22 10 23 24 7 8 11 25 12 26 27 28 29 30 31 32 13 33 13 34 16 18 16 17 20 35 19 36 19 37 38 39 40 41 1.4854 1.4854 1.3913 1.2563 1.4287 1.4474 1.5287 1.1134 1.1156 1.5287 1.1134 1.1157 1.424 1.4244 1.3852 1.0867 1.3846 1.0868 1.0985 1.0961 1.0955 1.0986 1.096 1.0955 1.4128 1.0931 1.412 1.0937 1.4045 1.406 1.4021 1.4044 1.4949 1.0889 1.3975 1.0871 1.3957 1.0885 1.0895 1.0996 1.0996 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 5 3 2 1 1 1 9 9 21 1 1 1 10 10 23 1 1 7 6 6 11 6 6 12 4 4 4 27 27 28 5 5 5 30 30 31 7 7 13 8 8 13 2 2 11 3 3 16 16 16 17 14 14 15 15 15 19 14 14 19 17 17 18 15 15 15 39 39 40 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 6 6 13 14 9 21 22 21 22 22 10 23 24 23 24 24 7 8 8 11 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 13 34 34 11 12 12 16 18 18 17 20 20 15 35 35 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41 116.0951 121.9561 121.9488 118.2695 117.2238 111.6119 108.9134 109.6011 110.3286 110.1575 106.0681 111.621 108.9084 109.5921 110.3327 110.1564 106.0695 120.6965 120.6896 118.6138 120.4626 120.2754 119.262 120.4183 120.2846 119.2971 111.5281 111.9322 111.1679 106.699 107.5851 107.685 111.5279 111.9401 111.1641 106.7042 107.5727 107.688 120.5838 120.1449 119.2712 120.6666 120.0813 119.2521 114.8341 125.91 119.2548 115.758 123.3232 120.7537 119.7851 119.5535 120.6614 119.5347 119.8509 120.6143 120.1731 120.0411 119.7858 119.1131 120.1174 120.7693 120.6389 119.7238 119.637 111.1679 111.1751 112.8171 107.1821 107.1051 107.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 13 3 3 2 2 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 8 8 1 1 7 7 6 6 25 25 6 6 26 26 7 7 33 33 8 8 34 34 3 3 18 18 3 3 16 16 17 17 20 20 16 16 20 20 16 16 16 17 17 17 15 15 36 36 14 14 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 19 9 21 22 9 21 22 10 23 24 10 23 24 7 8 7 8 14 11 12 16 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 25 11 25 12 26 12 26 13 33 13 33 13 34 13 34 2 12 2 12 2 11 2 11 15 35 15 35 19 37 19 37 14 35 14 35 19 36 19 36 39 40 41 39 40 41 18 38 18 38 17 38 17 38 -91.7589 30.2966 145.9286 88.3128 -149.6317 -33.9997 -91.7336 30.3296 145.9554 88.1947 -149.7421 -34.1163 -1.8356 178.1863 178.2403 -1.7378 178.8856 176.7106 -3.6641 143.2017 -41.4447 -58.0097 61.4511 -178.0781 -179.2466 -59.7857 60.6851 63.9827 -176.5564 -56.0856 -58.1287 61.344 -178.1786 -179.3681 -59.8954 60.582 63.8578 -176.6695 -56.1921 179.9817 -0.0576 -0.0397 179.9209 179.956 -0.0996 -0.0225 179.9218 0.0961 -179.9325 -179.865 0.1064 0.0283 -179.9934 -179.9166 0.0617 179.5625 -0.0897 -0.4092 179.9387 -179.5832 0.0271 0.4383 -179.9514 175.5887 -4.3077 0.1062 -179.7902 -174.8931 5.2721 0.2369 -179.5979 -0.3273 179.5683 179.7547 -0.3498 0.2065 -179.7897 -179.8763 0.1275 -59.9156 59.4069 179.7467 120.1671 -120.5104 -0.1706 0.1417 179.9539 -179.8621 -0.0499 -0.3607 179.827 179.473 -0.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 66913 LenC2= 10482 LenP2D= 32906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00386 0.00563 0.00659 0.00748 0.00834 0.00899 0.01311 0.01551 0.01772 0.01787 0.01856 0.01877 0.01961 0.01988 0.02023 0.02036 0.02051 0.02059 0.02076 0.02080 0.02086 0.02111 0.02129 0.02145 0.02153 0.02288 0.03767 0.03959 0.04461 0.05354 0.05376 0.05539 0.05547 0.05591 0.05603 0.07179 0.07241 0.09553 0.09562 0.12945 0.12974 0.15239 0.15914 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16041 0.16079 0.16106 0.21668 0.21931 0.21978 0.22126 0.22674 0.22930 0.23507 0.23914 0.24286 0.24922 0.25000 0.25000 0.25128 0.25643 0.27211 0.29459 0.29540 0.30273 0.32019 0.32234 0.32241 0.32576 0.33132 0.33727 0.33756 0.33841 0.33858 0.33956 0.34002 0.34019 0.34122 0.34155 0.34186 0.34367 0.34462 0.34500 0.34896 0.34959 0.35092 0.35181 0.35196 0.35414 0.39203 0.39721 0.40386 0.41245 0.41379 0.42624 0.42897 0.43001 0.44657 0.45341 0.45822 0.46075 0.46723 0.48775 0.51685 0.67202 RFO step: Lambda=-3.91625058D-06. 1 2 3 0.00270675 0.00000501 0.00000000 0.00000420 0.00000389 0.00000389 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 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D92 D93 2.79343 2.79308 2.63888 2.48824 2.67797 2.70797 2.92367 2.09089 2.08895 2.92343 2.09089 2.08855 2.71251 2.72119 2.64696 2.06524 2.64021 2.06671 2.08535 2.08786 2.08938 2.08539 2.08777 2.08942 2.68693 2.06994 2.69747 2.06848 2.68047 2.69338 2.67600 2.67905 2.87204 2.07202 2.68143 2.07251 2.65532 2.06731 2.07168 2.09025 2.09016 2.08525 2.03285 2.12281 2.12752 2.00810 1.99013 1.98086 1.88067 1.91040 1.90931 1.92511 1.85259 1.98174 1.87930 1.91177 1.90855 1.92575 1.85164 2.12002 2.11639 2.04677 2.10956 2.10306 2.07043 2.11905 2.09563 2.06839 1.93951 1.93432 1.92775 1.88194 1.89194 1.88666 1.94054 1.93375 1.92758 1.88173 1.89154 1.88696 2.11984 2.10502 2.05828 2.10893 2.11006 2.06416 2.02649 2.19450 2.06219 2.00881 2.18372 2.09065 2.06363 2.10520 2.11436 2.11757 2.05548 2.11013 2.10783 2.08519 2.09017 2.07907 2.07327 2.13085 2.10762 2.08441 2.09115 1.94172 1.94250 1.94509 1.86874 1.88115 1.88128 -1.63189 0.48506 2.49238 1.50564 -2.66060 -0.65328 -1.63416 0.48143 2.48760 1.51151 -2.65609 -0.64992 -0.08735 3.05368 3.04996 -0.09220 -3.14066 -3.14028 0.00207 3.14048 -0.00124 -1.05010 1.04216 3.13262 3.13227 -1.05866 1.03180 1.10078 -3.09016 -0.99970 -1.05960 1.03270 3.12306 3.12447 -1.06642 1.02394 1.09421 -3.09669 -1.00633 3.13660 -0.02253 -0.00445 3.11961 3.14048 -0.01745 -0.00165 3.12360 0.00695 3.13857 -3.11743 0.01419 0.00537 3.13741 -3.12013 0.01191 3.13910 -0.00318 0.00722 -3.13507 3.13787 -0.00295 0.00559 -3.13524 3.14159 -0.00009 0.00011 -3.14156 -3.14137 0.00059 0.00009 -3.14114 -0.00014 3.14154 3.13997 -0.00154 -0.00005 3.14062 -3.14015 0.00052 -1.04788 1.03464 3.13533 2.09219 -2.10848 -0.00780 0.00026 3.14131 -3.14041 0.00064 -0.00028 -3.14132 3.14094 -0.00010 0.00004 0.00010 -0.00033 -0.00047 -0.00005 0.00053 0.00002 -0.00014 0.00002 -0.00002 -0.00013 0.00003 0.00007 0.00006 0.00013 0.00012 0.00023 0.00009 0.00009 0.00012 0.00010 0.00008 0.00012 0.00010 0.00006 0.00004 0.00005 0.00006 0.00004 0.00003 0.00018 0.00021 0.00007 0.00006 0.00002 0.00009 0.00039 -0.00002 0.00009 0.00010 0.00010 0.00010 0.00024 -0.00018 -0.00006 -0.00019 0.00076 0.00008 -0.00009 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00006 0.00001 -0.00002 -0.00013 0.00003 0.00010 -0.00004 -0.00001 0.00005 -0.00009 0.00004 0.00004 -0.00003 0.00000 0.00006 0.00001 -0.00002 -0.00002 -0.00007 -0.00001 0.00009 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00012 0.00006 0.00030 -0.00027 -0.00004 0.00002 -0.00008 0.00006 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00006 0.00001 -0.00007 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00007 0.00005 0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 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0.00032 0.00005 -0.00071 -0.00078 0.00103 0.00096 0.00153 0.00162 -0.00034 -0.00025 -0.00105 -0.00098 -0.00062 -0.00055 0.00041 0.00104 -0.00003 0.00060 -0.00018 -0.00012 -0.00012 0.00026 0.00032 0.00032 0.00026 0.00092 -0.00037 0.00028 -0.00030 -0.00095 -0.00039 -0.00105 0.00025 0.00028 -0.00051 -0.00110 -0.00036 0.00095 -0.00024 -0.00028 0.00009 -0.00038 -0.00024 0.00009 0.00001 -0.00001 0.00008 0.00017 0.00026 0.00012 0.00018 0.00019 0.00013 0.00017 0.00016 0.00014 0.00022 0.00005 -0.00001 0.00017 0.00031 -0.00038 0.00026 0.00022 -0.00009 0.00001 0.00000 0.00005 0.00052 -0.00004 0.00016 0.00018 0.00016 0.00016 0.00050 -0.00048 -0.00002 0.00007 0.00242 -0.00003 -0.00049 -0.00003 0.00062 0.00012 -0.00021 -0.00039 -0.00038 0.00026 0.00071 0.00020 -0.00042 -0.00046 0.00004 0.00042 -0.00017 -0.00014 0.00032 -0.00038 0.00019 0.00019 -0.00018 0.00010 0.00056 -0.00022 -0.00022 -0.00006 -0.00042 -0.00008 0.00079 -0.00022 -0.00016 0.00007 -0.00005 0.00003 0.00001 0.00014 -0.00037 0.00023 0.00014 -0.00019 0.00004 0.00087 -0.00075 -0.00012 0.00013 -0.00051 0.00038 0.00002 -0.00012 0.00010 -0.00025 0.00043 -0.00018 0.00014 0.00034 -0.00047 0.00009 -0.00006 -0.00003 0.00020 0.00001 0.00037 -0.00013 -0.00019 -0.00030 0.00182 0.00224 0.00171 0.00032 0.00074 0.00021 -0.00186 -0.00148 -0.00204 -0.00035 0.00003 -0.00053 0.00412 0.00283 0.00253 0.00125 0.00009 0.00144 0.00221 0.00634 0.00796 -0.00157 -0.00190 -0.00154 -0.00136 -0.00170 -0.00134 -0.00154 -0.00187 -0.00152 -0.00071 -0.00132 -0.00077 -0.00048 -0.00108 -0.00053 -0.00050 -0.00111 -0.00056 -0.00120 -0.00066 0.00003 0.00058 0.00082 0.00098 -0.00041 -0.00025 0.00022 0.00029 -0.00031 -0.00024 0.00055 0.00024 0.00039 0.00008 0.00062 -0.00009 0.00054 -0.00017 -0.00108 -0.00029 -0.00077 0.00001 0.00081 0.00035 -0.00072 -0.00118 -0.00140 -0.00177 0.00029 -0.00008 0.00054 0.00101 0.00085 0.00132 0.00006 0.00008 -0.00025 -0.00023 0.00000 -0.00003 -0.00015 0.00031 0.00028 0.00016 -0.00048 -0.00077 -0.00050 -0.00078 0.00030 0.00059 0.00069 0.00097 0.00018 0.00031 -0.00063 -0.00111 0.00005 0.00128 -0.00013 -0.00037 0.00005 -0.00027 -0.00033 0.00005 0.00013 0.00008 0.00022 0.00029 0.00044 0.00021 0.00026 0.00031 0.00024 0.00025 0.00029 0.00025 0.00013 0.00009 -0.00002 0.00018 0.00010 -0.00023 0.00034 0.00043 0.00010 0.00011 -0.00001 0.00018 0.00083 -0.00003 0.00022 0.00027 0.00025 0.00026 0.00063 -0.00055 -0.00009 -0.00029 0.00280 0.00015 -0.00071 -0.00005 0.00062 0.00016 -0.00020 -0.00023 -0.00059 0.00026 0.00072 0.00020 -0.00040 -0.00052 0.00007 0.00045 -0.00019 -0.00013 0.00033 -0.00039 0.00020 0.00019 -0.00029 0.00010 0.00055 -0.00011 -0.00019 -0.00007 -0.00058 0.00002 0.00075 -0.00010 -0.00011 0.00002 -0.00014 0.00016 -0.00002 0.00001 -0.00030 0.00028 0.00019 -0.00045 0.00026 0.00152 -0.00149 -0.00003 0.00015 -0.00043 0.00027 -0.00005 0.00007 -0.00002 -0.00014 0.00023 -0.00008 0.00020 0.00031 -0.00051 -0.00014 0.00008 0.00006 0.00020 0.00003 0.00011 -0.00009 -0.00009 -0.00017 0.00221 0.00258 0.00194 0.00121 0.00159 0.00094 -0.00094 -0.00059 -0.00124 0.00006 0.00041 -0.00024 0.00343 0.00219 0.00238 0.00114 -0.00127 -0.00029 0.00020 -0.00126 -0.00145 -0.00099 -0.00126 -0.00093 -0.00062 -0.00088 -0.00055 -0.00083 -0.00109 -0.00076 0.00004 -0.00046 0.00006 0.00043 -0.00007 0.00045 0.00037 -0.00013 0.00039 -0.00099 -0.00039 0.00021 0.00080 0.00067 0.00086 -0.00052 -0.00033 0.00007 0.00021 -0.00051 -0.00037 0.00056 0.00023 0.00037 0.00004 0.00041 -0.00005 0.00028 -0.00018 -0.00077 -0.00026 -0.00045 0.00006 0.00012 -0.00041 0.00030 -0.00023 0.00015 -0.00014 -0.00005 -0.00034 -0.00051 0.00004 0.00023 0.00077 0.00047 0.00111 -0.00027 0.00037 -0.00018 -0.00015 -0.00028 0.00057 0.00061 0.00048 -0.00023 0.00015 -0.00087 -0.00049 0.00001 -0.00037 0.00031 -0.00007 2.79361 2.79340 2.63826 2.48713 2.67803 2.70925 2.92354 2.09052 2.08900 2.92316 2.09056 2.08859 2.71263 2.72126 2.64718 2.06553 2.64065 2.06692 2.08560 2.08817 2.08962 2.08564 2.08806 2.08967 2.68705 2.07003 2.69746 2.06866 2.68057 2.69315 2.67635 2.67948 2.87214 2.07213 2.68141 2.07269 2.65614 2.06728 2.07190 2.09052 2.09041 2.08551 2.03348 2.12226 2.12744 2.00781 1.99293 1.98101 1.87995 1.91035 1.90993 1.92526 1.85239 1.98151 1.87872 1.91203 1.90927 1.92595 1.85125 2.11951 2.11646 2.04722 2.10937 2.10294 2.07076 2.11866 2.09583 2.06858 1.93922 1.93442 1.92829 1.88183 1.89175 1.88659 1.93996 