Gaussian 09 GINC-KIMIK2065 CBGUSER 000254070 EM64L-G09RevD.01 14-Feb-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 317.1079999999998 0 1 AuxInfo=1/0/N:16,17,13,18,11,20,14,15,21,7,8,9,22,10,12,19,6,1,2,5,4,3/E:(7,8)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s19;s5s20;s4s5;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20010.inp" -scrdir="/scratch/" chk=000254070.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254070 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 22 14 15 6 7 8 19 22 21 22 9 11 14 23 24 15 25 26 10 27 12 16 13 28 13 17 29 30 31 32 33 34 35 36 18 37 19 38 20 21 39 40 41 1.7868 1.79 1.4127 1.4811 1.4853 1.371 1.3632 1.3616 1.3657 1.4133 1.4158 1.5333 1.118 1.1151 1.533 1.1166 1.1138 1.3973 1.0877 1.416 1.4942 1.3895 1.0868 1.4055 1.4642 1.0926 1.1052 1.1078 1.1057 1.1072 1.0978 1.1011 1.101 1.3463 1.0996 1.4647 1.0918 1.4151 1.3993 1.0856 1.097 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 19 21 3 3 9 3 3 3 14 14 23 3 3 3 15 15 25 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 30 2 2 2 8 8 32 10 10 10 34 34 35 12 12 18 17 17 19 4 4 18 19 19 21 5 5 20 4 4 5 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 8 22 22 9 11 11 14 23 24 23 24 24 15 25 26 25 26 26 10 27 27 12 16 16 13 28 28 13 17 17 12 29 29 7 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 18 20 20 21 39 39 20 40 40 5 41 41 120.285 120.2633 115.2775 117.6703 116.6658 120.5342 120.4088 118.9637 112.2436 109.1255 108.989 110.1966 110.466 105.5917 108.2973 111.5184 110.9294 110.313 110.1354 105.6481 120.7928 120.4087 118.7981 120.1463 119.2674 120.5843 119.7733 120.9557 119.2645 118.5901 120.8483 120.5569 121.7297 119.0197 119.2451 107.9779 108.0161 108.131 112.5427 112.1023 107.9106 107.8856 108.194 108.2489 112.2532 112.1967 107.9219 113.0841 111.4219 111.3139 106.8353 106.8966 106.9427 123.983 115.5629 120.4542 123.3851 121.5064 115.1052 118.9791 120.2185 120.8023 118.1649 120.8672 120.9679 122.0047 116.2886 121.7067 125.2759 117.2772 117.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 22 22 19 19 22 22 21 21 3 3 11 11 3 3 9 9 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 27 27 9 9 16 16 9 9 9 12 12 12 6 6 28 28 10 10 17 17 10 10 13 13 12 12 37 37 17 17 38 38 4 4 18 18 19 19 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 19 22 22 21 21 22 22 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 11 9 11 14 23 24 14 23 24 15 25 26 15 25 26 18 20 5 41 20 40 4 41 10 27 10 27 13 28 13 28 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 12 16 12 16 13 17 13 17 34 35 36 34 35 36 12 29 12 29 11 29 11 29 18 37 18 37 19 38 19 38 4 20 4 20 21 39 21 39 5 40 5 40 169.0763 -14.4723 13.115 -170.4335 -74.8473 47.6063 162.4527 82.2544 -155.2919 -40.4455 -95.5258 26.035 143.5003 107.3671 -131.0721 -13.6068 179.969 0.072 -0.0389 179.9631 0.0195 -179.9786 -0.0072 179.9908 176.2314 -3.5389 -0.2708 179.9589 -175.8 3.2604 0.7067 179.7671 179.917 -60.9556 60.9116 58.0722 177.1997 -60.9332 -58.2215 60.906 -177.2269 179.1713 -61.7152 60.0238 56.8712 175.9847 -62.2763 -59.3642 59.7493 -178.5117 -0.1247 -179.6095 179.6492 0.1644 0.0868 179.3007 179.5648 -1.2213 3.8654 124.2241 -116.4945 -175.6171 -55.2585 64.023 -0.7633 -179.9006 -179.8397 1.0231 0.3616 179.4969 -178.8546 0.2807 143.6522 -36.3352 -37.1495 142.8632 179.4962 -1.1919 -0.5171 178.7949 1.667 -178.4366 -177.6852 2.2112 -0.0608 179.9227 -179.9559 0.0277 0.0136 -179.9884 -179.9699 0.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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= 15931 NPrTT= 79123 LenC2= 12508 LenP2D= 38425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00327 0.00330 0.00421 0.00736 0.00871 0.00912 0.01257 0.01542 0.01695 0.01742 0.01891 0.01925 0.01949 0.01970 0.01998 0.02006 0.02032 0.02048 0.02088 0.02107 0.02121 0.02132 0.02162 0.02178 0.02488 0.02744 0.02817 0.04639 0.04653 0.04931 0.05391 0.05426 0.05517 0.05730 0.05749 0.07176 0.07213 0.09025 0.09102 0.12790 0.12880 0.15163 0.15729 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16026 0.16031 0.16057 0.16102 0.16160 0.16217 0.20454 0.21681 0.22041 0.22274 0.22317 0.22367 0.22601 0.22767 0.23262 0.23724 0.24271 0.24601 0.24778 0.24966 0.25018 0.25060 0.25763 0.26772 0.27138 0.29139 0.29255 0.30638 0.31950 0.32104 0.32351 0.32480 0.32938 0.32983 0.33056 0.33068 0.33135 0.33506 0.33544 0.33617 0.33803 0.33971 0.34020 0.34484 0.34574 0.34802 0.35059 0.35314 0.35431 0.35452 0.36630 0.37162 0.40445 0.41576 0.41656 0.43424 0.44021 0.44109 0.45315 0.45554 0.47868 0.48777 0.50067 0.51315 0.52304 0.56081 RFO step: Lambda=-2.64509157D-07. 1 2 3 0.00166161 0.00000160 0.00000000 0.00000148 0.00000091 0.00000091 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 3.56973 3.57027 2.66430 2.78577 2.78531 2.62016 2.56430 2.59256 2.59117 2.69911 2.70373 2.91220 2.08570 2.08673 2.91224 2.08627 2.08690 2.66365 2.06807 2.71718 2.87337 2.64438 2.06665 2.69526 2.76071 2.06980 2.07902 2.07732 2.07900 2.07731 2.08382 2.08950 2.08963 2.59954 2.07277 2.76272 2.07400 2.69603 2.66087 2.06895 2.07071 2.06975 2.11963 2.12184 2.04170 2.04432 2.00469 2.11876 2.11704 2.04738 1.93655 1.93633 1.90479 1.92064 1.90342 1.86022 1.93816 1.93561 1.90469 1.91966 1.90296 1.86084 2.13813 2.09608 2.04897 2.09178 2.07121 2.12019 2.10039 2.11201 2.07077 2.04697 2.10295 2.13326 2.14170 2.05946 2.08201 1.90627 1.84861 1.85067 1.95936 1.96392 1.92797 1.90521 1.84819 1.85039 1.96006 1.96452 1.92827 1.93611 1.94992 1.94864 1.87960 1.87925 1.86670 2.22772 2.05152 2.00394 2.14389 2.12143 2.01786 2.07738 2.08730 2.11851 2.06386 2.10928 2.11005 2.14182 2.02381 2.11756 2.22438 2.03438 2.02443 -3.09216 0.04997 0.05344 -3.08761 -1.48136 0.65937 2.70396 1.65640 -2.48605 -0.44147 -1.48456 0.65553 2.70040 1.66087 -2.48222 -0.43736 -3.14113 0.00008 -0.00059 -3.14103 -0.00012 3.14140 0.00061 3.14105 -3.13556 0.01066 0.00552 -3.13145 3.14074 0.00525 -0.00033 -3.13583 3.13207 -1.10618 1.08183 0.98229 3.02722 -1.06795 -1.05244 0.99250 -3.10268 3.13161 -1.10742 1.08203 0.98232 3.02648 -1.06726 -1.05232 0.99183 -3.10190 -0.00601 3.14055 3.13108 -0.00554 0.00124 3.14105 3.13772 -0.00566 0.00411 2.10155 -2.09203 -3.13243 -1.03498 1.05462 -0.00438 -3.14016 3.13126 -0.00453 0.00390 3.13961 -3.13587 -0.00016 -3.13200 0.00777 0.00772 -3.13570 3.14021 -0.00049 0.00040 -3.14030 0.00030 -3.14090 3.14105 -0.00015 0.00033 -3.14116 3.14153 0.00004 -0.00031 3.14135 3.14118 -0.00034 0.00011 0.00013 0.00003 0.00004 0.00006 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00011 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00005 -0.00004 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 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0.00042 0.00046 0.00045 0.00010 0.00018 0.00015 0.00023 -0.00004 -0.00012 -0.00012 -0.00020 -0.00124 -0.00130 -0.00116 -0.00121 -0.00016 -0.00035 -0.00010 -0.00029 -0.00015 -0.00025 0.00002 -0.00008 -0.00009 -0.00008 0.00001 0.00002 0.00010 -0.00003 0.00010 -0.00003 0.00036 0.00046 0.00003 -0.00001 0.00017 0.00008 -0.00005 0.00000 0.00000 0.00007 -0.00004 -0.00006 0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00010 0.00006 -0.00001 0.00002 -0.00009 -0.00036 0.00008 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00006 0.00004 0.00002 -0.00003 -0.00007 0.00001 0.00000 0.00000 -0.00020 0.00015 0.00005 0.00007 -0.00003 0.00031 -0.00028 -0.00003 0.00021 -0.00007 -0.00005 -0.00007 0.00007 -0.00010 -0.00010 0.00017 0.00000 0.00008 -0.00006 -0.00009 -0.00003 0.00004 -0.00001 0.00003 -0.00007 0.00004 0.00005 -0.00007 0.00002 -0.00004 0.00014 -0.00011 0.00002 -0.00001 -0.00001 -0.00025 -0.00005 -0.00010 0.00013 0.00004 0.00020 -0.00020 -0.00005 -0.00011 0.00005 0.00011 0.00019 0.00003 -0.00006 0.00009 -0.00007 -0.00003 0.00004 -0.00008 0.00006 0.00002 -0.00004 0.00000 0.00004 0.00005 -0.00013 0.00007 0.00008 -0.00008 0.00000 0.00001 -0.00007 0.00007 -0.00001 0.00001 0.00000 -0.00065 -0.00097 0.00028 -0.00005 0.00073 0.00073 0.00054 -0.00016 -0.00015 -0.00035 0.00085 0.00101 0.00100 0.00174 0.00190 0.00188 -0.00021 -0.00015 0.00076 -0.00091 0.00032 0.00011 -0.00083 0.00082 -0.00053 -0.00070 -0.00021 -0.00038 0.00042 0.00017 0.00010 -0.00014 -0.00041 -0.00055 -0.00015 -0.00042 -0.00055 -0.00015 -0.00030 -0.00043 -0.00003 0.00001 -0.00015 0.00022 -0.00020 -0.00036 0.00001 -0.00010 -0.00026 0.00011 0.00022 0.00017 0.00038 0.00034 -0.00011 0.00033 -0.00006 0.00038 -0.00225 -0.00237 -0.00230 -0.00230 -0.00241 -0.00234 0.00000 -0.00027 0.00024 -0.00003 0.00000 0.00028 -0.00044 -0.00017 0.00102 0.00121 0.00148 0.00168 0.00055 0.00074 0.00036 0.00055 0.00023 0.00017 0.00005 0.00000 -0.00027 -0.00008 -0.00021 -0.00002 0.00018 0.00040 -0.00001 0.00021 0.00050 0.00059 0.00001 0.00000 0.00014 0.00010 -0.00006 0.00001 0.00001 0.00004 -0.00003 -0.00005 0.00011 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00005 0.00009 0.00006 -0.00002 0.00001 -0.00008 -0.00036 0.00007 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00001 -0.00012 0.00004 0.00008 0.00007 -0.00003 0.00019 -0.00016 -0.00003 0.00023 -0.00001 -0.00011 0.00002 -0.00005 -0.00011 -0.00016 0.00013 0.00007 0.00000 0.00003 -0.00007 -0.00003 0.00003 0.00000 0.00004 -0.00006 0.00002 0.00005 -0.00003 -0.00002 -0.00006 0.00013 -0.00007 0.00002 -0.00002 0.00000 -0.00028 -0.00011 -0.00017 0.00017 0.00011 0.00024 -0.00025 -0.00012 -0.00016 0.00008 0.00015 0.00025 0.00004 -0.00006 0.00004 -0.00005 -0.00003 0.00006 -0.00006 0.00008 -0.00003 -0.00006 -0.00002 0.00007 0.00003 -0.00013 0.00010 0.00009 -0.00009 0.00000 0.00001 -0.00008 0.00007 -0.00001 0.00001 -0.00001 -0.00018 -0.00110 0.00031 -0.00061 -0.00031 -0.00012 -0.00033 -0.00078 -0.00059 -0.00080 0.00172 0.00170 0.00174 0.00219 0.00217 0.00221 -0.00034 -0.00019 0.00093 -0.00109 0.00034 0.00025 -0.00100 0.00101 -0.00093 -0.00091 -0.00005 -0.00003 0.00082 0.00053 -0.00005 -0.00035 -0.00052 -0.00074 -0.00020 -0.00068 -0.00090 -0.00036 -0.00054 -0.00076 -0.00022 0.00006 -0.00020 0.00032 0.00000 -0.00026 0.00027 0.00007 -0.00020 0.00033 0.00012 0.00016 0.00010 0.00014 -0.00007 0.00045 -0.00012 0.00040 -0.00192 -0.00200 -0.00193 -0.00188 -0.00195 -0.00189 0.00010 -0.00009 0.00039 0.00020 -0.00003 0.00016 -0.00056 -0.00037 -0.00022 -0.00009 0.00033 0.00046 0.00039 0.00039 0.00026 0.00026 0.00008 -0.00008 0.00008 -0.00008 -0.00036 -0.00016 -0.00020 0.00000 0.00028 0.00037 0.00008 0.00017 3.57022 3.57085 2.66432 2.78577 2.78545 2.62026 2.56424 2.59257 2.59118 2.69914 2.70370 2.91216 2.08581 2.08672 2.91220 2.08625 2.08690 2.66365 2.06802 2.71727 2.87343 2.64436 2.06665 2.69518 2.76036 2.06987 2.07898 2.07729 2.07898 2.07730 2.08381 2.08949 2.08958 2.59952 2.07282 2.76272 2.07400 2.69600 2.66080 2.06895 2.07071 2.06975 2.11951 2.12188 2.04179 2.04439 2.00466 2.11896 2.11688 2.04735 1.93679 1.93631 1.90468 1.92067 1.90338 1.86011 1.93799 1.93574 1.90477 1.91966 1.90298 1.86077 2.13810 2.09611 2.04897 2.09182 2.07114 2.12021 2.10044 2.11198 2.07075 2.04691 2.10308 2.13319 2.14172 2.05945 2.08200 1.90599 1.84850 1.85050 1.95953 1.96402 1.92821 1.90496 1.84807 1.85024 1.96014 1.96467 1.92853 1.93614 1.94987 1.94868 1.87955 1.87922 1.86675 2.22767 2.05161 2.00391 2.14384 2.12142 2.01793 2.07741 2.08717 2.11861 2.06395 2.10919 2.11005 2.14183 2.02373 2.11763 2.22437 2.03439 2.02442 -3.09235 0.04887 0.05375 -3.08822 -1.48167 0.65925 2.70363 1.65562 -2.48665 -0.44226 -1.48284 0.65724 2.70214 1.66306 -2.48005 -0.43514 -3.14147 -0.00011 0.00034 3.14107 0.00021 -3.14153 -0.00039 -3.14112 -3.13649 0.00975 0.00546 -3.13149 3.14156 0.00577 -0.00039 -3.13618 3.13155 -1.10692 1.08163 0.98160 3.02632 -1.06831 -1.05298 0.99174 -3.10289 3.13167 -1.10763 1.08235 0.98232 3.02622 -1.06699 -1.05225 0.99164 -3.10157 -0.00589 3.14071 3.13117 -0.00540 0.00117 3.14149 3.13760 -0.00526 0.00218 2.09956 -2.09397 -3.13431 -1.03694 1.05273 -0.00428 -3.14025 3.13164 -0.00433 0.00387 3.13977 -3.13644 -0.00054 -3.13221 0.00769 0.00805 -3.13523 3.14060 -0.00010 0.00066 -3.14004 0.00038 -3.14098 3.14113 -0.00023 -0.00003 -3.14132 3.14133 0.00004 -0.00003 -3.14147 3.14126 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000023 