Gaussian 09 GINC-KIMIK2027 CBGUSER 000231960 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:20,17,11,18,15,8,6,7,12,9,10,14,16,13,19,5,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,4.3,5.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s2;s13;s13;s14;s15;s16s17;s3s4s16;s3;s8;s8;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4487.inp" -scrdir="/scratch/" chk=000231960.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 000231960 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 9 10 12 13 19 20 19 6 7 8 9 23 24 10 25 26 11 21 22 27 28 29 30 12 31 32 33 34 14 15 16 35 17 36 18 19 18 37 38 39 40 41 1.4426 1.4417 1.4632 1.3732 1.381 1.4529 1.2094 1.5005 1.5013 1.5002 1.5368 1.1112 1.1114 1.5376 1.1107 1.111 1.5365 1.1113 1.1129 1.1038 1.1044 1.1045 1.1037 1.5259 1.1107 1.1111 1.1025 1.103 1.4117 1.4008 1.3937 1.0927 1.4002 1.085 1.4055 1.4897 1.3946 1.0906 1.0913 1.0947 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 9 12 19 6 6 7 5 5 5 9 9 23 5 5 5 10 10 25 5 5 5 11 11 21 1 1 1 6 6 27 1 1 1 7 7 29 8 8 8 12 12 31 2 2 2 11 11 33 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 3 3 3 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 13 20 7 8 8 9 23 24 23 24 24 10 25 26 25 26 26 11 21 22 21 22 22 6 27 28 27 28 28 7 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 19 19 18 37 37 17 38 38 4 16 16 39 40 41 40 41 41 112.1824 118.223 116.2289 109.7079 111.2327 110.5253 108.6271 112.9609 108.4148 109.7878 109.7299 107.2769 108.4983 108.4342 113.0308 109.6077 109.7051 107.5197 108.6978 113.2237 108.3476 110.4167 109.3453 106.7244 110.5118 102.4302 108.9869 112.2804 111.7635 110.4488 110.5507 109.0122 102.4692 111.6859 112.2448 110.4716 111.0378 111.0384 110.0921 109.4313 110.4374 104.6236 102.3275 108.8306 108.2728 112.9421 113.1569 110.8053 112.6031 125.7765 121.6204 118.3023 120.0879 121.6098 118.596 121.6269 119.7771 121.0232 117.6903 121.2865 120.9241 119.3273 119.7486 119.5341 119.6369 120.829 121.1391 110.3097 128.5513 102.4993 109.5896 109.5842 112.0937 112.1088 110.6462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 10 10 10 9 9 9 13 13 13 12 12 20 20 19 19 19 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 21 21 21 22 22 22 8 8 8 31 31 31 32 32 32 2 2 15 15 2 2 14 14 13 13 35 35 13 13 36 36 14 14 19 19 14 14 18 18 15 15 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 9 9 9 10 10 10 12 12 12 13 13 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 6 27 28 7 29 30 11 33 34 14 15 4 16 39 40 41 9 23 24 9 23 24 10 25 26 10 25 26 11 21 22 11 21 22 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 12 31 32 12 31 32 12 31 32 2 33 34 2 33 34 2 33 34 16 35 16 35 17 36 17 36 18 19 18 19 18 37 18 37 17 38 17 38 3 4 3 4 16 38 16 38 -58.6617 -178.4623 64.5255 58.7606 -64.3719 178.5597 -177.9922 -58.2506 62.2676 179.7741 -0.3541 -0.0106 179.9839 -179.8675 -60.6705 60.9205 -59.1259 62.9334 -178.3152 178.2765 -59.6642 59.0873 59.123 178.1037 -62.7858 -177.8609 -58.8801 60.2303 -76.433 46.6584 164.8367 161.4419 -75.4667 42.7116 58.0368 171.7183 -63.5236 -65.934 47.7474 172.5056 176.3982 -69.9204 54.8377 -58.1513 63.4154 -171.8836 -176.3903 -54.8236 69.8773 65.7681 -172.6652 -47.9642 -171.0265 66.9796 -48.407 64.2111 -57.7828 -173.1694 -52.9256 -174.9195 69.6939 -164.944 78.2308 -48.6782 -42.0187 -158.8439 74.2471 72.6365 -44.1887 -171.0977 179.8899 -0.1143 0.012 -179.9921 -179.8987 0.138 -0.0377 179.9991 0.0165 -179.9331 -179.9794 0.0711 0.0356 -179.9621 179.9996 0.0019 -0.0184 179.9376 179.9293 -0.1147 -178.1806 1.8133 1.87 -178.1361 -0.0083 -179.9637 179.9894 0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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= 10082 LenP2D= 31668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.19D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00290 0.00537 0.00620 0.00719 0.00821 0.00896 0.00991 0.01229 0.01725 0.01773 0.01944 0.02000 0.02010 0.02041 0.02075 0.02082 0.02098 0.02105 0.02127 0.02132 0.03087 0.03649 0.04272 0.04316 0.04848 0.04947 0.05072 0.05335 0.05442 0.05460 0.05632 0.05823 0.05977 0.06208 0.06270 0.08113 0.08621 0.08716 0.08892 0.09024 0.09338 0.10148 0.10634 0.10810 0.11050 0.11596 0.11707 0.11920 0.12834 0.13232 0.13304 0.15367 0.15475 0.15997 0.16000 0.16014 0.16026 0.16044 0.16086 0.16178 0.18772 0.21481 0.21845 0.22025 0.22543 0.23428 0.23512 0.23802 0.24618 0.24998 0.25013 0.25440 0.26837 0.27508 0.28171 0.28707 0.28966 0.29539 0.30920 0.31818 0.31998 0.32328 0.32450 0.32475 0.32486 0.32513 0.32558 0.32578 0.33159 0.33192 0.33241 0.33271 0.33300 0.33380 0.33408 0.33836 0.34276 0.34277 0.34396 0.34527 0.34672 0.34767 0.35544 0.36577 0.38001 0.38234 0.39162 0.41317 0.41832 0.44990 0.45577 0.46058 0.47328 0.49433 0.51165 0.92484 RFO step: Lambda=-2.22351062D-07. 