1.93377 1.92833 1.88162 1.89142 1.88698 2.11970 2.10518 2.05826 2.10895 2.10976 2.06444 2.02669 2.19405 2.06244 2.01033 2.18224 2.09062 2.06378 2.10477 2.11463 2.11752 2.05555 2.11011 2.10769 2.08541 2.09008 2.07927 2.07358 2.13033 2.10749 2.08449 2.09121 1.94192 1.94253 1.94520 1.86865 1.88106 1.88111 -1.62968 0.48764 2.49432 1.50686 -2.65901 -0.65234 -1.63510 0.48084 2.48636 1.51157 -2.65568 -0.65015 -0.08392 3.05586 3.05234 -0.09106 3.14125 -3.14057 0.00227 3.13923 -0.00269 -1.05109 1.04090 3.13169 3.13165 -1.05955 1.03125 1.09995 -3.09125 -1.00046 -1.05956 1.03223 3.12312 3.12490 -1.06649 1.02439 1.09458 -3.09682 -1.00593 3.13561 -0.02292 -0.00424 3.12041 3.14115 -0.01659 -0.00217 3.12326 0.00702 3.13878 -3.11794 0.01382 0.00593 3.13764 -3.11975 0.01195 3.13951 -0.00323 0.00750 -3.13525 3.13710 -0.00322 0.00514 -3.13518 -3.14148 -0.00049 0.00042 3.14140 -3.14122 0.00045 0.00005 -3.14147 -0.00064 3.14158 3.14020 -0.00077 0.00042 -3.14145 -3.14042 0.00090 -1.04806 1.03449 3.13505 2.09276 -2.10787 -0.00732 0.00003 3.14146 -3.14128 0.00014 -0.00027 3.14149 3.14125 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000757 0.000103 0.009324 0.002708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.984537e-06 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 R40 R41 R42 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 17 18 18 19 20 20 20 4 5 6 3 13 14 9 21 22 10 23 24 7 8 11 25 12 26 27 28 29 30 31 32 13 33 13 34 16 18 16 17 20 35 19 36 19 37 38 39 40 41 1.4782 1.478 1.3964 1.3167 1.4171 1.433 1.5471 1.1064 1.1054 1.547 1.1065 1.1052 1.4354 1.44 1.4007 1.0929 1.3971 1.0937 1.1035 1.1048 1.1057 1.1035 1.1048 1.1057 1.4219 1.0954 1.4274 1.0946 1.4184 1.4253 1.4161 1.4177 1.5198 1.0965 1.419 1.0967 1.4051 1.094 1.0963 1.1061 1.1061 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 4 5 3 2 1 1 1 9 9 21 1 1 1 10 10 23 1 1 7 6 6 11 6 6 12 4 4 4 27 27 28 5 5 5 30 30 31 7 7 13 8 8 13 2 2 11 3 3 16 16 16 17 14 14 15 15 15 19 14 14 19 17 17 18 15 15 15 39 39 40 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 6 6 13 14 9 21 22 21 22 22 10 23 24 23 24 24 7 8 8 11 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 13 34 34 11 12 12 16 18 18 17 20 20 15 35 35 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41 116.4735 121.6281 121.898 115.0556 114.026 113.4949 107.7543 109.4578 109.3955 110.3005 106.1456 113.5451 107.6761 109.5365 109.3519 110.3372 106.0912 121.4684 121.2604 117.2712 120.8691 120.4966 118.6268 121.4127 120.0709 118.51 111.1258 110.8284 110.4518 107.827 108.4002 108.0976 111.185 110.7956 110.4424 107.8151 108.377 108.1149 121.4579 120.6089 117.9309 120.833 120.8973 118.2674 116.1095 125.7358 118.1546 115.0965 125.1181 119.7854 118.2371 120.619 121.1439 121.3278 117.7705 120.9017 120.7699 119.4723 119.7578 119.1219 118.7896 122.0885 120.758 119.428 119.814 111.2525 111.2971 111.4455 107.0711 107.782 107.7895 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0008|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = 0.0001|-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 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 D92 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 13 3 3 2 2 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 8 8 1 1 7 7 6 6 25 25 6 6 26 26 7 7 33 33 8 8 34 34 3 3 18 18 3 3 16 16 17 17 20 20 16 16 20 20 16 16 16 17 17 17 15 15 36 36 14 14 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 19 19 19 9 21 22 9 21 22 10 23 24 10 23 24 7 8 7 8 14 11 12 16 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 25 11 25 12 26 12 26 13 33 13 33 13 34 13 34 2 12 2 12 2 11 2 11 15 35 15 35 19 37 19 37 14 35 14 35 19 36 19 36 39 40 41 39 40 41 18 38 18 38 17 38 17 -93.5002 27.792 142.8029 86.2669 -152.4409 -37.43 -93.6305 27.5836 142.5289 86.6031 -152.1828 -37.2375 -5.0046 174.9629 174.7498 -5.2827 180.0533 -179.9247 0.1185 179.9363 -0.071 -60.1662 59.7111 179.4856 179.4658 -60.6569 59.1176 63.0698 -177.0529 -57.2784 -60.7104 59.1691 178.9379 179.019 -61.1015 58.6673 62.6935 -177.4271 -57.6583 179.7138 -1.2909 -0.2549 178.7403 179.9365 -0.9999 -0.0947 178.969 0.3981 179.827 -178.6156 0.8133 0.3077 179.7601 -178.7701 0.6822 179.8574 -0.1824 0.4138 -179.6261 179.7867 -0.1693 0.3202 -179.6358 -180.0003 -0.0049 0.0066 180.002 -179.987 0.0336 0.0054 -179.974 -0.0077 179.997 179.907 -0.0882 -0.0029 -180.0557 -179.9172 0.03 -60.0388 59.2807 179.641 119.8735 -120.807 -0.4467 0.0149 179.9836 -179.9322 0.0365 -0.016 180.0154 179.9627 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:9,10,20,4,5,19,17,18,11,12,7,8,16,15,13,14,6,2,3,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s6;s6;s4;s5;s7;s8;s2s11s12;s3;;s14s15;s15;s14;s17s18;s15;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641047 0.000000 6.402731 1.256310 0.000000 1.485396 6.523091 7.446051 0.000000 1.485438 6.575537 7.133628 2.520716 0.000000 1.391277 4.250318 5.029334 2.515874 2.515822 0.000000 2.446658 3.685295 4.727223 2.904878 3.822025 1.423991 0.000000 2.446902 3.775308 4.232355 3.822331 2.904753 1.424367 2.449342 0.000000 2.493216 7.024400 7.994439 1.528725 3.349017 3.327128 3.496448 4.589788 0.000000 2.493363 7.096496 7.554196 3.348894 1.528699 3.326163 4.588541 3.495121 4.525244 0.000000 3.709370 2.394338 3.542625 4.289972 4.954250 2.438572 1.385218 2.808963 4.788023 5.630693 0.000000 3.708673 2.530135 2.853074 4.953560 4.289247 2.437835 2.807921 1.384609 5.631243 4.786004 2.437129 0.000000 4.217277 1.428743 2.306483 5.159835 5.159531 2.826000 2.430291 2.430081 5.731020 5.729559 1.412802 1.412018 0.000000 7.811174 2.310202 1.447412 8.792845 