Gaussian 09 GINC-KIMIK2099 CBGUSER 000144141 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,3,5,4,6,1,2/E:(1,2)(5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3/rA:26CCCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;s3s5;s4s6;s7s8;s9;s10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17424.inp" -scrdir="/scratch/" chk=000144141.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144141 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 2 3 4 13 5 6 14 4 7 15 8 16 6 7 17 8 18 9 19 9 20 10 11 12 21 22 23 24 25 26 1.5462 1.5166 1.5165 1.075 1.5165 1.5165 1.075 1.5082 1.5626 1.0731 1.5624 1.0732 1.5079 1.5627 1.0732 1.5625 1.0733 1.5271 1.0885 1.5272 1.0884 1.3305 1.5056 1.5056 1.0951 1.0951 1.0923 1.0951 1.0951 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 4 1 1 1 5 6 1 1 4 4 7 1 1 3 3 8 2 2 6 6 7 2 2 5 5 8 3 3 3 5 5 9 4 4 4 6 6 9 7 7 8 9 9 11 10 10 10 21 21 22 10 10 10 24 24 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 13 13 13 5 6 14 14 14 7 15 7 15 15 8 16 8 16 16 7 17 7 17 17 8 18 8 18 18 5 9 19 9 19 19 6 9 20 9 20 20 8 10 10 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 107.0231 107.0209 123.5881 121.2233 121.2288 107.0249 107.0199 123.5881 121.229 121.2284 111.4905 124.4477 104.5976 120.6234 119.7456 111.4935 124.4386 104.6174 120.6234 119.7405 111.4901 124.4373 104.6096 120.6396 119.7389 111.492 124.4409 104.6151 120.6306 119.7366 102.3181 100.8999 115.0869 100.885 115.0841 119.931 102.3225 100.8915 115.0921 100.8883 115.084 119.9268 97.5 131.2555 131.2444 122.2662 122.2629 115.4709 109.9553 109.9631 113.5926 108.3071 107.4249 107.4239 109.9638 109.9541 113.5947 108.3003 107.4259 107.4279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 13 13 13 2 2 13 13 2 2 13 13 1 1 14 14 1 1 14 14 7 7 15 15 1 1 1 4 4 4 15 15 15 1 1 1 3 3 3 16 16 16 7 7 17 17 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 18 18 18 3 3 5 5 19 19 4 4 6 6 20 20 7 7 8 8 9 9 9 12 12 12 9 9 9 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 14 5 6 14 5 6 14 7 15 7 15 8 16 8 16 7 17 7 17 8 18 8 18 8 16 8 16 5 9 19 5 9 19 5 9 19 6 9 20 6 9 20 6 9 20 8 18 8 18 3 9 19 3 9 19 3 9 19 4 9 20 4 9 20 4 9 20 8 10 8 10 8 10 7 10 7 10 7 10 11 12 11 12 21 22 23 21 22 23 24 25 26 24 25 26 0.013 62.6697 -148.6637 -62.6558 0.0009 148.6674 148.6748 -148.6685 -0.002 -5.1401 151.3045 -154.7 1.7446 5.1199 -151.2949 154.6852 -1.7297 5.1179 -151.2802 154.6902 -1.7079 -5.1211 151.2846 -154.6838 1.7219 -0.0064 138.5959 -138.593 0.0092 7.838 -95.9831 133.3847 71.1116 -32.7095 -163.3417 -149.855 106.324 -24.3082 -7.821 96.0023 -133.374 -71.1061 32.7173 163.3409 149.8426 -106.334 24.2896 0.0007 -138.6004 138.6084 0.0073 -7.8295 96.0032 -133.3781 -71.1159 32.7168 163.3356 149.8183 -106.349 24.2697 7.8215 -96.0043 133.3798 71.1092 -32.7166 -163.3325 -149.835 106.3392 -24.2767 52.482 -127.5257 -52.4855 127.5068 -179.9933 -0.001 -52.482 127.5257 52.4888 -127.5035 179.9966 0.0043 179.992 0.0299 -0.0181 -179.9802 120.4342 -120.3942 0.0222 -59.6013 59.5703 179.9867 120.4097 -120.4275 -0.0111 -59.5549 59.608 -179.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4914 LenP2D= 17683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.21D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00691 0.00692 0.00961 0.01277 0.01297 0.01343 0.01549 0.01559 0.01693 0.01838 0.01956 0.02150 0.03008 0.03625 0.04060 0.04259 0.04547 0.04865 0.06970 0.06970 0.07243 0.07267 0.07405 0.07706 0.07754 0.08551 0.08620 0.10987 0.11015 0.11268 0.11300 0.11621 0.12671 0.16000 0.16000 0.16000 0.16000 0.16014 0.16085 0.16155 0.17214 0.17662 0.22496 0.25000 0.25000 0.25004 0.25091 0.25154 0.25283 0.25547 0.25848 0.26062 0.26233 0.29365 0.29449 0.31794 0.32149 0.34226 0.34227 0.34228 0.34377 0.34547 0.34738 0.34992 0.35014 0.36607 0.36635 0.36821 0.36828 0.36836 0.38681 0.63088 RFO step: Lambda=-2.28921877D-05. 