0.007792 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.949567e-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 R40 R41 R42 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 22 14 15 6 7 8 19 22 21 22 9 11 14 23 24 15 25 26 10 27 12 16 13 28 13 17 29 30 31 32 33 34 35 36 18 37 19 38 20 21 39 40 41 1.889 1.8893 1.4099 1.4742 1.4739 1.3865 1.357 1.3719 1.3712 1.4283 1.4308 1.5411 1.1037 1.1042 1.5411 1.104 1.1043 1.4095 1.0944 1.4379 1.5205 1.3993 1.0936 1.4263 1.4609 1.0953 1.1002 1.0993 1.1002 1.0993 1.1027 1.1057 1.1058 1.3756 1.0969 1.462 1.0975 1.4267 1.4081 1.0948 1.0958 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 7 19 21 3 3 9 3 3 3 14 14 23 3 3 3 15 15 25 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 30 2 2 2 8 8 32 10 10 10 34 34 35 12 12 18 17 17 19 4 4 18 19 19 21 5 5 20 4 4 5 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 8 22 22 9 11 11 14 23 24 23 24 24 15 25 26 25 26 26 10 27 27 12 16 16 13 28 28 13 17 17 12 29 29 7 30 31 30 31 31 8 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 18 20 20 21 39 39 20 40 40 5 41 41 121.446 121.5726 116.981 117.1311 114.8605 121.3961 121.2975 117.3064 110.9563 110.9433 109.1364 110.0448 109.0582 106.5826 111.0482 110.902 109.1309 109.9887 109.0313 106.6181 122.5059 120.0966 117.3971 119.8501 118.6713 121.478 120.3434 121.0093 118.6464 117.2828 120.4904 122.2267 122.7102 117.9986 119.2903 109.2213 105.9175 106.0354 112.2632 112.5242 110.4647 109.1606 105.8933 106.0197 112.3031 112.5587 110.4819 110.9308 111.7224 111.6487 107.6929 107.673 106.9538 127.639 117.5437 114.8172 122.836 121.5491 115.6149 119.0251 119.5934 121.3814 118.2504 120.8527 120.8969 122.7172 115.9556 121.3272 127.4473 116.5613 115.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 22 22 19 19 22 22 21 21 3 3 11 11 3 3 9 9 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 27 27 9 9 16 16 9 9 9 12 12 12 6 6 28 28 10 10 17 17 10 10 13 13 12 12 37 37 17 17 38 38 4 4 18 18 19 19 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 19 22 22 21 21 22 22 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 11 9 11 14 23 24 14 23 24 15 25 26 15 25 26 18 20 5 41 20 40 4 41 10 27 10 27 13 28 13 28 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 12 16 12 16 13 17 13 17 34 35 36 34 35 36 12 29 12 29 11 29 11 29 18 37 18 37 19 38 19 38 4 20 4 20 21 39 21 39 5 40 5 -177.1677 2.8632 3.0618 -176.9073 -84.8757 37.7791 154.9254 94.9048 -142.4404 -25.2941 -85.0591 37.5593 154.7215 95.1607 -142.2209 -25.0587 -179.9735 0.0046 -0.034 180.0322 -0.007 -180.0108 0.035 -180.0309 -179.6543 0.6106 0.316 -179.4192 179.9512 0.3007 -0.0191 -179.6696 179.4544 -63.3795 61.9844 56.2808 173.4469 -61.1893 -60.3001 56.8659 -177.7702 179.428 -63.4506 61.9958 56.2829 173.4043 -61.1493 -60.2935 56.8279 -177.7257 -0.3445 179.9404 179.3975 -0.3176 0.071 179.9687 179.7779 -0.3244 0.2353 120.41 -119.8647 -179.475 -59.3002 60.4251 -0.2509 -179.918 179.4077 -0.2594 0.2234 179.8864 -179.6723 -0.0093 -179.4502 0.4454 0.4423 -179.6621 179.9209 -0.0281 0.0229 -179.9261 0.0173 -179.9605 179.969 -0.0087 0.019 -179.9753 179.9966 0.0024 -0.0178 -180.0139 179.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.1079999999998 AuxInfo=1/0/N:16,17,13,18,11,20,14,15,21,7,8,9,22,10,12,19,6,1,2,5,4,3/E:(7,8)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s19;s5s20;s4s5;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106411 0.000000 4.052856 4.023975 0.000000 10.944569 11.092947 8.577423 0.000000 12.878584 13.376418 10.759111 2.423597 0.000000 4.803297 4.880209 1.412749 7.165820 9.360026 0.000000 2.689772 4.934926 1.481054 9.427669 11.499470 2.509928 0.000000 4.800801 2.690679 1.485300 9.414379 11.693524 2.513367 2.505652 0.000000 6.101715 4.727821 2.454015 6.550532 8.855928 1.413328 3.802110 2.894202 0.000000 7.077010 5.972160 3.733392 5.182699 7.511235 2.443738 4.951096 4.290433 1.397284 0.000000 4.686769 6.241667 2.454607 6.572878 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3.379615 1.104248 2.571023 4.554816 5.822993 3.952124 6.179976 5.341527 2.169236 3.140948 7.064567 7.621397 8.392979 9.847636 10.746162 12.116831 11.850193 1.770083 0.000000 5.719020 2.941113 2.133628 9.084643 11.477093 2.708061 3.371311 1.104004 2.656206 3.981716 4.091723 5.042331 5.036071 3.950607 2.181045 4.646422 6.394863 7.567749 8.868525 10.076754 11.290683 10.403437 4.230686 3.593435 0.000000 4.577423 2.963986 2.111615 10.425966 12.758765 3.379884 2.569920 1.104341 3.954842 5.354962 4.554573 6.174806 5.793078 3.136077 2.168974 6.247225 7.613035 8.650347 10.039136 11.138230 12.430679 11.771798 3.592804 2.320162 1.770806 0.000000 6.789651 3.971449 2.723713 7.231874 9.658728 2.192118 4.192741 2.577103 1.094376 2.145720 3.443124 3.439948 3.887651 4.983712 2.924182 2.667397 4.660508 5.940932 7.145966 8.436163 9.576457 8.532287 4.640263 4.712388 2.062812 3.618070 0.000000 3.976058 6.807207 2.739657 7.428869 9.367313 2.203463 2.589532 4.208409 3.447861 3.936439 1.093621 3.453179 2.149765 2.934613 5.002299 5.456530 4.677332 5.095620 6.547635 7.276369 8.674533 8.737923 2.071053 3.629384 4.654411 4.726853 4.371779 0.000000 6.263574 8.327442 4.617606 5.188802 6.969361 3.434869 4.935055 5.933508 3.888733 3.443520 2.144031 2.182303 1.095289 5.213047 6.585530 4.755678 2.755506 2.759361 4.173043 4.838648 6.237792 6.440323 4.426993 5.971297 6.060021 6.685624 4.982884 2.437830 0.000000 2.432836 5.685925 2.802065 10.467618 12.578927 3.763553 2.206797 3.229127 4.851866 6.002123 4.197715 6.290465 5.467320 1.100170 4.580659 7.220424 7.665134 8.385168 9.806792 10.670061 12.023814 11.796297 3.109181 2.517838 3.659807 2.722738 5.059931 3.881694 6.037597 0.000000 2.433926 6.645789 2.794679 9.138597 11.111720 3.124982 2.209341 3.885013 4.367437 5.220791 2.947296 5.124187 4.083638 1.099270 5.175978 6.607557 6.399358 6.921525 8.337862 9.081530 10.453278 10.443134 2.563041 3.103798 4.259222 3.864758 4.950543 2.435798 4.454685 1.806777 0.000000 5.694920 2.432739 2.804749 10.408935 12.722960 3.769537 3.236100 2.207300 