8.577761 6.427540 5.989539 5.678259 9.287456 8.987906 4.700753 4.299585 3.635002 0.000000 10.070258 4.678451 3.712549 11.097836 10.734810 8.704279 8.325533 7.841748 11.675018 10.975953 7.043308 6.467883 5.965831 2.424947 0.000000 8.703556 3.470085 2.415507 9.765413 9.344106 7.348819 7.046754 6.458059 10.388724 9.574184 5.816526 5.091916 4.663842 1.404546 1.402144 0.000000 10.589355 4.997177 4.235045 11.520184 11.366248 9.201585 8.663878 8.464779 11.950539 11.753910 7.318170 7.082988 6.387351 2.792157 1.404396 2.427898 0.000000 8.472324 2.910343 2.511546 9.321725 9.358749 7.089548 6.454127 6.516057 9.632940 9.925605 5.106824 5.184658 4.297509 1.406013 2.814723 2.443206 2.426780 0.000000 9.864982 4.274179 3.766078 10.705251 10.739672 8.480404 7.826692 7.881112 11.005026 11.274792 6.466534 6.532229 5.677919 2.415481 2.428643 2.803335 1.397516 1.395740 0.000000 11.113007 5.951531 4.916049 12.196962 11.673407 9.781350 9.506567 8.830451 12.875136 11.767000 8.275766 7.494211 7.146887 3.792351 1.494878 2.503667 2.519567 4.309589 3.801614 0.000000 2.125637 7.468434 8.339705 1.113440 2.590573 3.364318 3.910969 4.530874 2.181607 3.063251 5.284321 5.755350 6.087024 9.710207 11.962992 10.609491 12.456791 10.313715 11.696623 12.998225 0.000000 2.136104 6.213553 7.228590 1.115649 3.394464 2.679604 2.577253 4.066342 2.181084 3.971513 3.888005 4.995516 4.941446 8.506597 10.782411 9.484919 11.170768 8.994816 10.350709 11.890186 1.781028 0.000000 2.125600 7.506442 8.112171 2.590654 1.113428 3.364591 4.531003 3.911196 3.063422 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0.000000 3.749900 2.531547 2.808656 4.983246 4.323362 2.474415 2.827114 1.397138 5.700681 4.795967 2.444308 0.000000 4.275715 1.417123 2.307042 5.207906 5.207557 2.879286 2.462196 2.456405 5.784326 5.787520 1.421860 1.427442 0.000000 7.819177 2.307313 1.432995 8.809237 8.557528 6.433825 6.007433 5.634682 9.321247 8.952730 4.715875 4.241219 3.601832 0.000000 10.136366 4.775164 3.730708 11.207744 10.729240 8.775689 8.455954 7.819175 11.732809 11.018855 7.184125 6.432566 6.018220 2.471025 0.000000 8.753977 3.576963 2.406182 9.862923 9.317611 7.406328 7.172090 6.412818 10.421243 9.613567 5.959396 5.031845 4.713221 1.418444 1.416078 0.000000 10.628892 5.002285 4.253218 11.566153 11.380535 9.237935 8.704298 8.456405 12.018467 11.742085 7.348690 7.060935 6.376032 2.824560 1.417690 2.432028 0.000000 8.473753 2.789253 2.536680 9.286178 9.385822 7.078751 6.380834 6.517618 9.703040 9.853038 4.994536 5.174511 4.206365 1.425278 2.862851 2.460070 2.455025 0.000000 9.877656 4.190479 3.789924 10.685861 10.772172 8.482217 7.775706 7.887051 11.081947 11.212826 6.384016 6.524990 5.607249 2.440313 2.466076 2.813732 1.418950 1.405134 0.000000 11.214665 6.116893 4.952789 12.373988 11.663980 9.894567 9.719346 8.812093 12.936762 11.870488 8.508601 7.466426 7.258236 3.862558 1.519818 2.550970 2.558983 4.382664 3.864334 0.000000 2.099251 7.511831 8.364330 1.106450 2.552903 3.352248 3.941800 4.527058 2.180558 3.111609 5.328473 5.773869 6.135970 9.720467 12.085759 10.723101 12.496126 10.250710 11.651518 13.206482 0.000000 2.120318 6.279526 7.291079 1.105424 3.363101 2.679891 2.640359 4.064393 2.191421 3.989121 3.961550 5.022293 5.006726 8.554653 10.985928 9.684721 11.244227 8.909294 10.290483 12.215715 1.768171 0.000000 2.098082 7.542968 8.114095 2.550491 1.106454 3.352588 4.523203 3.944607 3.107852 2.179885 5.768587 5.328455 6.134528 9.537395 11.731268 10.323263 12.358075 10.322731 11.714719 12.676575 2.320283 3.577470 0.000000 2.120995 6.354944 6.725858 3.362515 1.105211 2.684980 4.064758 2.645751 3.985023 2.191618 5.017451 3.961748 5.007266 8.149900 10.219060 8.807994 10.948280 9.071896 10.431387 11.080028 3.579045 4.207326 1.767374 0.000000 2.730513 4.559105 5.708426 2.585969 4.201813 2.201578 1.092876 3.457830 2.933184 5.080734 2.150161 3.919554 3.439036 6.865838 9.334097 8.098470 9.470329 7.077161 8.443111 10.649267 3.629452 2.083002 4.681340 4.615673 0.000000 2.723947 4.672361 4.862340 4.195755 2.581369 2.201791 3.455134 1.093657 5.070209 2.934564 3.908314 2.146331 3.436251 6.284656 8.293267 6.877429 9.069171 7.303648 8.633267 9.141746 4.678429 4.610189 3.624644 2.080174 4.379426 0.000000 2.816213 6.372374 7.394413 2.200472 3.891783 3.172874 2.983005 4.447561 1.103519 5.209330 4.136128 5.284881 5.181138 8.607232 11.019243 9.749725 11.236413 8.908599 10.264074 12.262361 3.105484 2.566935 3.805560 4.262198 2.416063 5.032760 0.000000 2.808820 7.612945 8.478299 2.197710 3.221435 3.774389 4.197140 4.892030 1.104849 4.564989 5.480283 6.024639 6.301299 9.791195 12.141051 10.806385 12.514306 10.274591 11.653054 13.274574 2.534474 3.111001 2.658349 3.657510 3.845308 5.110669 1.784645 0.000000 3.476241 7.884755 8.931446 2.193522 4.321996 4.304774 4.249869 5.672158 1.105650 5.394177 5.532274 6.681467 6.648749 10.167726 12.607838 11.323000 12.815772 10.448486 11.810950 13.856041 2.519274 2.520991 3.909416 5.005541 3.488620 6.111096 1.791779 1.789437 0.000000 2.821896 6.463039 6.763631 3.900669 2.201124 3.187073 4.460143 2.994245 5.214963 1.103542 5.290446 4.141149 5.189496 8.152380 10.147215 8.756069 10.900794 9.097129 10.427360 10.966926 3.815470 4.274755 3.105491 2.565714 5.052093 2.419032 5.635989 5.292011 6.034022 0.000000 2.804918 7.649290 8.162051 3.220731 2.197144 3.774343 4.888922 4.198735 4.564968 1.104800 6.018242 5.477812 6.297988 9.556634 11.687139 10.297086 12.333923 10.361288 11.728030 12.596822 2.661077 3.657848 2.536062 3.110823 5.115767 3.841750 5.287054 4.637646 5.145287 1.784489 0.000000 3.476373 7.980302 8.260451 4.320242 2.193306 