1 2 3 0.00188831 0.00000804 0.00000000 0.00000119 0.00000053 0.00000053 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 A72 A73 A74 A75 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 D94 D95 D96 D97 D98 2.78201 2.78159 2.78594 2.64944 2.64649 2.79794 2.37315 2.80987 2.81107 2.80227 2.90546 2.11727 2.08742 2.90486 2.09190 2.11655 2.91662 2.12224 2.09482 2.08337 2.10009 2.10031 2.08364 2.89233 2.08839 2.08741 2.09838 2.09951 2.67177 2.68109 2.66931 2.06721 2.67447 2.06695 2.68649 2.82067 2.66044 2.07010 2.06421 2.07686 2.08455 2.08455 1.90841 2.06169 2.01137 1.91946 1.97568 1.94808 1.92192 1.94044 1.91196 1.90635 1.89740 1.88492 1.92219 1.89997 1.94728 1.90937 1.89978 1.88462 1.96932 1.94629 1.86979 1.91011 1.90087 1.86354 1.94395 1.84151 1.91427 1.93871 1.90953 1.91490 1.93855 1.91519 1.84266 1.91179 1.94003 1.91460 1.94484 1.93945 1.90494 1.88349 1.91482 1.87490 1.85910 1.91318 1.91338 1.94211 1.93880 1.89699 2.01198 2.17443 2.09677 2.09231 2.09566 2.09521 2.08307 2.11376 2.08635 2.10240 2.05064 2.13014 2.11318 2.07895 2.09106 2.07864 2.08706 2.11749 2.13593 1.95548 2.19178 1.82906 1.92512 1.92521 1.94078 1.94076 1.90234 -1.01365 -3.11905 1.10283 1.01705 -1.09936 3.12177 3.13331 -1.04681 1.03411 3.13486 -0.00876 -0.00054 3.14107 3.14049 -1.05233 1.05011 -0.99251 1.12281 -3.07841 3.09839 -1.06947 1.01249 0.99916 3.09248 -1.11260 -3.07611 -0.98279 1.09532 -1.17763 0.98053 3.01373 2.92869 -1.19633 0.83687 1.01093 3.05825 -1.10831 -1.12465 0.92267 3.03930 3.10566 -1.13021 0.98642 -1.02113 1.09727 -3.06730 -3.10875 -0.99035 1.12827 1.11883 -3.04595 -0.92733 -3.03039 1.15156 -0.91296 1.07477 -1.02647 -3.09099 -0.95655 -3.05779 1.16087 -3.08044 1.11839 -0.99771 -0.94660 -3.03095 1.13613 1.09109 -0.99327 -3.10936 3.13826 -0.00318 -0.00140 3.14035 -3.13819 0.00306 0.00128 -3.14065 0.00055 -3.14119 -3.14119 0.00026 -0.00033 3.14112 -3.14158 -0.00014 0.00039 -3.14142 -3.14105 0.00033 3.14021 -0.00137 -0.00154 3.14008 -0.00050 3.14131 3.14124 -0.00014 -0.00002 0.00000 -0.00004 -0.00007 0.00007 -0.00001 0.00007 0.00005 0.00005 0.00006 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00019 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00003 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0.00020 -0.00006 0.00005 -0.00018 -0.00005 0.00001 0.00025 0.00003 -0.00035 -0.00005 0.00013 0.00011 0.00014 0.00010 0.00026 -0.00008 0.00005 -0.00024 -0.00008 0.00007 -0.00008 0.00021 -0.00012 0.00000 -0.00006 -0.00008 0.00008 -0.00010 0.00002 -0.00010 0.00020 -0.00018 -0.00004 -0.00013 0.00003 0.00038 -0.00007 0.00011 -0.00011 0.00000 0.00003 -0.00012 0.00009 -0.00002 -0.00004 0.00006 0.00001 -0.00006 0.00005 0.00002 -0.00007 0.00005 -0.00003 -0.00004 0.00007 0.00002 -0.00001 -0.00001 0.00017 0.00007 0.00009 -0.00013 -0.00011 -0.00008 -0.00003 -0.00031 -0.00032 0.00022 0.00038 0.00038 -0.00308 -0.00317 -0.00336 0.00178 0.00245 -0.00001 -0.00010 -0.00048 -0.00050 -0.00049 0.00020 0.00012 0.00029 0.00083 0.00075 0.00092 -0.00006 -0.00013 0.00009 -0.00066 -0.00073 -0.00051 0.00066 0.00059 0.00054 0.00119 0.00112 0.00107 -0.00007 0.00034 0.00012 0.00011 0.00052 0.00030 -0.00007 0.00035 0.00012 -0.00023 -0.00037 -0.00053 -0.00022 -0.00036 -0.00052 -0.00049 -0.00063 -0.00079 0.00027 0.00025 0.00002 0.00060 0.00058 0.00035 0.00029 0.00027 0.00004 -0.00136 -0.00122 -0.00141 -0.00130 -0.00116 -0.00135 -0.00110 -0.00097 -0.00116 0.00070 0.00052 0.00006 -0.00012 -0.00060 -0.00047 0.00010 0.00024 -0.00019 -0.00013 0.00000 0.00006 -0.00014 -0.00001 -0.00028 -0.00014 0.00015 0.00006 0.00008 -0.00001 0.00023 0.00014 0.00030 0.00020 0.00002 0.00011 -0.00012 -0.00002 -0.00013 -0.00004 -0.00010 -0.00016 0.00007 -0.00002 -0.00007 0.00019 0.00025 0.00030 -0.00001 0.00006 -0.00007 -0.00012 -0.00005 0.00003 -0.00018 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 0.00005 -0.00003 0.00001 -0.00005 -0.00010 0.00002 -0.00002 0.00009 -0.00004 0.00017 0.00003 -0.00001 0.00002 0.00003 0.00004 0.00004 0.00000 -0.00051 -0.00001 -0.00002 -0.00027 -0.00037 0.00000 -0.00008 -0.00002 0.00002 -0.00008 0.00017 -0.00003 0.00000 -0.00015 -0.00001 0.00001 0.00019 0.00004 -0.00037 -0.00004 0.00010 0.00012 0.00016 0.00007 0.00022 -0.00003 0.00003 -0.00022 -0.00005 0.00003 -0.00006 0.00017 -0.00008 -0.00001 -0.00005 -0.00003 0.00008 -0.00001 0.00013 -0.00027 0.00010 -0.00015 0.00000 -0.00017 -0.00009 0.00042 -0.00002 0.00012 -0.00013 0.00001 0.00001 -0.00015 0.00014 -0.00003 -0.00005 0.00008 0.00001 -0.00007 0.00006 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00008 -0.00005 -0.00003 0.00017 0.00006 0.00009 -0.00014 -0.00011 -0.00006 -0.00004 -0.00025 -0.00030 0.00012 0.00024 0.00023 -0.00333 -0.00353 -0.00366 0.00228 0.00297 -0.00025 0.00014 -0.00053 -0.00056 -0.00054 0.00018 0.00015 0.00029 0.00089 0.00086 0.00101 -0.00009 -0.00013 0.00001 -0.00074 -0.00077 -0.00063 0.00154 0.00141 0.00138 0.00207 0.00194 0.00192 -0.00008 0.00026 0.00007 0.00001 0.00034 0.00015 -0.00015 0.00018 -0.00001 -0.00006 -0.00016 -0.00028 -0.00003 -0.00013 -0.00025 -0.00025 -0.00035 -0.00048 0.00040 0.00021 0.00004 0.00079 0.00059 0.00042 0.00046 0.00027 0.00010 -0.00252 -0.00238 -0.00258 -0.00236 -0.00222 -0.00242 -0.00231 -0.00217 -0.00237 0.00071 0.00054 0.00005 -0.00012 -0.00062 -0.00047 0.00010 0.00025 -0.00018 -0.00011 0.00000 0.00006 -0.00013 0.00001 -0.00028 -0.00015 0.00015 0.00007 0.00008 0.00000 -0.00011 0.00029 -0.00004 0.00036 0.00001 0.00009 -0.00013 -0.00005 2.78188 2.78155 2.78584 2.64927 2.64656 2.79792 2.37308 2.81005 2.81133 2.80257 2.90545 2.11733 2.08735 2.90474 2.09185 2.11658 2.91644 2.12225 2.09479 2.08336 2.10012 2.10030 2.08365 2.89234 2.08840 2.08742 2.09843 2.09947 2.67178 2.68104 2.66920 2.06723 2.67444 2.06704 2.68645 2.82084 2.66046 2.07009 2.06424 2.07689 2.08459 2.08459 1.90841 2.06118 2.01136 1.91944 1.97541 1.94770 1.92192 1.94036 1.91194 1.90636 1.89731 1.88509 1.92216 1.89997 1.94714 1.90936 1.89979 1.88481 1.96935 1.94592 1.86975 1.91021 1.90099 1.86370 1.94401 1.84173 1.91424 1.93875 1.90931 1.91484 1.93858 1.91514 1.84283 1.91172 1.94002 1.91454 1.94480 1.93953 1.90493 1.88362 1.91456 1.87500 1.85894 1.91319 1.91321 1.94203 1.93922 1.89696 