4.204656 5.488065 4.860633 6.298420 5.985089 4.584971 1.100160 6.300880 7.674118 8.707389 10.056384 11.157478 12.422020 11.732059 3.669657 2.730347 3.109240 2.517843 3.870143 5.080270 6.860327 4.686220 5.304589 0.000000 6.651293 2.433956 2.796839 9.000403 11.372447 3.132164 3.890212 2.209782 2.956936 4.096041 4.378994 5.129123 5.196774 5.177355 1.099267 4.659564 6.402559 7.568359 8.823029 10.033459 11.216251 10.294091 4.267832 3.870239 2.562617 3.103915 2.427687 4.970370 6.194399 5.301254 5.591499 1.806954 0.000000 8.876774 5.596934 4.919490 5.946955 8.376002 4.027205 6.356540 4.822245 2.598974 2.173920 4.844350 3.492001 4.619503 7.058593 4.936703 1.102712 4.060483 5.432436 6.277251 7.687723 8.592166 7.106945 6.656914 6.951249 4.145143 5.830719 2.272132 5.921229 5.604579 7.155312 6.818394 5.887302 4.173174 0.000000 9.459350 6.904714 5.688387 4.490139 6.884820 4.524125 6.986593 5.952746 3.265284 2.186115 4.892211 2.908291 4.238299 7.766598 5.956341 1.105716 2.955401 4.230740 4.895175 6.301407 7.132778 5.628393 7.012093 7.682390 5.495495 7.028190 3.443314 5.964789 5.021602 8.087057 7.401160 6.732055 5.042687 1.783172 0.000000 9.224614 7.189950 5.681064 4.500129 6.892295 4.520206 6.995715 5.922112 3.261341 2.185247 4.892516 2.914529 4.243783 7.446833 6.331191 1.105784 2.965028 4.237580 4.902702 6.307060 7.138866 5.637463 7.190153 7.787645 5.240967 6.888734 3.440433 5.963007 5.028575 7.625339 6.948471 7.230396 5.633874 1.783001 1.777199 0.000000 9.405383 8.645680 6.342696 2.453228 4.888877 4.955531 7.386173 7.039438 4.114800 2.710831 4.673377 2.195299 3.492024 7.871636 7.394569 2.553536 1.096860 2.088550 2.639018 4.059707 4.960187 3.762899 7.231111 8.300895 6.656752 8.042970 4.779020 5.614478 3.839128 8.346746 7.218749 8.065879 6.620012 3.644711 2.349930 2.364283 0.000000 8.353441 9.953969 6.571095 3.414201 4.875268 5.253250 7.049839 7.758625 5.248638 4.268897 4.168516 2.850644 2.821944 7.300350 8.315078 5.075969 2.162580 1.097511 2.174675 2.689071 4.088136 4.514187 6.556135 8.079108 7.711354 8.600097 6.273920 4.587512 2.150015 8.059996 6.469666 8.688739 7.747383 6.130468 5.057968 5.062287 3.088284 0.000000 10.494069 12.384870 9.041630 3.427493 3.426011 7.730935 9.448414 10.235153 7.665583 6.564460 6.614047 5.214263 5.293992 9.612955 10.761717 7.079269 4.138862 2.766660 2.199127 1.094843 2.182792 3.804901 8.883375 10.478007 10.159701 11.072469 8.651926 6.913692 4.513924 10.392624 8.722067 11.116618 10.144448 8.178675 6.872941 6.877104 4.654390 2.477703 0.000000 13.008095 14.401087 11.340649 3.873202 2.097340 9.977117 11.871765 12.431953 9.689409 8.432932 8.983474 7.240032 7.611586 12.057516 12.888639 8.578659 5.916989 4.698978 3.441951 2.188106 1.095774 3.296241 11.344086 12.896213 12.246862 13.324020 10.577481 9.382712 6.952660 12.783691 11.154279 13.317060 12.174649 9.665461 8.207297 8.212571 6.025266 4.822133 2.539992 0.000000 13.326713 12.574171 10.510968 2.090484 2.096678 9.116289 11.501098 11.185904 8.261610 6.852102 8.676154 6.272656 7.348277 11.900188 11.459477 6.254739 4.857488 4.543287 3.323503 3.805357 3.296154 1.095264 11.252098 12.438884 10.730919 12.192748 8.812907 9.487383 7.277898 12.393407 11.136086 12.131556 10.598244 7.158089 5.712059 5.722273 4.172112 5.465418 4.900154 4.180755 0.000000 0.3466946 0.0771383 0.0640216 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= 247 249 249 249 249 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 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= 15931 NPrTT= 79123 LenC2= 12403 LenP2D= 38013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.46D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 247 247 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1741.98632554970 -1742.07436907058 -0.088043520886 -1742.23113752932 -0.156768458741 -1742.21942742224 0.011710107082 -1742.26163958271 -0.042212160474 -1742.26978904723 -0.008149464513 -1742.26991211512 -0.000123067889 -1742.26995161353 -0.000039498413 -1742.26995803017 -0.000006416642 -1742.27005605048 -0.000098020305 -1742.27006041696 -0.000004366478 -1742.27005983703 0.000000579922 -1742.27006058636 -0.000000749322 -1742.27006060536 -0.000000019006 -1742.27006060574 -0.000000000381 -1742.27006060587 -0.000000000127 -1742.27006060588 -0.000000000011 -1742.27006061 17 1.736254896891e+03 -7.774350120226e+03 2.456933045840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16726509e+00 1.33783340e-01 6.30727993e-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 17 17 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 0.017375761 0.031662169 0.013103074 0.022253552 -0.027086084 -0.016535618 0.010575025 0.007425529 -0.011101217 -0.005264680 -0.004804386 -0.013084203 -0.012533279 -0.002804155 -0.008249273 0.015238921 -0.001002485 0.006507559 -0.005661115 -0.010029892 0.011574870 -0.006993060 0.004745915 0.001240862 -0.000191180 0.000417737 0.000394710 0.004115838 -0.001638122 -0.005743031 0.001987749 0.002728452 0.003003626 -0.009875242 0.000866586 -0.000919106 -0.002342600 0.006810100 0.006917750 -0.015967970 -0.019970837 -0.017752460 -0.016683543 0.013982181 0.017031988 -0.006419436 -0.009817914 -0.005056380 0.019496968 -0.008577455 -0.015968757 -0.022067063 0.006928098 0.008773365 0.005980317 0.001089312 0.001070784 -0.000384097 0.001150733 0.003598428 -0.003167015 0.001051265 0.002607159 0.007068160 0.001447232 0.004556504 0.006138790 -0.001210104 -0.006687947 -0.004911410 0.001963166 -0.004224120 0.003094633 0.001573223 0.006350962 -0.004461471 -0.001605221 0.004033957 0.000363334 -0.003988676 -0.000716181 0.000716086 0.003597796 0.001385423 -0.001120137 0.002059839 -0.000331808 -0.000367101 -0.001195128 0.002954861 0.002963009 -0.002416305 0.003107592 -0.000880905 0.001640260 -0.003451015 0.002462324 0.003280162 -0.002450760 0.004350955 -0.000698798 -0.000344244 -0.003137034 -0.000889020 0.000799770 -0.002862333 0.000561470 -0.003195900 -0.006276348 -0.001288652 0.004337966 0.003252954 0.000376769 0.003221258 0.002332015 0.002143947 0.005368118 0.000394561 -0.000266502 -0.000695168 