4.314181 5.677012 4.263231 5.389777 1.105672 6.682742 5.539602 6.656574 9.672776 11.625838 10.221464 12.438721 10.658947 11.997627 12.376052 3.907814 5.006638 2.515468 2.523577 6.120881 3.497992 6.024657 5.140001 6.146808 1.791555 1.789611 0.000000 4.640261 2.576692 3.885237 4.971095 5.958840 3.462993 2.173536 3.910104 5.288492 6.693880 1.095366 3.429370 2.163459 4.752308 7.198951 6.108526 7.149391 4.708470 6.032821 8.614206 5.998346 4.455160 6.679950 6.050411 2.482135 5.003319 4.529497 6.074267 5.876690 6.305663 6.922040 7.705818 0.000000 4.641720 2.779750 2.514903 5.961730 4.969843 3.470405 3.921532 2.172721 6.693349 5.288923 3.430068 1.094592 2.171556 3.885870 5.811966 4.396173 6.620878 5.044171 6.297698 6.694895 6.683661 6.054030 5.996875 4.454199 5.013809 2.481350 6.298407 6.926892 7.703502 4.530633 6.069995 5.883106 4.321894 0.000000 8.490593 3.865497 2.558174 9.705671 8.890644 7.204518 7.185956 6.059958 10.321497 9.114015 6.106081 4.743995 4.746651 2.159520 2.191422 1.096467 3.437638 3.439055 3.909675 2.777636 10.504542 9.622820 9.907373 8.311768 8.185625 6.364174 9.724606 10.621830 11.278336 8.238665 9.864454 9.629050 6.440956 3.922905 0.000000 11.721014 6.078934 5.349697 12.643036 12.477050 10.328870 9.768868 9.552743 13.078290 12.829878 8.402246 8.157009 7.462259 3.921259 2.177753 3.428251 1.096727 3.443308 2.181976 2.765046 13.577907 12.302615 13.453780 12.038936 10.509544 10.157414 12.278451 13.581425 13.860285 11.978311 13.417661 13.520402 8.150791 7.701747 4.351419 0.000000 7.991973 2.494096 2.784666 8.664551 9.032208 6.617337 5.743375 6.269785 9.023423 9.568825 4.343040 5.022692 3.836741 2.174858 3.956536 3.442898 3.458446 1.093972 2.191885 5.476295 9.656452 8.217292 9.922743 8.812566 6.322363 7.165952 8.200406 9.665993 9.697615 8.879916 9.997801 10.445073 3.873153 5.127370 4.325437 4.362238 0.000000 10.500361 4.879161 4.696836 11.195822 11.487356 9.116206 8.274819 8.653288 11.529627 11.968052 6.874412 7.329621 6.281700 3.437080 3.452463 3.909946 2.178040 2.169792 1.096285 4.735739 12.183698 10.731974 12.399399 11.202438 8.833455 9.465931 10.673763 12.157093 12.186561 11.212618 12.424945 12.800440 6.363625 7.209750 5.005955 2.501932 2.531457 0.000000 11.221496 6.362992 5.151960 12.418297 11.597588 9.936982 9.857120 8.795797 13.099860 11.660751 8.703725 7.493105 7.410889 4.219107 2.179918 2.876317 3.290075 4.891874 4.509370 1.106111 13.187110 12.254412 12.641940 11.039706 10.819439 9.046021 12.500968 13.438816 14.029277 10.704833 12.371842 12.127523 8.887382 6.659271 2.841119 3.531635 5.962581 5.407586 0.000000 11.216668 6.360425 5.147470 12.429670 11.574694 9.932135 9.852904 8.790442 12.924784 11.843458 8.700868 7.487307 7.406988 4.217209 2.180443 2.871998 3.295872 4.893949 4.514514 1.106065 13.260390 12.366850 12.554107 10.902619 10.812150 9.043628 12.247050 13.175689 13.883783 10.983354 12.641168 12.282196 8.884575 6.653915 2.831751 3.540530 5.964942 5.414547 1.779088 0.000000 12.211690 6.951959 5.864987 13.332076 12.709299 10.872577 10.617528 9.835920 13.866586 12.929955 9.360133 8.473097 8.167942 4.650699 2.180324 3.469379 2.663016 4.896765 4.079253 1.103467 14.186099 13.134287 13.718622 12.139296 11.509572 10.204377 13.157380 14.232765 14.761130 12.023965 13.635740 13.455932 9.373831 7.743490 3.847364 2.406570 5.975747 4.756054 1.785113 1.785161 0.000000 1.0255150 0.1042156 0.0962322 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= 227 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 66913 LenC2= 10454 LenP2D= 32788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.90D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -823.135088609767 -823.265604673506 -0.130516063738 -823.422662896213 -0.157058222707 -823.434473193953 -0.011810297740 -823.482709401882 -0.048236207929 -823.491531961264 -0.008822559382 -823.492292206007 -0.000760244743 -823.492439064713 -0.000146858706 -823.492446979865 -0.000007915152 -823.492483071714 -0.000036091849 -823.492481422174 0.000001649540 -823.492483652138 -0.000002229964 -823.492483634938 0.000000017200 -823.492483663956 -0.000000029018 -823.492483667782 -0.000000003826 -823.492483668113 -0.000000000331 -823.492483668124 -0.000000000011 -823.492483668145 -0.000000000020 -823.492483668 18 8.198725912043e+02 -4.671707626914e+03 1.649310985923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08179284e+00 4.99520746e-02 -3.36898505e-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 38 39 40 41 7 7 7 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 1 1 1 1 1 1 0.011218394 -0.000078923 -0.001694660 0.030880548 0.005813818 0.048193404 -0.034392539 -0.002943468 -0.046612865 -0.004988388 0.007149914 -0.003241071 -0.003921983 -0.006999653 0.004300799 0.013039990 0.000324733 -0.000404827 0.006088972 0.000874302 0.001667696 0.002654568 -0.000503394 -0.002301475 0.000320913 -0.004276348 0.004948544 -0.001059454 0.004161134 -0.004879482 -0.005562960 0.001052056 0.004225816 -0.009185308 -0.002283539 -0.007585975 -0.014286172 -0.000231134 0.004900743 0.019881252 0.000169946 -0.005102734 -0.003972275 0.003717437 -0.003196199 -0.000157339 -0.003161954 0.000408980 -0.004676530 0.000180944 0.000497949 0.006087961 -0.002002300 0.006629097 -0.001629288 -0.004884270 0.009812175 -0.007291807 0.005021235 -0.007778449 -0.004186959 -0.002294003 0.000219923 0.003461494 -0.003527532 -0.005110594 -0.004109876 0.002247760 0.000984778 0.004917266 0.003502530 0.003939111 0.001451158 -0.000128318 0.003556151 0.000457103 -0.000001532 -0.003947734 -0.004140141 -0.000092738 0.001241089 0.003128272 -0.002775635 -0.004712064 0.004758058 