2.01210 2.17430 2.09678 2.09232 2.09552 2.09535 2.08304 2.11371 2.08644 2.10241 2.05058 2.13020 2.11319 2.07891 2.09109 2.07863 2.08703 2.11753 2.13600 1.95543 2.19175 1.82923 1.92519 1.92530 1.94064 1.94065 1.90228 -1.01368 -3.11930 1.10253 1.01718 -1.09912 3.12200 3.12998 -1.05034 1.03045 3.13714 -0.00579 -0.00079 3.14121 3.13997 -1.05289 1.04957 -0.99234 1.12296 -3.07812 3.09928 -1.06861 1.01350 0.99907 3.09235 -1.11258 -3.07685 -0.98356 1.09469 -1.17609 0.98194 3.01511 2.93077 -1.19439 0.83879 1.01085 3.05850 -1.10824 -1.12464 0.92301 3.03945 3.10550 -1.13003 0.98641 -1.02119 1.09711 -3.06758 -3.10878 -0.99048 1.12802 1.11858 -3.04631 -0.92781 -3.02999 1.15177 -0.91292 1.07556 -1.02587 -3.09056 -0.95609 -3.05752 1.16098 -3.08296 1.11601 -1.00029 -0.94896 -3.03317 1.13372 1.08878 -0.99543 -3.11173 3.13898 -0.00264 -0.00134 3.14022 -3.13881 0.00259 0.00138 -3.14040 0.00037 -3.14130 -3.14119 0.00032 -0.00046 3.14112 3.14132 -0.00028 0.00054 -3.14135 -3.14097 0.00033 3.14010 -0.00107 -0.00157 3.14044 -0.00050 3.14140 3.14111 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000021 0.008715 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.003512e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 9 10 12 13 19 20 19 6 7 8 9 23 24 10 25 26 11 21 22 27 28 29 30 12 31 32 33 34 14 15 16 35 17 36 18 19 18 37 38 39 40 41 1.4722 1.472 1.4743 1.402 1.4005 1.4806 1.2558 1.4869 1.4876 1.4829 1.5375 1.1204 1.1046 1.5372 1.107 1.12 1.5434 1.123 1.1085 1.1025 1.1113 1.1114 1.1026 1.5306 1.1051 1.1046 1.1104 1.111 1.4138 1.4188 1.4125 1.0939 1.4153 1.0938 1.4216 1.4926 1.4078 1.0954 1.0923 1.099 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 A72 A73 A74 A75 9 12 19 6 6 7 5 5 5 9 9 23 5 5 5 10 10 25 5 5 5 11 11 21 1 1 1 6 6 27 1 1 1 7 7 29 8 8 8 12 12 31 2 2 2 11 11 33 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 3 3 3 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 13 20 7 8 8 9 23 24 23 24 24 10 25 26 25 26 26 11 21 22 21 22 22 6 27 28 27 28 28 7 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 19 19 18 37 37 17 38 38 4 16 16 39 40 41 40 41 41 109.3439 118.1263 115.2431 109.9771 113.198 111.6165 110.1179 111.1792 109.547 109.2256 108.7128 107.9981 110.1332 108.8605 111.5711 109.3989 108.8494 107.9807 112.8335 111.5143 107.1311 109.4414 108.9116 106.773 111.3798 105.511 109.6795 111.08 109.408 109.7155 111.0707 109.7325 105.5768 109.5375 111.1556 109.6983 111.4309 111.1226 109.1448 107.9161 109.7113 107.4236 106.5185 109.6174 109.6286 111.2748 111.0848 108.6894 115.2781 124.5858 120.136 119.8806 120.0727 120.0467 119.3512 121.1096 119.5393 120.4588 117.4931 122.048 121.076 119.1151 119.8089 119.0974 119.5797 121.323 122.3796 112.0408 125.5795 104.7977 110.3015 110.3064 111.1984 111.1974 108.9959 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 10 10 10 9 9 9 13 13 13 12 12 20 20 19 19 19 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 21 21 21 22 22 22 8 8 8 31 31 31 32 32 32 2 2 15 15 2 2 14 14 13 13 35 35 13 13 36 36 14 14 19 19 14 14 18 18 15 15 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 9 9 9 10 10 10 12 12 12 13 13 19 19 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 6 27 28 7 29 30 11 33 34 14 15 4 16 39 40 41 9 23 24 9 23 24 10 25 26 10 25 26 11 21 22 11 21 22 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 12 31 32 12 31 32 12 31 32 2 33 34 2 33 34 2 33 34 16 35 16 35 17 36 17 36 18 19 18 19 18 37 18 37 17 38 17 38 3 4 3 4 16 38 16 -58.0776 -178.7082 63.1876 58.2728 -62.9884 178.8642 179.5254 -59.978 59.2501 179.6143 -0.502 -0.031 179.9701 179.937 -60.2942 60.1668 -56.8668 64.3324 -176.3797 177.5246 -61.2763 58.0116 57.2477 177.1859 -63.7471 -176.248 -56.3097 62.7572 -67.4733 56.1801 172.6738 167.8018 -68.5448 47.9489 57.922 175.2246 -63.5014 -64.4376 52.865 174.139 177.9409 -64.7565 56.5175 -58.5066 62.869 -175.7431 -178.1185 -56.7429 64.6451 64.1042 -174.5203 -53.1323 -173.6286 65.9793 -52.309 61.5798 -58.8123 -177.1006 -54.8064 -175.1985 66.5132 -176.4963 64.0791 -57.1644 -54.2363 -173.6609 65.0956 62.5146 -56.91 -178.1535 179.8093 -0.1821 -0.08 179.9285 -179.8048 0.1753 0.0736 -179.9462 0.0317 -179.9767 -179.9768 0.0148 -0.0191 179.9727 180.0005 -0.0078 0.0224 -179.9899 -179.9688 0.0189 179.9206 -0.0782 -0.088 179.9132 -0.0287 179.9839 179.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:20,17,11,18,15,8,6,7,12,9,10,14,16,13,19,5,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,4.3,5.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s2;s13;s13;s14;s15;s16s17;s3s4s16;s3;s8;s8;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.472685 0.000000 13.262778 5.933424 0.000000 11.864552 5.068547 2.257749 0.000000 2.858582 4.791967 10.700575 9.530106 0.000000 2.448775 5.194168 10.908959 9.544827 1.500498 0.000000 2.449318 6.091741 12.024653 10.959778 1.501265 2.454504 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6.404184 5.313629 7.572243 6.682123 7.700384 8.869717 11.279075 1.791253 0.000000 2.777727 5.666119 11.499190 10.256783 2.161023 1.120410 2.745966 2.776745 2.180306 3.313514 3.536297 4.756167 6.923444 7.895335 7.471801 9.197576 8.840237 9.628043 10.269062 12.653959 2.565918 3.730245 0.000000 3.426144 4.708979 10.465362 8.988064 2.128423 1.104617 3.396295 2.719337 2.161910 3.853085 2.721270 4.151125 6.072166 6.845275 6.907039 8.224248 8.276517 8.869245 9.154408 11.524048 3.059061 3.744254 1.800088 0.000000 3.430488 6.266278 12.209248 11.255795 2.122002 3.393082 