0.001406067 0.001787799 0.004566602 0.031662169 0.008312100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1742.28680990550 -1742.28700678831 -0.000196882810 -1742.28700726315 -0.000000474837 -1742.28723149320 -0.000224230046 -1742.28723072002 0.000000773181 -1742.28723259542 -0.000001875407 -1742.28723558445 -0.000002989023 -1742.28723582132 -0.000000236872 -1742.28723582547 -0.000000004152 -1742.28723582599 -0.000000000521 -1742.28723582604 -0.000000000044 -1742.28723582599 0.000000000048 -1742.28723583 12 1.735571969703e+03 -7.724753161477e+03 2.432426615596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97401 1.01227 1.08236 0.92816 1.79855 1.79326 1.79554 0.22807 0.22847 0.22828 0.86541 0.79787 0.82722 0.88881 0.80315 0.83317 0.74383 1.22404 0.97401 1.01228 1.08240 0.92809 1.79601 1.79500 1.79633 0.22826 0.22833 0.22822 0.83316 0.81998 0.83730 0.83981 0.83623 0.84900 1.15911 0.83117 0.80652 0.73321 0.94158 1.03533 1.10945 0.04056 0.24411 0.27187 1.15977 0.83028 0.88858 0.75419 1.02276 0.98411 0.91420 0.05638 0.21409 0.25124 1.15985 0.83027 0.89796 0.74186 1.14372 0.89574 0.86335 0.25800 0.04668 0.16585 1.17441 0.81404 0.76683 0.31599 0.82517 0.89568 0.84518 -0.09518 -0.07087 0.05085 1.17432 0.81424 0.73482 0.63334 0.92818 0.82310 0.88861 0.19455 0.04213 0.15460 1.17432 0.81424 0.73471 0.63386 0.90192 0.84126 0.89674 0.17643 0.05556 0.15936 1.17429 0.81394 0.74153 0.57088 0.92080 0.87744 0.84690 0.16698 0.23978 0.25590 1.17443 0.81380 0.75538 0.43253 0.91940 0.84623 0.79478 -0.08686 -0.03826 0.07658 1.17429 0.81403 0.74269 0.55562 0.92023 0.87903 0.84423 0.07781 0.17797 0.22043 1.17430 0.81387 0.74736 0.46629 0.90650 0.87218 0.84256 -0.12589 -0.11886 0.03218 1.17438 0.81391 0.75034 0.57848 0.92880 0.86947 0.81172 0.13363 0.16586 0.20154 1.17449 0.81408 0.73625 0.77195 0.92150 0.79542 0.86260 0.25922 0.09553 0.15552 1.17449 0.81408 0.73624 0.77228 0.88552 0.82123 0.87265 0.23330 0.11361 0.16322 1.17418 0.81427 0.72192 0.74262 0.93379 0.89262 0.90978 0.24746 0.19355 0.20982 1.17440 0.81384 0.75560 0.58019 0.92077 0.88036 0.79994 0.00048 0.17348 0.19959 1.17433 0.81394 0.74646 0.55554 0.90079 0.88640 0.84053 0.02886 0.16077 0.20920 1.17446 0.81391 0.77388 0.37286 0.94035 0.82718 0.78554 -0.07847 0.03764 0.11973 1.17436 0.81408 0.75391 0.50354 0.92006 0.87900 0.82636 -0.00894 0.20202 0.22785 1.17446 0.81414 0.77184 0.49319 0.94486 0.83986 0.78572 0.17019 0.12768 0.17040 1.17448 0.81421 0.78582 0.47884 0.86145 0.88089 0.81227 0.20733 0.18442 0.19575 0.51265 0.23546 0.51342 0.23587 0.51239 0.23458 0.51345 0.23550 0.51848 0.24556 0.51777 0.24729 0.51843 0.25724 0.51056 0.22002 0.51087 0.19470 0.51056 0.22022 0.51090 0.19352 0.51282 0.25570 0.50720 0.25009 0.50706 0.24950 0.51228 0.19774 0.51764 0.26788 0.51238 0.25998 0.51597 0.23858 0.51627 0.23738 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 Cl Cl 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 -0.052482 -0.052288 -0.172904 -0.075603 -0.003286 0.477909 -0.387891 -0.388396 -0.608453 0.312003 -0.406338 0.389517 -0.428131 -0.586560 -0.586608 -0.840008 -0.298646 -0.316806 0.232922 -0.292239 -0.292344 -0.395462 0.251883 0.250716 0.253032 0.251049 0.235962 0.234947 0.224329 0.269428 0.294429 0.269216 0.295582 0.231477 0.242710 0.243438 0.289976 0.214476 0.227644 0.245449 0.246350 0.00000 1.42516704e+00 4.57181915e-01 3.34328796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6224 1.1620 0.8498 3.8980 -178.2423 -151.8057 -143.0875 -7.7957 -5.5915 1.8652 -20.5304 5.9061 14.6243 -7.7957 -5.5915 1.8652 -96.3279 10.7482 -21.7387 -195.8880 63.9091 27.8625 -95.2324 6.6426 -8.2009 -56.0996 -19660.1077 -3329.2895 -728.4435 -128.0406 -164.2405 49.5396 -561.6546 30.4211 -513.9406 -3728.3806 -2883.5621 -631.2314 -224.4054 -37.8257 4.7564 0 -1742.2872358 4.183E-9 4.193E-5 -15.2638757,4.3910302,10.8728455,-5.7959342,-4.1571322,1.3867031 C01 [X(C17H19Cl2N3)] 1.425167 0.4571819 0.3343288 @ 0.000046240 0.000065651 0.000084679 0.000080095 -0.000066273 -0.000085664 -0.000029522 -0.000014781 0.000060339 -0.000069754 0.000004513 -0.000026026 0.000009596 0.000039905 -0.000011764 -0.000020605 0.000024099 -0.000061991 0.000013437 0.000095520 -0.000055768 0.000069837 -0.000066230 -0.000018011 0.000002974 -0.000060360 0.000011586 0.000019951 -0.000004719 0.000027707 0.000009022 -0.000005413 0.000012255 -0.000114053 0.000046110 -0.000010152 -0.000008336 -0.000051472 -0.000035851 -0.000055110 -0.000115987 -0.000098798 -0.000135216 0.000120477 0.000107185 0.000001400 0.000021669 -0.000009326 0.000053878 0.000055366 0.000045483 0.000088811 -0.000038037 0.000007481 0.000009239 0.000047677 0.000013235 -0.000039809 -0.000049751 -0.000027687 0.000021548 -0.000004098 -0.000001332 0.000035224 -0.000075730 0.000075691 -0.000015013 0.000001629 0.000051851 -0.000006848 -0.000008529 0.000004569 0.000024457 0.000011958 0.000002409 0.000005005 0.000006830 -0.000017436 -0.000006748 0.000024938 0.000002670 0.000000391 -0.000009825 0.000008822 -0.000022302 0.000016080 0.000016442 0.000002445 0.000018701 0.000019985 0.000012268 0.000009555 0.000013942 0.000012612 -0.000006638 -0.000008474 -0.000001222 -0.000011351 -0.000016729 -0.000010488 0.000000721 -0.000015030 0.000020081 -0.000012672 -0.000004619 0.000000112 -0.000008189 0.000008112 -0.000000609 -0.000011044 -0.000030149 0.000000039 0.000008078 -0.000006412 0.000004339 -0.000009259 0.000006134 -0.000008204 -0.000009147 -0.000005993 0.000000840 0.000020032 -0.000033367 317.1079999999998 AuxInfo=1/0/N:16,17,13,18,11,20,14,15,21,7,8,9,22,10,12,19,6,1,2,5,4,3/E:(7,8)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s19;s5s20;s4s5;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000254070 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1079999999998 0 1 AuxInfo=1/0/N:16,17,13,18,11,20,14,15,21,7,8,9,22,10,12,19,6,1,2,5,4,3/E:(7,8)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s19;s5s20;s4s5;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20718.inp" -scrdir="/scratch/" chk=000254070-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254070 