0.002076630 0.004932108 -0.004296256 0.000105148 -0.000026161 0.004357235 0.002793764 0.003625738 0.003205407 -0.002085368 -0.006048316 -0.002912973 -0.000299539 0.000039510 -0.002327717 0.000078568 0.000308923 0.003072551 0.000777578 -0.003532521 -0.006208013 0.000001494 -0.000023114 0.004321975 -0.001431335 0.001619182 -0.001631457 -0.002359787 0.003747434 0.000847941 0.004417042 -0.001460143 0.000501221 -0.001014319 -0.004550365 -0.003714842 -0.001090941 0.002409600 0.048193404 0.008615765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.504146776670 -823.504783972266 -0.000637195596 -823.504779685723 0.000004286543 -823.504785774335 -0.000006088612 -823.504787697649 -0.000001923314 -823.504801101665 -0.000013404016 -823.504801348427 -0.000000246762 -823.504801166723 0.000000181704 -823.504801473236 -0.000000306513 -823.504801482872 -0.000000009636 -823.504801484193 -0.000000001321 -823.504801484421 -0.000000000228 -823.504801484438 -0.000000000017 -823.504801484 13 8.192428552634e+02 -4.655087513964e+03 1.641424356903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 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 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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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15912 0.83114 0.80991 0.72789 0.94349 1.20298 0.93918 0.03998 0.43433 0.06375 1.15993 0.83000 0.90013 0.84200 0.93042 0.80052 1.11555 0.05751 0.28295 0.19066 1.15994 0.83000 0.89852 0.85678 0.91865 0.82249 1.10251 0.05918 0.28835 0.20501 1.17432 0.81428 0.73356 0.63834 0.86908 0.90695 0.85642 0.15126 0.12078 0.13449 1.17432 0.81428 0.73360 0.63822 0.92899 0.90697 0.79681 0.19456 0.12134 0.09045 1.17443 0.81409 0.76937 0.31877 0.83591 0.77850 0.94560 -0.10419 0.19092 -0.18209 1.17430 0.81413 0.74500 0.52592 0.92769 0.81236 0.90137 0.08167 0.28443 0.08195 1.17431 0.81407 0.74590 0.53765 0.91613 0.80247 0.91651 0.02129 0.28187 0.12151 1.17425 0.81437 0.72632 0.68100 0.92501 0.86919 0.91247 0.22657 0.12841 0.20185 1.17425 0.81437 0.72641 0.68094 0.92840 0.86987 0.90836 0.23490 0.12933 0.19234 1.17442 0.81397 0.75496 0.56865 0.92562 0.73371 0.94249 0.07100 0.23225 0.15915 1.17438 0.81400 0.75291 0.56384 0.93607 0.73529 0.93753 0.05968 0.22084 0.12787 1.17435 0.81406 0.76548 0.34884 0.85190 0.82238 0.92213 -0.00169 0.22762 -0.06962 1.17442 0.81400 0.77242 0.34321 0.85322 0.78690 0.93221 -0.00424 0.22139 -0.08376 1.17443 0.81407 0.75899 0.37678 0.91079 0.75459 0.90619 -0.20767 0.21314 -0.17161 1.17438 0.81397 0.75145 0.57766 0.92043 0.75764 0.93546 0.08910 0.24130 0.22883 1.17441 0.81407 0.75358 0.55569 0.93261 0.76153 0.90945 0.20918 0.25546 0.07265 1.17437 0.81409 0.75291 0.54690 0.93336 0.75395 0.92819 0.05322 0.23113 0.13668 1.17442 0.81413 0.75572 0.51885 0.91814 0.75243 0.93331 -0.04195 0.25174 0.11141 1.17420 0.81432 0.72352 0.73059 0.90472 0.92441 0.90085 0.20924 0.22919 0.19271 0.51617 0.26049 0.51551 0.25558 0.51616 0.26064 0.51569 0.25536 0.51829 0.25211 0.51809 0.25462 0.51026 0.24802 0.51006 0.27217 0.50885 0.27401 0.51030 0.24813 0.51005 0.27210 0.50883 0.27400 0.51278 0.24251 0.50999 0.21895 0.51270 0.23983 0.51669 0.25460 0.51024 0.21736 0.51619 0.26319 0.50808 0.26140 0.50812 0.26153 0.51153 0.26737 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 38 39 40 41 N N N 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 H H H H H H -0.151779 -0.109672 -0.141420 -0.399476 -0.399543 0.458697 -0.348798 -0.331716 -0.659436 -0.659171 -0.376228 -0.322424 0.144558 0.190212 0.470320 -0.490217 -0.438632 -0.324797 -0.188181 -0.803757 0.223341 0.228907 0.223196 0.228951 0.229598 0.227289 0.241727 0.217769 0.217140 0.241574 0.217855 0.217167 0.244715 0.271056 0.247474 0.228709 0.272399 0.220620 0.230524 0.230352 0.221098 0.00000 2.05486004e+00 -2.02037940e-02 -3.82218847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2229 -0.0514 -0.9715 5.3128 -77.8848 -125.9038 -108.4492 -0.3322 0.7255 -0.9356 26.1945 -21.8246 -4.3699 -0.3322 0.7255 -0.9356 52.1747 -45.3821 -27.0975 -2.5511 -9.4544 -21.8983 -7.5100 -14.0049 -15.8856 1.1928 -11416.0108 -360.4058 -1283.0608 103.9453 76.7009 140.2463 122.7117 39.9742 117.0488 -2375.6776 -2214.4153 -299.4155 30.5476 40.8488 41.9570 0 -823.5048015 8.857E-9 1.57E-4 19.4749555,-16.226021,-3.2489344,-0.2469984,0.5393869,-0.6955743 C01 [X(C17H21N3)] 2.05486 -0.0202038 -0.3822188 @ -0.000084918 0.000118960 0.000044653 -0.000071791 0.000030310 -0.000512663 0.000760098 -0.000021813 0.000836897 0.000011677 -0.000123512 0.000149081 -0.000017093 0.000088007 -0.000182471 0.000242081 -0.000076418 -0.000072929 0.000096987 0.000028077 0.000023255 0.000201209 0.000011342 -0.000103277 0.000019157 0.000134891 -0.000011205 0.000026859 -0.000145697 0.000017568 -0.000058718 0.000014330 0.000029174 -0.000266136 -0.000017717 0.000085717 -0.000019953 -0.000006238 0.000033469 -0.000554759 0.000004098 -0.000451557 -0.000097445 0.000052642 -0.000047604 0.000003849 -0.000057938 0.000078069 0.000007076 0.000015158 0.000135573 0.000469609 0.000005715 -0.000109146 -0.000328402 0.000040520 0.000091773 0.000082365 0.000001887 -0.000000416 -0.000168803 -0.000007415 -0.000008137 -0.000018416 0.000024455 0.000005366 -0.000148452 0.000006032 0.000054015 0.000019255 -0.000044770 -0.000018105 0.000096591 0.000014029 0.000073546 0.000029448 -0.000000929 -0.000087248 -0.000077123 -0.000023673 0.000037669 0.000042881 -0.000074008 -0.000084221 0.000068072 -0.000030831 0.000082831 -0.000091896 0.000007659 0.000011794 0.000066619 0.000064806 0.000067867 0.000032484 0.000036692 -0.000105379 -0.000036320 -0.000002608 0.000030633 -0.000013844 -0.000004547 -0.000069609 0.000030317 0.000007273 -0.000057352 -0.000087980 -0.000037106 0.000030207 -0.000044646 -0.000011202 0.000011145 -0.000038095 -0.000014451 0.000082856 0.000008585 0.000077927 -0.000067857 0.000006884 -0.000078615 -0.000062419 -0.000097311 -0.000005321 0.000038439 246.20199999999988 AuxInfo=1/0/N:9,10,20,4,5,19,17,18,11,12,7,8,16,15,13,14,6,2,3,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s6;s6;s4;s5;s7;s8;s2s11s12;s3;;s14s15;s15;s14;s17s18;s15;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000188294 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:9,10,20,4,5,19,17,18,11,12,7,8,16,15,13,14,6,2,3,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s6;s6;s4;s5;s7;s8;s2s11s12;s3;;s14s15;s15;s14;s17s18;s15;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2185.inp" -scrdir="/scratch/" chk=000188294-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 000188294 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 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 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 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| 0.000842 0.000164 0.126522 0.026470 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.467866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.9155224780 242 564 242 72 72 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 41 41 41 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 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:9,10,20,4,5,19,17,18,11,12,7,8,16,15,13,14,6,2,3,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s6;s6;s4;s5;s7;s8;s2s11s12;s3;;s14s15;s15;s14;s17s18;s15;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.688952 0.000000 6.426518 1.316719 0.000000 1.478220 6.564998 7.477687 0.000000 1.478035 6.610681 7.127637 2.513498 0.000000 1.396436 4.292842 5.053368 2.510010 2.513141 0.000000 2.470456 3.714408 4.766717 2.923150 3.833943 1.435398 0.000000 2.471959 3.788191 4.203278 3.834826 2.927035 1.439990 2.455221 0.000000 2.530276 7.069164 8.042900 1.547141 3.402476 3.346787 3.480062 4.656752 0.000000 2.530741 7.138114 7.537093 3.404389 1.547013 3.353908 4.660384 3.487959 4.624493 0.000000 3.747007 2.409032 3.586278 4.323030 4.978816 2.466885 1.400710 2.814956 4.793435 5.699725 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2.193306 4.314181 5.677013 4.263231 5.389777 1.105672 6.682742 5.539602 6.656574 9.672776 11.625839 10.221464 12.438721 10.658947 11.997626 12.376052 3.907814 5.006637 2.515468 2.523577 6.120881 3.497991 6.024657 5.140001 6.146808 1.791555 1.789611 0.000000 4.640261 2.576692 3.885238 4.971095 5.958841 3.462993 2.173536 3.910105 5.288492 6.693881 1.095366 3.429370 2.163460 4.752308 7.198952 6.108526 7.149391 4.708470 6.032821 8.614207 5.998346 4.455160 6.679950 6.050411 2.482135 5.003319 4.529498 6.074267 5.876690 6.305663 6.922040 7.705818 0.000000 4.641721 2.779750 2.514903 5.961730 4.969843 3.470406 3.921533 2.172722 6.693350 5.288924 3.430068 1.094593 2.171556 3.885869 5.811967 4.396173 6.620877 5.044171 6.297697 6.694895 6.683661 6.054030 5.996876 4.454199 5.013810 2.481350 6.298408 6.926892 7.703503 4.530633 6.069995 5.883106 4.321895 0.000000 8.490593 3.865497 2.558174 9.705670 8.890644 7.204519 7.185956 6.059959 10.321497 9.114016 6.106081 4.743995 4.746651 2.159520 2.191423 1.096467 3.437637 3.439054 3.909674 2.777636 10.504542 9.622820 9.907373 8.311768 8.185625 6.364174 9.724606 10.621830 11.278336 8.238665 9.864454 9.629050 6.440956 3.922904 0.000000 11.721014 6.078934 5.349697 12.643036 12.477051 10.328871 9.768868 9.552744 13.078291 12.829879 8.402246 8.157010 7.462259 3.921260 2.177753 3.428251 1.096728 3.443309 2.181977 2.765046 13.577907 12.302616 13.453781 12.038936 10.509545 10.157415 12.278452 13.581424 13.860286 11.978311 13.417661 13.520403 8.150792 7.701747 4.351420 0.000000 7.991973 2.494096 2.784666 8.664551 9.032208 6.617337 5.743374 6.269785 9.023423 9.568825 4.343040 5.022691 3.836741 2.174858 3.956536 3.442897 3.458446 1.093972 2.191885 5.476295 9.656452 8.217292 9.922743 8.812565 6.322363 7.165952 8.200406 9.665993 9.697615 8.879916 9.997800 10.445072 3.873153 5.127370 4.325437 4.362238 0.000000 10.500361 4.879161 4.696835 11.195822 11.487356 9.116206 8.274818 8.653288 11.529627 11.968052 6.874412 7.329621 6.281700 3.437080 3.452463 3.909946 2.178041 2.169792 1.096285 4.735739 12.183698 10.731974 12.399399 11.202438 8.833455 9.465931 10.673763 12.157092 12.186561 11.212618 12.424944 12.800440 6.363625 7.209750 5.005956 2.501933 2.531457 0.000000 11.221497 6.362992 5.151960 12.418297 11.597589 9.936982 9.857120 8.795798 13.099861 11.660751 8.703725 7.493106 7.410889 4.219108 2.179919 2.876317 3.290075 4.891875 4.509370 1.106111 13.187110 12.254413 12.641940 11.039707 10.819439 9.046022 12.500969 13.438816 14.029278 10.704833 12.371842 12.127523 8.887383 6.659270 2.841119 3.531636 5.962581 5.407586 0.000000 11.216668 6.360424 5.147469 12.429670 11.574694 9.932135 9.852904 8.790442 12.924784 11.843458 8.700867 7.487307 7.406988 4.217210 2.180443 2.871998 3.295872 4.893949 4.514513 1.106065 13.260390 12.366849 12.554107 10.902618 10.812150 9.043628 12.247051 13.175689 13.883783 10.983353 12.641167 12.282196 8.884575 6.653914 2.831751 3.540531 5.964942 5.414548 1.779089 0.000000 12.211690 6.951958 5.864986 13.332076 12.709300 10.872577 10.617527 9.835920 13.866586 12.929955 9.360132 8.473097 8.167942 4.650700 2.180324 3.469379 2.663016 4.896764 4.079253 1.103466 14.186098 13.134287 13.718622 12.139296 11.509572 10.204377 13.157381 