1.106987 2.667577 3.854742 2.172264 4.035285 4.977654 7.402216 8.606920 7.612271 9.823693 8.971966 9.994521 11.073992 13.491918 3.151808 2.301033 3.758894 4.228387 0.000000 2.763110 6.541392 12.524960 11.559608 2.166193 2.746881 1.120027 2.766211 3.302019 2.174830 4.251190 5.239264 7.693808 8.904940 7.902137 10.130665 9.268580 10.301260 11.383903 13.809601 2.657262 2.952711 2.581076 3.766027 1.801488 0.000000 2.061750 7.250598 12.954852 11.373666 3.442440 2.190590 3.846037 4.656592 1.102469 3.330252 5.147177 6.606085 8.615197 9.367164 9.410367 10.749473 10.788382 11.407482 11.626586 13.960690 4.856957 5.509890 2.483366 2.543954 4.887214 4.087010 0.000000 2.122320 6.683409 12.460606 10.853808 2.754977 2.175892 3.278500 4.121046 1.111320 2.675873 4.525006 6.053235 8.083781 8.832042 8.918501 10.237783 10.313423 10.919927 11.115632 13.469369 4.721277 4.769774 3.098867 2.469049 4.073908 3.992102 1.810279 0.000000 2.122884 7.393149 13.355625 12.024469 2.752138 3.277351 2.177368 4.103843 2.674973 1.111434 5.066135 6.408886 8.708446 9.690625 9.250532 11.031254 10.650670 11.475589 12.092683 14.497205 4.761592 4.204935 3.997696 4.064755 2.484052 3.096325 3.662854 2.465772 0.000000 2.062534 8.326312 14.371002 13.196854 3.443984 3.852960 2.191369 4.637496 3.331037 1.102616 5.934252 7.149862 9.582781 10.695102 9.937066 11.993132 11.328249 12.289767 13.158169 15.588713 4.928862 4.686919 4.103685 4.888119 2.555574 2.479749 4.112271 3.663006 1.810301 0.000000 5.279617 2.570770 8.421224 7.142571 2.849443 2.841660 4.264697 2.198348 4.215692 5.266080 1.105128 2.145827 3.911094 4.767544 4.759388 6.122196 6.116457 6.706569 7.155025 9.562476 2.532758 3.100215 3.196334 2.169923 4.707069 4.582767 4.707656 4.370563 5.412346 6.262806 0.000000 5.400487 2.667473 8.533569 7.267748 2.714551 3.388312 4.038290 2.172672 4.490237 4.988802 1.104607 2.168688 4.000636 4.878214 4.820369 6.228171 6.183821 6.794777 7.271912 9.681042 3.100605 2.538983 4.113171 2.964173 4.131449 4.701721 5.263812 4.295567 4.823837 5.983336 1.781158 0.000000 7.085032 2.122658 7.473339 6.888360 4.175109 5.106875 5.085670 2.841133 6.457196 6.438339 2.192932 1.110414 2.760212 4.072454 2.861129 5.108977 4.213413 5.175223 6.460536 8.824790 3.233140 2.577695 5.422728 4.898448 4.841209 5.413460 7.248245 6.505612 6.482655 7.220225 3.083457 2.508959 0.000000 6.921861 2.123251 7.470302 6.893680 4.199083 4.709059 5.176687 2.782885 6.221177 6.576852 2.190987 1.111011 2.755515 4.073430 2.844845 5.105920 4.197831 5.165345 6.460953 8.824186 2.579707 3.047264 4.692946 4.440361 5.248931 5.200562 6.811888 6.524566 6.869955 7.363027 2.533003 3.100593 1.804994 0.000000 9.780788 2.580741 4.050817 2.563089 7.227944 7.401341 8.602496 6.280565 8.600886 9.636790 4.780709 4.052332 2.178450 1.093921 3.446268 2.176994 3.916245 3.450573 2.676040 5.033388 6.603976 6.627585 7.780644 6.541577 8.713536 9.004137 8.998757 8.446567 9.522482 10.645549 4.620737 4.744472 4.520826 4.527885 0.000000 9.087910 2.788267 6.111381 6.206776 6.248513 6.965188 7.099001 4.793897 8.438387 8.546184 4.121702 2.600205 2.193825 3.452304 1.093785 3.923541 2.173875 3.441414 5.415458 7.572255 4.717818 4.627030 7.015767 6.672730 6.893608 7.169222 9.095010 8.623275 8.727962 9.266854 4.623036 4.655818 2.372019 2.347292 4.359278 0.000000 11.564009 4.659438 4.830742 5.849857 8.725233 9.386112 9.580806 7.277715 10.866197 11.030772 6.498987 4.971629 3.435314 3.917751 2.170642 3.434726 1.095449 2.171481 4.716357 6.285695 7.161820 7.088275 9.404730 9.004623 9.334306 9.623327 11.473973 11.023863 11.186779 11.740836 6.879108 6.932193 4.736192 4.716682 5.011672 2.487538 0.000000 12.904155 5.328109 2.414852 4.025499 10.089064 10.563369 11.173215 8.752882 11.981176 12.512268 7.627832 6.230445 3.929798 3.444425 3.453391 2.178843 2.184981 1.092335 2.770865 3.813486 8.768484 8.735965 10.689478 9.951680 11.029593 11.339433 12.487463 12.011375 12.551406 13.350194 7.790718 7.878878 6.205609 6.194937 4.345466 4.349064 2.520322 0.000000 15.687986 8.102426 2.057003 3.786053 13.023698 13.273394 14.293940 11.872287 14.546837 15.467688 10.505747 9.368196 6.902190 5.732320 7.032496 4.456209 6.025190 4.643818 3.314875 1.099027 12.007407 12.014353 13.507058 12.446804 14.258772 14.579616 14.908647 14.427112 15.375689 16.419471 10.437420 10.552380 9.510533 9.507240 5.981211 8.068721 6.483059 3.963383 0.000000 14.856825 7.449950 2.131281 2.701618 12.259520 12.498050 13.583942 11.235858 13.663136 14.645583 9.787324 8.816799 6.428296 5.117674 6.868151 4.106756 6.137898 4.757244 2.725900 1.103097 11.519536 11.401186 12.861433 11.621575 13.558671 13.989527 14.032715 13.425910 14.446851 15.637604 9.712599 9.669235 8.969105 9.149478 5.098317 7.946608 6.819772 4.425831 1.816986 0.000000 14.772565 7.447418 2.131344 2.699577 12.262654 12.334353 13.614615 11.218893 13.544516 14.701022 9.782766 8.816394 6.427404 5.116489 6.868590 4.106578 6.139289 4.758547 2.725048 1.103099 11.353362 11.515307 12.566689 11.428101 13.706770 13.906761 13.802988 13.424491 14.617073 15.699015 9.546706 9.832603 9.149605 8.972211 5.096219 7.947235 6.821893 4.428082 1.816977 1.796052 0.000000 1.1220711 0.0791027 0.0747873 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= 222 222 222 222 222 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 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= 9977 LenP2D= 31314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.59D-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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.271321278754 -938.381057868068 -0.109736589314 -938.482395369937 -0.101337501870 -937.780123684459 0.702271685479 -938.523291974744 -0.743168290285 -938.590800190302 -0.067508215558 -938.593619279716 -0.002819089414 -938.594179880638 -0.000560600922 -938.594210955491 -0.000031074853 -938.594219374135 -0.000008418644 -938.594515212967 -0.000295838832 -938.594515397871 -0.000000184903 -938.594515422612 -0.000000024741 -938.594515617061 -0.000000194449 -938.594515639823 -0.000000022762 -938.594515640489 -0.000000000666 -938.594515640576 -0.000000000087 -938.594515640583 -0.000000000007 -938.594515641 18 9.348444509002e+02 -5.091913481851e+03 1.768331564976e+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. 