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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| 0.000211 0.000058 0.051105 0.015094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.328048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.4673352010 274 628 274 88 88 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 0 317.1079999999998 AuxInfo=1/0/N:16,17,13,18,11,20,14,15,21,7,8,9,22,10,12,19,6,1,2,5,4,3/E:(7,8)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s19;s5s20;s4s5;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.350729 0.000000 4.150294 4.150404 0.000000 11.280995 11.081906 8.633962 0.000000 13.166828 13.504881 10.895186 2.446264 0.000000 4.963060 4.966606 1.409888 7.225444 9.487866 0.000000 2.803581 5.000853 1.474164 9.532176 11.665394 2.515855 0.000000 4.998613 2.802800 1.473924 9.442428 11.797969 2.517202 2.513403 0.000000 6.332858 4.817534 2.475070 6.531618 8.914018 1.428306 3.830807 2.926657 0.000000 7.336138 6.050728 3.774968 5.143132 7.546993 2.488105 5.003661 4.335363 1.409544 0.000000 4.809551 6.339147 2.476010 6.661321 8.746333 1.430750 2.923068 3.833049 2.441732 2.843338 0.000000 7.235737 7.232500 4.302965 4.336885 6.604724 2.893091 5.228952 5.224407 2.464107 1.437868 2.479816 0.000000 6.049430 7.305036 3.749260 5.304951 7.349378 2.455214 4.322197 4.971871 2.793584 2.445772 1.399346 1.426270 0.000000 1.889019 5.989516 2.484571 9.912696 11.960706 3.291057 1.541071 3.373058 4.574114 5.639011 3.438481 5.733100 4.741670 0.000000 5.993195 1.889303 2.485761 9.798551 12.169864 3.295818 3.376985 1.541090 3.445706 4.754886 4.581591 5.735048 5.613211 4.591627 0.000000 8.750863 6.375783 4.993655 4.905601 7.347409 3.859151 6.339675 5.214093 2.520989 1.520521 4.363146 2.581220 3.860406 6.988496 5.441630 0.000000 8.528847 8.520680 5.763849 2.881166 5.153732 4.353987 6.657811 6.650147 3.802090 2.516618 3.820270 1.460906 2.528001 7.096796 7.096979 2.973344 0.000000 8.948504 9.749913 6.696678 2.454960 4.288534 5.309139 7.384986 7.737645 5.006149 3.821682 4.462712 2.545800 3.063821 7.715582 8.227073 4.340061 1.375618 0.000000 10.377396 10.994803 8.121095 1.386528 2.826731 6.722258 8.844348 9.104204 6.290416 5.000252 5.923018 3.880209 4.524757 9.158093 9.544484 5.179073 2.492120 1.461966 0.000000 10.993987 12.249792 9.156591 2.431383 2.439892 7.789626 9.723666 10.245028 7.522117 6.298998 6.819618 5.064438 5.437705 9.953595 10.720198 6.586718 3.787104 2.518926 1.426676 0.000000 12.394172 13.417039 10.479787 2.778095 1.371926 9.095786 11.099234 11.514168 8.721386 7.431040 8.185037 6.295894 6.793293 11.333138 11.950829 7.510862 4.925156 3.786861 2.433057 1.408073 0.000000 12.580563 12.360544 9.990717 1.356968 1.371190 8.582340 10.881963 10.785057 7.867700 6.470553 8.000294 5.693688 6.631723 11.241425 11.117397 6.112244 4.236854 3.680994 2.340904 2.710095 2.311725 0.000000 2.943026 5.724372 2.134123 9.238571 11.269384 2.707636 1.103706 3.372349 4.089926 5.075384 2.652562 5.053951 3.979881 2.181523 3.957105 6.495661 6.412939 6.995945 8.450520 9.233236 10.622812 10.569268 0.000000 2.965543 4.581584 2.111823 10.497703 12.661458 3.379615 1.104248 2.571023 4.554816 5.822992 3.952123 6.179976 5.341526 2.169235 3.140948 7.064567 7.621396 8.392979 9.847636 10.746162 12.116830 11.850192 1.770083 0.000000 5.719020 2.941114 2.133627 9.084643 11.477093 2.708061 3.371311 1.104004 2.656206 3.981716 4.091722 5.042330 5.036070 3.950607 2.181045 4.646422 6.394863 7.567749 8.868525 10.076755 11.290683 10.403437 4.230686 3.593435 0.000000 4.577422 2.963987 2.111615 10.425966 12.758766 3.379884 2.569920 1.104341 3.954842 5.354961 4.554572 6.174806 5.793078 3.136076 2.168974 6.247225 7.613035 8.650346 10.039135 11.138230 12.430679 11.771798 3.592804 2.320161 1.770807 0.000000 6.789651 3.971450 2.723713 7.231874 9.658728 2.192118 4.192741 2.577104 1.094376 2.145721 3.443123 3.439948 3.887650 4.983711 2.924182 2.667397 4.660507 5.940932 7.145966 8.436164 9.576456 8.532287 4.640263 4.712388 2.062812 3.618070 0.000000 3.976058 6.807206 2.739656 7.428869 9.367313 2.203462 2.589531 4.208408 3.447861 3.936438 1.093621 3.453178 2.149765 2.934613 5.002299 5.456529 4.677331 5.095620 6.547635 7.276369 8.674533 8.737923 2.071053 3.629383 4.654410 4.726852 4.371778 0.000000 6.263574 8.327443 4.617607 5.188802 6.969361 3.434869 4.935055 5.933509 3.888733 3.443520 2.144032 2.182303 1.095290 5.213047 6.585531 4.755679 2.755505 2.759361 4.173043 4.838648 6.237791 6.440322 4.426993 5.971297 6.060022 6.685624 4.982884 2.437831 0.000000 2.432836 5.685926 2.802066 10.467618 12.578927 3.763553 2.206797 3.229127 4.851866 6.002123 4.197715 6.290464 5.467319 1.100170 4.580660 7.220424 7.665134 8.385168 9.806792 10.670061 12.023813 11.796296 3.109181 2.517838 3.659807 2.722738 5.059931 3.881693 6.037598 0.000000 2.433926 6.645789 2.794679 9.138597 11.111720 3.124982 2.209341 3.885013 4.367436 5.220790 2.947297 5.124187 4.083638 1.099271 5.175978 6.607556 6.399358 6.921526 8.337862 9.081530 10.453278 10.443134 2.563041 3.103797 4.259221 3.864757 4.950542 2.435798 4.454686 1.806777 0.000000 5.694921 2.432740 2.804749 10.408935 12.722960 3.769537 3.236100 2.207301 4.204657 5.488065 4.860633 6.298420 5.985088 4.584971 1.100160 6.300880 7.674118 8.707389 10.056384 11.157479 12.422020 11.732059 3.669658 2.730347 3.109241 2.517843 3.870143 5.080269 6.860327 4.686221 5.304588 0.000000 6.651294 2.433956 2.796839 9.000403 11.372448 3.132164 3.890213 2.209782 2.956937 4.096042 4.378995 5.129124 5.196774 5.177355 1.099267 4.659564 6.402560 7.568360 8.823029 10.033460 11.216251 10.294091 4.267832 3.870239 2.562618 3.103915 2.427687 4.970370 6.194400 5.301255 5.591499 1.806954 0.000000 8.876774 5.596933 4.919489 5.946956 8.376002 4.027205 6.356539 4.822244 2.598974 2.173920 4.844349 3.492001 4.619502 7.058593 4.936703 1.102713 4.060483 5.432436 6.277251 7.687723 8.592166 7.106945 6.656914 6.951248 4.145143 5.830718 2.272132 5.921228 5.604580 7.155312 6.818393 5.887302 4.173174 0.000000 9.459350 6.904713 5.688386 