14.232765 14.761130 12.023965 13.635739 13.455931 9.373831 7.743489 3.847364 2.406571 5.975748 4.756055 1.785113 1.785161 0.000000 C17H21N3 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 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:9,10,20,4,5,19,17,18,11,12,7,8,16,15,13,14,6,2,3,1/E:(1,2)(4,5)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:41NN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s1;s6;s6;s4;s5;s7;s8;s2s11s12;s3;;s14s15;s15;s14;s17s18;s15;s4;s4;s5;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0255151 0.1042156 0.0962322 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= 66913 LenC2= 10454 LenP2D= 32788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.90D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -823.166425288148 -823.289238901755 -0.122813613607 -823.445139258848 -0.155900357093 -823.462549105479 -0.017409846630 -823.497040295154 -0.034491189675 -823.503661023520 -0.006620728367 -823.504433945101 -0.000772921580 -823.504609250124 -0.000175305023 -823.504657098471 -0.000047848347 -823.504781984293 -0.000124885823 -823.504781402055 0.000000582238 -823.504782276972 -0.000000874917 -823.504782290096 -0.000000013124 -823.504782376617 -0.000000086522 -823.504782381169 -0.000000004552 -823.504782381358 -0.000000000189 -823.504782381352 0.000000000007 -823.504782381388 -0.000000000037 -823.504782381 18 8.192430030458e+02 -4.655088191147e+03 1.641424883241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469403. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.97D+03 5.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.09D+02 7.29D+00. 123 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.86D+00 1.42D-01. 123 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.25D-03 3.11D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.50D-07 3.36D-05. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 8.95D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.76D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 549.648 -2.583 202.211 -0.180 11.872 108.821 1127.407 2.655 398.127 2.907 41.266 172.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2941.300S 2017-10-25T21:16:55.000+02:00 -14.03142 -14.01553 -14.01025 -9.95451 -9.94538 -9.94529 -9.91788 -9.91570 -9.90680 -9.90275 -9.90194 -9.90034 -9.89987 -9.89864 -9.89859 -9.89627 -9.89457 -9.89023 -9.88886 -9.88468 -0.91437 -0.87745 -0.77853 -0.76328 -0.71789 -0.71189 -0.68762 -0.67884 -0.67346 -0.64850 -0.61110 -0.60557 -0.59087 -0.56137 -0.54572 -0.52705 -0.51709 -0.49392 -0.47608 -0.45378 -0.44281 -0.42222 -0.41497 -0.41111 -0.40156 -0.39319 -0.38384 -0.37720 -0.37436 -0.36783 -0.36664 -0.36246 -0.35570 -0.35273 -0.34901 -0.34052 -0.33671 -0.33383 -0.32523 -0.31904 -0.31390 -0.30553 -0.29869 -0.29480 -0.28829 -0.28064 -0.25402 -0.22506 -0.21254 -0.20544 -0.16396 -0.15816 -0.09262 -0.03326 -0.02526 -0.00879 0.01727 0.06736 0.07598 0.08160 0.09157 0.09866 0.10575 0.11106 0.11282 0.11410 0.11845 0.12570 0.12705 0.14015 0.14550 0.14914 0.15194 0.15207 0.15844 0.16201 0.17037 0.17249 0.17597 0.17786 0.18068 0.18895 0.19084 0.19228 0.19796 0.20073 0.21169 0.22014 0.23095 0.23567 0.23678 0.24313 0.24879 0.25746 0.26978 0.27122 0.27622 0.27932 0.28876 0.29208 0.29930 0.30485 0.31290 0.31654 0.31981 0.32737 0.33420 0.34538 0.34922 0.35190 0.35406 0.36071 0.37002 0.37408 0.37967 0.38132 0.38319 0.38497 0.39431 0.40218 0.41505 0.41678 0.42046 0.42367 0.42570 0.42623 0.43314 0.43510 0.43997 0.44542 0.44918 0.45169 0.46538 0.46959 0.47101 0.48963 0.49939 0.52496 0.52850 0.53394 0.56676 0.57284 0.59623 0.60874 0.62285 0.63091 0.63722 0.63962 0.65994 0.66329 0.66913 0.67641 0.67928 0.71149 0.72179 0.74083 0.76462 0.77458 0.83122 0.86053 0.86883 0.87290 0.89915 0.91903 0.93894 0.94650 0.95616 0.96334 0.97247 0.97751 0.99093 0.99935 1.01595 1.03785 1.04462 1.05142 1.06417 1.07226 1.07596 1.08019 1.08214 1.09737 1.10075 1.10990 1.12356 1.12676 1.15143 1.17273 1.18159 1.21193 1.23321 1.26571 1.28284 1.30956 1.32016 1.36167 1.44038 1.48052 1.49012 1.49172 1.55598 1.60195 22.29364 22.30610 22.50527 22.52111 22.56160 22.57042 22.57914 22.58817 22.60888 22.63330 22.63422 22.63770 22.67276 22.70384 22.73683 22.78770 22.79265 31.50673 31.55754 31.61780 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 38 39 40 41 N N N 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 H H H H H H -0.151775 -0.109701 -0.141448 -0.399439 -0.399452 0.458766 -0.348998 -0.331554 -0.659530 -0.659197 -0.376171 -0.322523 0.144575 0.190263 0.470296 -0.490137 -0.438662 -0.324878 -0.188135 -0.803731 0.223345 0.228891 0.223192 0.228924 0.229626 0.227252 0.241746 0.217787 0.217168 0.241564 0.217852 0.217171 0.244702 0.271082 0.247442 0.228703 0.272412 0.220606 0.230522 0.230354 0.221091 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 N N N C C C C C C C C C C C C C C C C C -0.151775 -0.109701 -0.141448 0.052797 0.052664 0.458766 -0.119372 -0.104302 0.017172 0.017390 -0.131469 -0.051440 0.144575 0.190263 0.470296 -0.242695 -0.209958 -0.052466 0.032471 -0.121765 0.00000 -2.05958120e+00 3.54075122e-01 5.76937350e-02 5.49648062e+02 -2.58274331e+00 2.02210774e+02 -1.80415235e-01 1.18715166e+01 1.08821274e+02 -33.5036 -10.9866 -6.5138 -2.6084 -0.0008 -0.0006 -0.0002 17.6683 29.5118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.4738 17.5565 29.5063 45.6894 56.9778 73.6773 93.5443 102.6832 118.4497 168.7267 185.4163 207.4925 209.8206 215.1498 221.7682 275.1962 290.9250 309.4019 348.8728 370.4754 403.1045 421.1482 433.1951 443.5331 502.7335 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