2.16444016e-01 -1.44164210e+00 -8.63447209e-02 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 8 8 8 8 7 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 -0.016133476 0.002314731 0.010598023 -0.007984363 0.003231776 -0.000980822 0.004754777 -0.018771959 -0.001434784 -0.019128750 0.067671796 0.005004197 -0.003411073 -0.014753932 0.011558171 0.007266573 0.007739869 -0.009906047 0.002090607 0.004648472 -0.011077000 -0.003485190 0.010144789 -0.013349539 0.001151282 0.004229378 0.009433709 -0.006465517 -0.008698140 0.000611165 -0.003803749 -0.001845370 -0.000911184 0.001499130 0.015631915 0.001498964 0.005740443 0.014436936 0.000894622 -0.003287744 -0.002851627 -0.000161115 -0.004311653 -0.004053259 -0.000385293 0.006782996 0.012652527 0.000965227 0.004670820 -0.008749329 -0.000295250 0.011487601 -0.007872109 -0.000229655 0.007045174 -0.057090849 -0.004284598 0.004454509 -0.003842963 -0.000305203 -0.001661303 -0.000340261 0.004511206 -0.001346526 0.003167641 0.000804373 -0.002158770 -0.004127286 0.001857906 -0.003941359 -0.000876194 -0.000328902 0.000189630 0.001775957 0.001386342 -0.000363551 -0.000167890 0.004499288 0.006857783 0.003083315 -0.000279499 0.005579134 0.002587438 -0.002118434 0.002832150 -0.001969709 -0.005489268 0.002203778 -0.004234380 -0.005808590 0.002037882 -0.006210315 0.000699754 -0.000853235 -0.005426211 0.002090146 -0.003131232 -0.004394621 -0.002088908 -0.003456794 -0.004822623 0.002118486 0.000103682 0.000290239 0.000041786 -0.004663071 -0.003872661 -0.000238669 0.000862688 -0.003170256 -0.000128814 0.000276767 0.000466980 0.000031541 0.006353220 0.003256820 0.000280902 0.002658714 0.005628451 -0.002638757 0.002688016 0.005182912 0.003554523 0.067671796 0.009922637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.607938276779 -938.608044322423 -0.000106045644 -938.608043189929 0.000001132495 -938.608341483682 -0.000298293753 -938.608340430470 0.000001053212 -938.608341907730 -0.000001477260 -938.608341924653 -0.000000016923 -938.608341947541 -0.000000022888 -938.608341948735 -0.000000001193 -938.608341948766 -0.000000000032 -938.608341948775 -0.000000000008 -938.608341949 11 9.340890257896e+02 -5.057051109415e+03 1.751308930833e+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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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.13243 0.85935 0.95018 0.90141 1.11862 1.13415 1.14790 0.35427 0.31103 0.33637 1.13234 0.85934 0.94501 0.90971 0.95962 1.15963 1.30960 0.15967 0.36712 0.46274 1.13240 0.85929 0.95076 0.89517 0.97507 1.17857 1.26112 0.16212 0.39532 0.47786 1.13253 0.85916 0.97528 0.85965 1.30181 1.05412 1.01919 0.45332 0.21453 0.38409 1.15943 0.83085 0.83208 0.76143 0.89673 0.99600 1.10951 0.06442 0.16860 0.26597 1.17432 0.81420 0.73315 0.61341 0.91639 0.88013 0.84294 0.10863 0.12108 0.13215 1.17433 0.81419 0.73370 0.60678 0.82787 0.86842 0.93782 0.04929 0.12726 0.20648 1.17435 0.81421 0.73121 0.62529 0.81854 0.86952 0.93688 0.02808 0.12448 0.20548 1.17441 0.81415 0.74402 0.61781 0.77447 0.85148 0.96107 0.06893 0.12241 0.19763 1.17441 0.81414 0.74400 0.61565 0.92543 0.85365 0.80766 0.15177 0.11820 0.11401 1.17425 0.81415 0.72409 0.62653 0.84708 0.88572 0.94354 0.05481 0.13136 0.22647 1.17441 0.81414 0.74348 0.63464 0.77014 0.85046 0.96172 0.04286 0.11826 0.19177 1.17445 0.81401 0.77725 0.28960 0.79311 0.93538 0.80675 -0.07720 -0.10004 0.19968 1.17433 0.81396 0.74786 0.60064 0.90713 0.95705 0.76304 0.11094 0.21058 0.22080 1.17433 0.81414 0.74958 0.53288 0.93599 0.90680 0.78805 0.07529 0.09926 0.27898 1.17435 0.81393 0.75566 0.44736 0.90303 0.91123 0.79514 -0.11976 -0.18062 0.24020 1.17441 0.81410 0.75355 0.53481 0.90955 0.94340 0.75246 -0.04916 0.13026 0.24474 1.17437 0.81405 0.75112 0.56512 0.95432 0.90406 0.75689 0.16274 0.03938 0.23224 1.17462 0.81383 0.80435 0.25175 0.83221 0.88375 0.73079 0.06612 0.08721 0.17762 1.17437 0.81432 0.75166 0.67073 0.78238 0.86696 0.97902 0.12143 0.13556 0.20518 0.51046 0.31591 0.51566 0.28324 0.50892 0.30262 0.51536 0.27047 0.51386 0.27614 0.50928 0.30032 0.51571 0.26849 0.51194 0.29364 0.51197 0.29404 0.51580 0.27002 0.51301 0.26243 0.50954 0.25473 0.51429 0.27902 0.51400 0.28323 0.50600 0.20336 0.51652 0.23103 0.51563 0.25718 0.51186 0.21664 0.51325 0.25568 0.50969 0.24767 0.50968 0.24772 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 O O O O N 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 -0.245707 -0.264769 -0.287672 -0.253677 -0.085019 -0.336390 -0.346149 -0.328037 -0.326371 -0.318916 -0.428001 -0.301875 0.386997 -0.506333 -0.355303 0.259482 -0.208107 -0.354295 0.177744 -0.501601 0.173630 0.201092 0.188456 0.214167 0.210001 0.190407 0.215794 0.194420 0.193991 