4.490139 6.884820 4.524125 6.986593 5.952746 3.265284 2.186115 4.892211 2.908292 4.238299 7.766598 5.956340 1.105717 2.955402 4.230741 4.895176 6.301408 7.132778 5.628393 7.012093 7.682389 5.495495 7.028190 3.443314 5.964789 5.021603 8.087057 7.401160 6.732054 5.042687 1.783172 0.000000 9.224615 7.189950 5.681064 4.500129 6.892295 4.520207 6.995715 5.922112 3.261341 2.185247 4.892517 2.914529 4.243783 7.446833 6.331191 1.105784 2.965029 4.237581 4.902702 6.307060 7.138866 5.637464 7.190153 7.787645 5.240967 6.888734 3.440433 5.963007 5.028576 7.625339 6.948471 7.230396 5.633874 1.783001 1.777200 0.000000 9.405383 8.645680 6.342696 2.453228 4.888877 4.955530 7.386173 7.039438 4.114800 2.710831 4.673377 2.195300 3.492024 7.871636 7.394569 2.553536 1.096861 2.088549 2.639018 4.059707 4.960187 3.762899 7.231111 8.300895 6.656752 8.042969 4.779020 5.614478 3.839128 8.346746 7.218749 8.065879 6.620013 3.644712 2.349931 2.364284 0.000000 8.353441 9.953969 6.571094 3.414201 4.875269 5.253250 7.049839 7.758625 5.248638 4.268897 4.168515 2.850644 2.821944 7.300350 8.315078 5.075969 2.162579 1.097511 2.174675 2.689071 4.088136 4.514187 6.556134 8.079107 7.711353 8.600096 6.273920 4.587512 2.150014 8.059995 6.469666 8.688739 7.747383 6.130468 5.057968 5.062287 3.088284 0.000000 10.494069 12.384870 9.041629 3.427492 3.426011 7.730934 9.448414 10.235153 7.665583 6.564459 6.614047 5.214263 5.293992 9.612955 10.761718 7.079268 4.138861 2.766660 2.199126 1.094843 2.182792 3.804900 8.883375 10.478006 10.159700 11.072468 8.651926 6.913692 4.513923 10.392624 8.722067 11.116618 10.144449 8.178675 6.872941 6.877104 4.654390 2.477703 0.000000 13.008095 14.401087 11.340649 3.873203 2.097340 9.977116 11.871765 12.431954 9.689409 8.432932 8.983474 7.240032 7.611587 12.057517 12.888640 8.578659 5.916989 4.698978 3.441951 2.188105 1.095774 3.296241 11.344086 12.896212 12.246862 13.324020 10.577481 9.382712 6.952660 12.783691 11.154279 13.317060 12.174650 9.665462 8.207298 8.212572 6.025266 4.822134 2.539992 0.000000 13.326713 12.574171 10.510968 2.090484 2.096678 9.116288 11.501098 11.185905 8.261610 6.852102 8.676154 6.272656 7.348277 11.900188 11.459477 6.254739 4.857489 4.543287 3.323503 3.805357 3.296154 1.095264 11.252098 12.438884 10.730919 12.192748 8.812907 9.487383 7.277898 12.393406 11.136086 12.131556 10.598245 7.158090 5.712060 5.722274 4.172112 5.465418 4.900154 4.180755 0.000000 C17H19Cl2N3 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 0 317.1079999999998 AuxInfo=1/0/N:16,17,13,18,11,20,14,15,21,7,8,9,22,10,12,19,6,1,2,5,4,3/E:(7,8)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2/rA:41ClClNN2N2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s19;s5s20;s4s5;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466946 0.0771383 0.0640216 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= 15931 NPrTT= 79123 LenC2= 12403 LenP2D= 38013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.46D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 247 247 247 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1742.01341565387 -1742.09296978682 -0.079554132951 -1742.24072067431 -0.147750887489 -1742.22478758585 0.015933088453 -1742.27700096022 -0.052213374372 -1742.28679369517 -0.009792734947 -1742.28692153364 -0.000127838465 -1742.28701109823 -0.000089564591 -1742.28701852945 -0.000007431221 -1742.28718760406 -0.000169074608 -1742.28719223456 -0.000004630503 -1742.28719114717 0.000001087387 -1742.28719253362 -0.000001386444 -1742.28719256996 -0.000000036339 -1742.28719257128 -0.000000001326 -1742.28719257141 -0.000000000129 -1742.28719257141 -0.000000000001 -1742.28719257146 -0.000000000052 -1742.28719257 18 1.735572112280e+03 -7.724753501758e+03 2.432426861706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.31D+03 4.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 4.75D+02 5.66D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.27D+00 1.19D-01. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.29D-03 7.08D-03. 87 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 6.11D-07 8.33D-05. 11 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.21D-11 6.88D-07. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.12D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.959 12.895 239.851 -4.248 -24.654 116.900 1015.159 43.997 453.742 -14.412 -72.731 192.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4720.500S 2018-02-14T17:02:23.000+01:00 -100.70204 -100.70179 -14.05598 -14.00290 -14.00187 -9.97344 -9.97325 -9.97087 -9.96883 -9.96860 -9.96120 -9.96066 -9.94907 -9.93145 -9.92254 -9.91963 -9.91919 -9.91788 -9.91456 -9.91427 -9.90968 -9.90002 -9.18064 -9.18039 -7.00638 -7.00613 -6.99284 -6.99259 -6.99257 -6.99232 -0.90204 -0.90147 -0.81386 -0.79586 -0.79079 -0.78023 -0.73997 -0.72293 -0.71462 -0.70405 -0.68540 -0.65055 -0.63389 -0.60811 -0.59732 -0.59260 -0.57823 -0.55917 -0.53465 -0.51371 -0.50018 -0.47922 -0.47098 -0.45277 -0.44434 -0.44260 -0.43480 -0.42584 -0.41866 -0.41652 -0.39961 -0.39080 -0.38435 -0.38037 -0.37842 -0.37683 -0.37220 -0.36726 -0.36244 -0.35773 -0.35301 -0.34908 -0.34160 -0.33835 -0.31862 -0.30809 -0.30347 -0.28459 -0.27064 -0.26973 -0.26675 -0.26652 -0.26407 -0.23895 -0.23472 -0.22909 -0.19645 -0.18161 -0.10097 -0.06399 -0.05246 -0.04639 -0.04106 -0.02955 0.01530 0.05289 0.05691 0.07360 0.07900 0.08047 0.08134 0.09216 0.09313 0.10262 0.10455 0.10631 0.11145 0.11698 0.12804 0.13549 0.14124 0.14458 0.14568 0.14790 0.15443 0.16054 0.16090 0.16416 0.17558 0.18138 0.18609 0.19561 0.20696 0.21023 0.21455 0.22182 0.23011 0.23633 0.24144 0.24446 0.25038 0.25516 0.25568 0.25972 0.26704 0.27709 0.27897 0.28402 0.29091 0.29653 0.30406 0.31056 0.31369 0.31917 0.32098 0.32399 0.33539 0.34194 0.34943 0.35143 0.35520 0.36103 0.36346 0.36891 0.37133 0.37742 0.38470 0.38722 0.39866 0.40135 0.40756 0.41130 0.41705 0.42618 0.42955 0.43448 0.44268 0.45247 0.46753 0.47800 0.48272 0.48836 0.49555 0.50410 0.52402 0.53150 0.54750 0.55407 0.56797 0.57805 0.57826 0.59896 0.60754 0.61911 0.62040 0.63003 