0.214188 0.224555 0.235731 0.206695 0.202764 0.290643 0.252456 0.227190 0.271505 0.231073 0.242639 0.242600 0.00000 2.97562251e-01 -1.42731302e+00 -8.56847212e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7563 -3.6279 -0.2178 3.7123 -119.1724 -115.8362 -120.1981 2.9267 5.0959 2.5692 -0.7702 2.5660 -1.7959 2.9267 5.0959 2.5692 452.1584 -24.5353 24.3887 -10.4876 -34.9662 -40.7028 -0.3868 8.1803 9.2047 -8.9953 -15904.7074 -1180.8491 -271.9612 741.1349 491.0469 -176.0036 -52.3481 39.4327 -61.4423 -2826.7467 -2716.0937 -243.2316 26.8607 4.6580 16.9411 0 -938.6083419 8.4E-9 3.29E-5 -0.5725911,1.907787,-1.3351959,2.1759188,3.7886867,1.9101741 C01 [X(C15H21N1O4)] 0.2975623 -1.427313 -0.0856847 @ 0.000015816 0.000019309 -0.000003740 0.000002519 0.000043259 -0.000107168 0.000068110 -0.000035548 -0.000005192 -0.000007769 0.000065904 0.000012160 -0.000014099 0.000040723 -0.000042850 0.000049880 0.000082729 0.000034353 -0.000053120 -0.000069811 -0.000063110 0.000136363 -0.000041951 -0.000026157 -0.000051266 -0.000049552 0.000053246 0.000012850 -0.000003946 0.000057362 -0.000018520 0.000062007 0.000005475 0.000012401 -0.000040230 0.000061532 -0.000045605 0.000008114 0.000080966 0.000041182 -0.000051738 0.000015979 0.000035949 0.000005220 -0.000026173 -0.000038010 -0.000022298 -0.000012436 -0.000029511 0.000017958 -0.000010919 -0.000008016 0.000022330 -0.000001404 -0.000048902 -0.000026366 -0.000015183 -0.000047071 -0.000032383 0.000005024 -0.000030728 0.000004682 0.000011271 -0.000007136 0.000009512 -0.000003416 -0.000013568 -0.000038249 0.000016445 -0.000028914 -0.000002016 -0.000007283 -0.000016554 0.000031128 0.000004054 0.000004548 0.000013011 0.000031127 0.000021113 0.000013286 -0.000003435 0.000011366 0.000004243 -0.000004686 0.000008108 0.000009510 0.000002153 0.000007375 -0.000000412 -0.000021379 0.000004137 -0.000013211 0.000020811 -0.000011081 -0.000017704 -0.000002410 0.000003307 -0.000007535 -0.000009925 0.000040783 -0.000019577 -0.000018557 -0.000010251 0.000008318 0.000005333 -0.000033296 -0.000016958 -0.000009831 -0.000013311 0.000002261 -0.000011485 0.000013014 0.000003939 -0.000008175 0.000018206 0.000003465 -0.000001614 0.000010455 0.000009786 -0.000007256 0.000009245 0.000008793 0.000006495 258.16479999999984 AuxInfo=1/0/N:20,17,11,18,15,8,6,7,12,9,10,14,16,13,19,5,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,4.3,5.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s2;s13;s13;s14;s15;s16s17;s3s4s16;s3;s8;s8;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231960 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,17,11,18,15,8,6,7,12,9,10,14,16,13,19,5,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,4.3,5.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s2;s13;s13;s14;s15;s16s17;s3s4s16;s3;s8;s8;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5122.inp" -scrdir="/scratch/" chk=000231960-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 000231960 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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| 0.000386 0.000084 0.076644 0.027047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.787631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.0448425633 242 564 242 75 75 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 0 258.16479999999984 AuxInfo=1/0/N:20,17,11,18,15,8,6,7,12,9,10,14,16,13,19,5,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,4.3,5.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s2;s13;s13;s14;s15;s16s17;s3s4s16;s3;s8;s8;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.676413 0.000000 13.667826 6.053360 0.000000 12.284857 5.085721 2.328534 0.000000 2.912234 4.929161 10.979610 9.784674 0.000000 2.486266 5.338828 11.261285 9.900874 1.486918 0.000000 2.481233 6.201643 12.240026 11.164578 1.487557 2.436206 0.000000 4.309880 3.799202 9.816393 8.836643 1.482897 2.479316 2.457046 0.000000 1.472175 6.690300 12.557364 11.052198 2.479415 1.537505 2.864048 3.825343 0.000000 1.471952 7.385239 13.426963 12.178438 2.479899 2.868353 1.537183 3.810914 2.401980 0.000000 5.307274 2.408140 8.459652 7.343418 2.521385 3.085028 3.833722 1.543407 4.445987 4.985621 0.000000 6.713946 1.474255 7.311348 6.531094 3.865245 4.507535 4.976325 2.539871 5.933558 6.290385 1.530554 0.000000 9.021186 1.402022 4.845834 4.297841 6.233114 6.683545 7.425363 4.990833 8.069359 8.682854 3.730606 2.467361 0.000000 9.983839 2.378547 3.693041 2.884711 7.291432 7.599964 8.578626 6.172948 8.905451 9.739741 4.774496 3.734058 1.413841 0.000000 9.598835 2.497362 5.047699 5.131371 6.753043 7.354855 7.756003 5.360060 8.808254 9.139293 4.405075 2.905385 1.418772 2.454795 0.000000 11.344303 3.686550 2.399614 2.446691 8.614086 8.957456 9.851295 7.422974 10.292184 11.065369 6.093654 4.912047 2.446239 1.412535 2.829859 0.000000 11.010708 3.762995 4.181796 4.884212 8.167486 8.753026 9.149832 6.767287 10.210178 10.545594 5.811113 4.319650 2.446287 2.822327 1.415267 2.439186 0.000000 11.820284 4.236533 2.774103 3.717947 9.008896 9.479978 10.114448 7.687473 10.892270 11.438666 6.539464 5.157048 2.837554 2.460118 2.458034 1.421631 1.407843 0.000000 12.386069 4.859042 1.400463 1.255819 9.748277 9.983315 11.055645 8.655995 11.240131 12.186366 7.240792 6.207290 3.791532 2.483920 4.321676 1.492633 3.824494 2.549696 0.000000 14.793915 7.291402 1.480606 2.718726 12.179060 12.383389 13.488542 11.086492 13.617480 14.612653 9.673869 8.622061 6.178790 4.914024 6.498615 3.759255 5.662257 4.254469 