0.64391 0.65350 0.67153 0.67463 0.67633 0.69377 0.69982 0.70232 0.71376 0.73019 0.73490 0.75318 0.79170 0.81063 0.81262 0.82631 0.85529 0.85811 0.86140 0.87899 0.89131 0.90441 0.91146 0.92060 0.94280 0.94633 0.96174 0.97408 0.99278 1.00207 1.00737 1.03105 1.04859 1.06985 1.07944 1.08223 1.09736 1.11798 1.12262 1.13067 1.13792 1.14413 1.16778 1.18240 1.19428 1.21430 1.22627 1.25858 1.27346 1.30201 1.35483 1.39710 1.42476 1.44131 1.44970 1.45944 1.48941 1.53974 5.89038 5.89174 5.89291 5.89606 5.91029 5.91123 8.64684 8.66107 22.28781 22.42390 22.46303 22.46560 22.47444 22.50472 22.54564 22.56298 22.58086 22.60105 22.61621 22.63283 22.67551 22.71193 22.75229 22.77717 22.80759 31.49429 31.52427 31.53086 217.52056 217.53676 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 Cl Cl 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 -0.052526 -0.052293 -0.172967 -0.075687 -0.003393 0.478072 -0.387946 -0.388243 -0.608249 0.311978 -0.406595 0.389551 -0.428116 -0.586500 -0.586625 -0.840070 -0.298633 -0.316855 0.232994 -0.292337 -0.292261 -0.395312 0.251908 0.250715 0.252992 0.251023 0.235861 0.235024 0.224317 0.269427 0.294431 0.269212 0.295556 0.231500 0.242734 0.243456 0.289949 0.214480 0.227637 0.245441 0.246350 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 Cl Cl N N N C C C C C C C C C C C C C C C C C -0.052526 -0.052293 -0.172967 -0.075687 -0.003393 0.478072 0.114677 0.115772 -0.372388 0.311978 -0.171571 0.389551 -0.203799 -0.022642 -0.021857 -0.122381 -0.008683 -0.102374 0.232994 -0.064700 -0.046820 -0.148962 0.00000 -1.41863813e+00 5.62147036e-01 -1.53074708e-01 5.37958549e+02 1.28946021e+01 2.39850935e+02 -4.24835436e+00 -2.46544806e+01 1.16899632e+02 -4.2733 0.0009 0.0013 0.0018 2.1504 4.1296 19.5772 24.3500 28.9662 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 19.5496 24.3157 28.9394 31.0250 43.5660 57.2675 62.2127 89.8682 113.6904 122.1843 154.4304 168.0378 191.7922 199.0575 208.3053 215.6981 223.5373 238.7423 248.4906 254.6192 327.2508 358.4391 381.3633 396.7932 425.6520 450.5912 473.9816 517.7516 535.1643 552.5866 561.8418 592.8364 615.4674 663.9706 671.7770 698.6860 706.5062 734.5357 778.4335 782.9421 787.9231 803.7766 808.8976 831.3614 856.3208 873.6557 887.8545 891.4739 939.5223 947.8990 949.7728 964.8193 980.5364 998.3841 1006.9970 1008.3441 1034.7571 1036.5366 1042.4068 1049.4328 1051.0646 1105.1730 1119.6850 1144.3447 1173.5117 1203.1433 1214.4066 1221.2016 1239.3303 1252.3510 1254.9398 1258.8907 1280.6999 1293.3641 1301.5635 1308.5662 1316.8397 1330.0418 1351.9591 1354.2267 1370.9722 1376.9523 1394.8220 1402.5450 1429.4265 1442.7568 1460.0540 1460.2707 1473.3055 1479.1497 1485.3598 1495.0021 1503.5471 1513.0185 1545.2591 1555.1233 1613.5816 1637.5890 2982.1037 3015.7550 3021.6331 3060.9261 3062.6432 3063.6656 3072.1056 3077.9101 3088.2648 3112.4899 3130.8712 3132.2720 3136.5672 3145.2320 3147.3527 3148.2268 3148.7338 3158.2644 3163.2176 6.5814 4.9547 11.5358 11.9580 4.3231 6.5188 5.6739 3.8345 2.8829 2.7484 6.2330 1.4081 2.6170 3.9367 3.3015 3.6128 3.1730 4.3687 4.2306 3.8844 3.6632 2.9868 3.3713 4.1811 3.5347 2.7387 5.2969 4.2089 3.1757 4.0620 4.5189 3.0048 6.4801 7.5977 7.0579 5.3546 4.7464 2.9254 3.8743 1.1515 1.2741 2.9227 1.5106 1.4651 1.5028 4.1723 4.8836 1.8810 9.2355 1.3974 1.3811 2.1884 1.4759 1.4210 1.1774 1.5387 3.8063 3.8199 1.5788 1.9950 1.7130 2.3938 1.4470 2.3819 1.5310 1.8209 1.8272 1.8505 3.0013 1.6826 1.3488 1.1878 1.4773 1.1936 1.6857 1.9238 1.3654 2.1562 1.2788 1.4020 1.7743 2.6759 1.9375 1.3644 1.9820 2.6246 1.1090 1.0940 1.0460 1.3867 1.2648 2.3850 1.1946 2.4279 5.6018 6.1725 5.5254 5.8143 1.0375 1.0602 1.0608 1.0974 1.0574 1.0578 1.1030 1.1039 1.0989 1.0916 1.0870 1.0882 1.0868 1.0934 1.1106 1.1092 1.0918 1.0983 1.0951 0.0015 0.0017 0.0057 0.0068 0.0048 0.0126 0.0129 0.0182 0.0220 0.0242 0.0876 0.0234 0.0567 0.0919 0.0844 0.0990 0.0934 0.1467 0.1539 0.1484 0.2311 0.2261 0.2889 0.3879 0.3773 0.3276 0.7011 0.6647 0.5359 0.7308 0.8404 0.6222 1.4462 1.9735 1.8766 1.5401 1.3959 0.9299 1.3832 0.4159 0.4660 1.1125 0.5824 0.5966 0.6493 1.8763 2.2682 0.8808 4.8031 0.7398 0.7340 1.2002 0.8361 0.8346 0.7034 0.9218 2.4012 2.4181 1.0108 1.2945 1.1150 1.7227 1.0688 1.8377 1.2422 1.5530 1.5877 1.6260 2.7160 1.5549 1.2516 1.1091 1.4277 1.1763 1.6825 1.9409 1.3950 2.2473 1.3771 1.5149 1.9648 2.9892 2.2209 1.5814 2.3860 3.2188 1.3929 1.3745 1.3377 1.7876 1.6441 3.1407 1.5911 3.2746 7.8810 8.7950 8.4761 9.1867 5.4363 5.6811 5.7063 6.0581 5.8437 5.8499 6.1333 6.1615 6.1748 6.2307 6.2781 6.2903 6.2995 6.3730 6.4817 6.4770 6.3774 6.4547 6.4559 0.0230 2.2841 1.0215 0.5864 0.4194 0.7173 0.7151 0.5746 0.9160 1.8991 0.1193 2.3799 0.5291 4.0780 0.5697 4.4450 2.7709 8.6886 3.2494 0.7963 9.7177 1.1131 3.5599 6.9454 1.5668 3.2123 6.5896 14.8816 14.9768 14.5544 3.1866 6.2673 22.8618 49.5131 46.1250 81.4453 19.3627 1.4153 0.1161 4.7725 12.9946 2.2610 20.8961 21.6464 29.4122 8.4651 3.7750 33.5894 43.0732 1.6275 0.5360 26.3808 0.4194 4.0763 38.6719 10.5978 0.3112 0.4667 5.1625 7.4575 0.6909 63.3627 40.9491 5.5646 76.4737 22.9101 40.3947 38.5584 23.6490 27.9135 11.2225 16.9163 160.3889 6.8222 15.1449 0.5990 143.4116 0.5894 37.0591 153.8301 33.6761 90.4239 120.2759 14.4941 80.9518 22.2272 18.3100 11.3397 13.8732 24.7113 39.7938 134.1070 8.9872 77.5261 934.3143 54.3438 778.6574 13.2772 17.9209 22.9287 31.0482 12.8144 12.2454 17.5954 9.1136 7.2201 20.5450 12.7870 3.4414 27.6654 6.2848 24.7122 20.3346 9.2494 41.8969 22.1970 26.8381 17 17 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 0.05 -0.01 0.01 -0.13 0.05 0.18 0.02 -0.03 -0.04 0.02 0.00 -0.07 0.02 0.08 0.12 0.02 -0.04 -0.09 0.01 -0.02 -0.02 0.02 0.00 0.04 0.02 -0.05 -0.14 0.02 -0.05 -0.16 0.01 -0.03 -0.09 0.02 -0.04 -0.13 0.01 -0.04 -0.10 0.06 -0.02 -0.02 -0.11 -0.01 0.07 0.02 -0.07 -0.22 0.02 -0.03 -0.11 0.01 0.01 0.01 0.01 0.03 0.04 0.00 0.08 0.19 0.01 0.10 0.23 0.03 0.03 -0.02 -0.01 -0.03 -0.04 0.00 -0.01 0.01 0.07 0.00 0.01 0.06 0.03 0.11 0.02 -0.06 -0.16 0.01 -0.03 -0.07 0.01 -0.03 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