2.433526 0.000000 4.561617 4.110053 9.960607 9.116848 2.163723 2.742747 2.813216 1.123043 4.180458 4.228096 2.190245 2.801411 5.167336 6.402846 5.373178 7.578800 6.737965 7.731761 8.858733 11.264705 0.000000 4.826298 4.099343 9.963163 9.146055 2.096720 3.405693 2.574820 1.108530 4.575058 4.002949 2.172553 2.732845 5.143293 6.404184 5.313629 7.572243 6.682123 7.700384 8.869717 11.279075 1.791253 0.000000 2.777727 5.666119 11.499189 10.256783 2.161023 1.120410 2.745966 2.776745 2.180306 3.313514 3.536296 4.756167 6.923444 7.895335 7.471801 9.197575 8.840237 9.628043 10.269062 12.653959 2.565918 3.730245 0.000000 3.426144 4.708979 10.465361 8.988064 2.128423 1.104618 3.396296 2.719337 2.161910 3.853085 2.721270 4.151125 6.072166 6.845274 6.907039 8.224247 8.276517 8.869245 9.154408 11.524048 3.059061 3.744255 1.800088 0.000000 3.430487 6.266278 12.209248 11.255795 2.122002 3.393082 1.106986 2.667576 3.854741 2.172264 4.035286 4.977654 7.402217 8.606920 7.612271 9.823693 8.971966 9.994522 11.073993 13.491918 3.151808 2.301033 3.758894 4.228388 0.000000 2.763110 6.541391 12.524959 11.559608 2.166193 2.746880 1.120028 2.766210 3.302019 2.174830 4.251189 5.239264 7.693807 8.904939 7.902137 10.130665 9.268580 10.301260 11.383903 13.809601 2.657262 2.952710 2.581075 3.766027 1.801487 0.000000 2.061750 7.250598 12.954852 11.373666 3.442440 2.190590 3.846037 4.656592 1.102470 3.330252 5.147177 6.606085 8.615197 9.367164 9.410367 10.749473 10.788382 11.407483 11.626587 13.960690 4.856957 5.509890 2.483366 2.543954 4.887214 4.087010 0.000000 2.122319 6.683409 12.460606 10.853809 2.754976 2.175892 3.278499 4.121046 1.111319 2.675873 4.525006 6.053236 8.083782 8.832043 8.918500 10.237783 10.313423 10.919928 11.115632 13.469369 4.721277 4.769774 3.098867 2.469049 4.073907 3.992102 1.810278 0.000000 2.122884 7.393150 13.355625 12.024469 2.752138 3.277350 2.177367 4.103842 2.674973 1.111434 5.066135 6.408886 8.708446 9.690624 9.250531 11.031254 10.650671 11.475589 12.092683 14.497205 4.761592 4.204935 3.997696 4.064756 2.484052 3.096325 3.662855 2.465772 0.000000 2.062535 8.326312 14.371002 13.196854 3.443985 3.852960 2.191369 4.637496 3.331038 1.102617 5.934253 7.149863 9.582782 10.695102 9.937066 11.993132 11.328250 12.289768 13.158169 15.588714 4.928862 4.686919 4.103686 4.888119 2.555573 2.479749 4.112272 3.663006 1.810301 0.000000 5.279617 2.570770 8.421223 7.142571 2.849443 2.841661 4.264698 2.198348 4.215692 5.266080 1.105128 2.145827 3.911094 4.767544 4.759388 6.122196 6.116457 6.706569 7.155025 9.562476 2.532758 3.100216 3.196334 2.169923 4.707069 4.582767 4.707656 4.370563 5.412346 6.262806 0.000000 5.400486 2.667474 8.533569 7.267749 2.714550 3.388312 4.038289 2.172671 4.490236 4.988801 1.104607 2.168688 4.000637 4.878214 4.820369 6.228171 6.183821 6.794777 7.271913 9.681043 3.100604 2.538982 4.113170 2.964173 4.131448 4.701720 5.263812 4.295567 4.823837 5.983336 1.781158 0.000000 7.085032 2.122657 7.473338 6.888360 4.175109 5.106875 5.085671 2.841133 6.457195 6.438339 2.192932 1.110414 2.760212 4.072454 2.861129 5.108976 4.213413 5.175223 6.460537 8.824790 3.233140 2.577696 5.422728 4.898448 4.841209 5.413459 7.248245 6.505612 6.482655 7.220225 3.083457 2.508958 0.000000 6.921862 2.123252 7.470302 6.893680 4.199084 4.709060 5.176687 2.782886 6.221177 6.576852 2.190988 1.111012 2.755515 4.073430 2.844845 5.105919 4.197831 5.165345 6.460954 8.824187 2.579707 3.047265 4.692945 4.440361 5.248931 5.200562 6.811888 6.524567 6.869956 7.363028 2.533004 3.100593 1.804994 0.000000 9.780788 2.580741 4.050816 2.563089 7.227944 7.401342 8.602496 6.280565 8.600886 9.636790 4.780709 4.052332 2.178449 1.093922 3.446268 2.176994 3.916246 3.450573 2.676040 5.033388 6.603976 6.627585 7.780644 6.541577 8.713536 9.004137 8.998757 8.446567 9.522482 10.645550 4.620737 4.744473 4.520826 4.527886 0.000000 9.087910 2.788267 6.111381 6.206776 6.248512 6.965188 7.099001 4.793897 8.438386 8.546183 4.121702 2.600204 2.193825 3.452304 1.093785 3.923541 2.173875 3.441414 5.415459 7.572255 4.717817 4.627029 7.015767 6.672729 6.893608 7.169221 9.095010 8.623275 8.727962 9.266854 4.623036 4.655818 2.372018 2.347291 4.359278 0.000000 11.564009 4.659438 4.830741 5.849858 8.725232 9.386112 9.580806 7.277715 10.866197 11.030771 6.498987 4.971628 3.435314 3.917751 2.170642 3.434726 1.095449 2.171481 4.716358 6.285696 7.161820 7.088275 9.404730 9.004623 9.334306 9.623327 11.473973 11.023863 11.186778 11.740836 6.879108 6.932193 4.736192 4.716681 5.011672 2.487538 0.000000 12.904155 5.328109 2.414851 4.025499 10.089064 10.563370 11.173215 8.752883 11.981175 12.512267 7.627832 6.230444 3.929798 3.444425 3.453391 2.178843 2.184981 1.092335 2.770864 3.813486 8.768484 8.735965 10.689477 9.951680 11.029593 11.339433 12.487463 12.011375 12.551406 13.350194 7.790718 7.878878 6.205609 6.194936 4.345465 4.349064 2.520323 0.000000 15.687986 8.102425 2.057003 3.786053 13.023697 13.273394 14.293939 11.872287 14.546836 15.467687 10.505746 9.368195 6.902189 5.732320 7.032495 4.456209 6.025189 4.643817 3.314874 1.099026 12.007406 12.014352 13.507057 12.446803 14.258772 14.579615 14.908646 14.427112 15.375689 16.419471 10.437419 10.552380 9.510532 9.507240 5.981211 8.068721 6.483059 3.963383 0.000000 14.856825 7.449950 2.131282 2.701618 12.259519 12.498050 13.583942 11.235858 13.663136 14.645583 9.787324 8.816799 6.428296 5.117674 6.868150 4.106756 6.137898 4.757244 2.725900 1.103097 11.519536 11.401186 12.861432 11.621575 13.558671 13.989526 14.032715 13.425911 14.446851 15.637605 9.712598 9.669235 8.969104 9.149478 5.098316 7.946609 6.819772 4.425831 1.816986 0.000000 14.772565 7.447417 2.131344 2.699577 12.262654 12.334353 13.614616 11.218894 13.544516 14.701022 9.782766 8.816394 6.427403 5.116489 6.868590 4.106579 6.139289 4.758547 2.725048 1.103098 11.353361 11.515307 12.566689 11.428101 13.706771 13.906761 13.802988 13.424492 14.617073 15.699015 9.546706 9.832604 9.149605 8.972211 5.096219 7.947235 6.821893 4.428082 1.816976 1.796053 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:20,17,11,18,15,8,6,7,12,9,10,14,16,13,19,5,4,3,1,2/E:(7,8)(10,11)/CRV:2.3,4.3,5.3,12.3,13.3,14.3,15.3,17.1/rA:41OOOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s2;s13;s13;s14;s15;s16s17;s3s4s16;s3;s8;s8;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1220711 0.0791027 0.0747873 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= 9977 LenP2D= 31314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.59D-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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.292456468676 -938.393107438713 -0.100650970037 -938.450758393574 -0.057650954861 -937.927431666347 0.523326727227 -938.561613237831 -0.634181571484 -938.604543078606 -0.042929840774 -938.608269026700 -0.003725948094 -938.608435135380 -0.000166108680 -938.608454562077 -0.000019426698 -938.608459992161 -0.000005430084 -938.608202183694 0.000257808467 -938.608202629077 -0.000000445383 -938.608202402633 0.000000226444 -938.608202788674 -0.000000386040 -938.608202818775 -0.000000030102 -938.608202820153 -0.000000001378 -938.608202820403 -0.000000000250 -938.608202820407 -0.000000000005 -938.608202820 18 9.340896723157e+02 -5.057052222136e+03 1.751309504437e+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=439469431. 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= 1.25D-14 1.00D-09 XBig12= 3.60D+02 9.83D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.32D+02 2.87D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.95D-01 7.60D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.64D-04 1.73D-03. 76 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.28D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.27D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 5.96D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.684 9.591 181.770 -3.486 3.175 113.086 387.854 2.292 364.119 -5.065 16.680 187.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2698.100S 2017-12-20T20:18:53.000+01:00 -18.80579 -18.79619 -18.75834 -18.75641 -13.99853 -10.02646 -9.97285 -9.96259 -9.94951 -9.93978 -9.93939 -9.93166 -9.92902 -9.92486 -9.92315 -9.91856 -9.91769 -9.91166 -9.91025 -9.90401 -1.00508 -0.97319 -0.93222 -0.92646 -0.84445 -0.78796 -0.72819 -0.70520 -0.69976 -0.68355 -0.65504 -0.64489 -0.59982 -0.58803 -0.57452 -0.54943 -0.53919 -0.51267 -0.50398 -0.48715 -0.45348 -0.44819 -0.44193 -0.43761 -0.42863 -0.42204 -0.42153 -0.41918 -0.41204 -0.39731 -0.39220 -0.38880 -0.37608 -0.37054 -0.36938 -0.36163 -0.35003 -0.34038 -0.33829 -0.33504 -0.32919 -0.32690 -0.31651 -0.31045 -0.30254 -0.29776 -0.28542 -0.28126 -0.25686 -0.25550 -0.23717 -0.22669 -0.20326 -0.20184 -0.17394 -0.08400 -0.03829 0.00823 0.03796 0.04677 0.05319 0.07018 0.07963 0.08604 0.09540 0.09739 0.10369 0.10704 0.10861 0.12209 0.12411 0.12957 0.13806 0.14166 0.14605 0.15091 0.15693 0.15919 0.16243 0.17082 0.17385 0.17604 0.18128 0.18309 0.18534 0.19038 0.19334 0.19678 0.20466 0.20936 0.21202 0.21606 0.22639 0.22731 0.23097 0.24162 0.24207 0.25261 0.25547 0.26408 0.27237 0.28095 0.28577 0.29161 0.29888 0.30655 0.31326 0.31387 0.31860 0.32669 0.32968 0.33527 0.34079 0.34875 0.35740 0.36181 0.36781 0.37016 0.37833 0.37882 0.38260 0.38394 0.39113 0.40107 0.41785 0.42046 0.42712 0.43751 0.44749 0.45393 0.46486 0.47301 0.48005 0.48208 0.48701 0.50906 0.51061 0.51909 0.53824 0.58249 0.59717 0.60541 0.62982 0.63641 0.65059 0.67448 0.69700 0.70786 0.72651 0.73533 0.75096 0.78480 0.80925 0.81252 0.83199 0.84045 0.84492 0.84872 0.85646 0.87119 0.89003 0.90238 0.91661 0.92405 0.93128 0.95412 0.96359 0.97246 0.97547 0.98580 0.99590 1.01913 1.02137 1.04318 1.04453 1.05817 1.06157 1.07997 1.08553 1.09859 1.10641 1.11192 1.11680 1.13758 1.15203 1.17492 1.19577 1.20286 1.20849 1.23084 1.25179 1.26528 1.28870 1.35882 1.40605 1.47874 1.48471 1.55355 1.66327 1.70708 1.74052 1.79698 22.26399 22.45999 22.48311 22.50817 22.51028 22.54030 22.55115 22.58191 22.59741 22.61353 22.64837 22.65035 22.66462 22.70846 22.77258 31.53756 41.50964 41.52303 41.55565 41.56161 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 O O O O N 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 -0.245805 -0.264781 -0.287691 -0.253663 -0.085115 -0.336161 -0.346070 -0.327988 -0.326310 -0.318810 -0.427878 -0.301904 0.387124 -0.506373 -0.355337 0.259429 -0.208086 -0.354243 0.177769 -0.501615 0.173597 0.201103 0.188340 0.214135 0.210010 0.190372 0.215795 0.194389 0.193923 0.214163 0.224518 0.235687 0.206673 0.202769 0.290624 0.252431 0.227158 0.271496 0.231078 0.242645 0.242604 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 O O O O N C C C C C C C C C C C C C C C -0.245805 -0.264781 -0.287691 -0.253663 -0.085115 0.066315 0.054312 0.046712 0.083874 0.089275 0.032327 0.107537 0.387124 -0.215749 -0.102906 0.259429 0.019072 -0.082748 0.177769 0.214712 0.00000 -2.88976461e-01 1.42780018e+00 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