1 2 3 0.00177474 0.00000515 0.00000000 0.00001854 0.00001812 0.00001812 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 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 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 2.87850 2.91414 2.91414 2.06657 2.91414 2.91415 2.06657 2.93089 2.95296 2.06691 2.95295 2.06691 2.93080 2.95300 2.06690 2.95299 2.06690 2.92283 2.07501 2.92287 2.07501 2.56865 2.87606 2.87606 2.09604 2.09604 2.08471 2.09604 2.09604 2.08471 1.88411 1.88410 2.11566 2.13042 2.13042 1.88411 1.88411 2.11566 2.13042 2.13042 1.90823 2.15497 1.81639 2.14327 2.11690 1.90824 2.15494 1.81640 2.14324 2.11692 1.90822 2.15499 1.81641 2.14332 2.11684 1.90822 2.15498 1.81641 2.14333 2.11685 1.82667 1.76308 2.00419 1.76306 2.00414 2.06599 1.82667 1.76308 2.00418 1.76306 2.00417 2.06597 1.68713 2.29804 2.29802 2.14327 2.14326 1.99666 1.93338 1.93335 1.96408 1.85971 1.88465 1.88466 1.93336 1.93338 1.96407 1.85971 1.88466 1.88465 0.00001 1.11389 -2.58464 -1.11390 -0.00002 2.58463 2.58466 -2.58465 0.00001 -0.09549 2.57657 -2.67443 -0.00238 0.09551 -2.57657 2.67443 0.00235 0.09547 -2.57648 2.67442 0.00247 -0.09547 2.57649 -2.67442 -0.00247 0.00001 2.49565 -2.49562 0.00003 0.14896 -1.67674 2.36239 1.24011 -0.58560 -2.82965 -2.53516 1.92232 -0.32173 -0.14898 1.67672 -2.36245 -1.24013 0.58557 2.82959 2.53515 -1.92234 0.32168 0.00000 -2.49565 2.49563 -0.00002 -0.14895 1.67677 -2.36241 -1.24013 0.58559 2.82960 2.53509 -1.92237 0.32163 0.14897 -1.67675 2.36244 1.24013 -0.58559 -2.82959 -2.53508 1.92239 -0.32161 0.93805 -2.20362 -0.93805 2.20346 -3.14155 -0.00004 -0.93804 2.20363 0.93806 -2.20345 -3.14159 0.00008 -3.14159 -0.00001 -0.00010 3.14148 2.11172 -2.11160 0.00005 -1.02986 1.03000 -3.14153 2.11169 -2.11162 0.00004 -1.02991 1.02996 -3.14157 -0.00093 0.00045 0.00045 -0.00039 0.00046 0.00045 -0.00039 0.00007 -0.00023 -0.00070 -0.00023 -0.00070 0.00008 -0.00024 -0.00069 -0.00023 -0.00069 -0.00013 -0.00011 -0.00013 -0.00012 -0.00067 -0.00027 -0.00027 -0.00027 -0.00027 -0.00060 -0.00027 -0.00027 -0.00060 0.00015 0.00015 -0.00012 0.00000 0.00000 0.00015 0.00015 -0.00012 0.00000 0.00000 -0.00031 0.00003 -0.00018 -0.00005 0.00028 -0.00031 0.00003 -0.00018 -0.00005 0.00028 -0.00031 0.00003 -0.00018 -0.00006 0.00028 -0.00031 0.00003 -0.00018 -0.00005 0.00028 0.00030 0.00022 -0.00013 0.00022 -0.00013 -0.00036 0.00030 0.00022 -0.00013 0.00022 -0.00013 -0.00036 -0.00044 0.00022 0.00022 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00008 -0.00001 -0.00005 -0.00005 0.00002 0.00001 0.00008 -0.00001 -0.00006 -0.00005 0.00000 -0.00010 -0.00005 0.00010 0.00000 0.00005 0.00005 -0.00005 0.00000 -0.00008 -0.00002 -0.00009 -0.00003 0.00008 0.00002 0.00009 0.00003 0.00008 0.00002 0.00009 0.00003 -0.00008 -0.00002 -0.00009 -0.00003 0.00000 0.00017 -0.00017 0.00000 0.00015 -0.00024 0.00012 0.00015 -0.00024 0.00013 0.00017 -0.00022 0.00014 -0.00015 0.00024 -0.00012 -0.00015 0.00024 -0.00013 -0.00017 0.00023 -0.00014 0.00000 -0.00017 0.00017 0.00000 -0.00015 0.00024 -0.00012 -0.00015 0.00024 -0.00013 -0.00017 0.00022 -0.00014 0.00015 -0.00024 0.00012 0.00015 -0.00024 0.00013 0.00017 -0.00023 0.00014 0.00022 0.00022 -0.00022 -0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00022 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00266 0.00167 0.00168 0.00046 0.00168 0.00168 0.00046 0.00286 -0.00065 0.00031 -0.00064 0.00031 0.00289 -0.00066 0.00030 -0.00065 0.00030 0.00017 0.00041 0.00016 0.00042 -0.00075 -0.00011 -0.00011 0.00037 0.00037 0.00050 0.00037 0.00037 0.00050 0.00090 0.00090 -0.00201 0.00064 0.00063 0.00090 0.00091 -0.00201 0.00063 0.00063 -0.00216 -0.00156 -0.00054 0.00261 0.00163 -0.00216 -0.00155 -0.00055 0.00260 0.00164 -0.00216 -0.00154 -0.00055 0.00259 0.00164 -0.00216 -0.00155 -0.00055 0.00260 0.00164 0.00243 -0.00002 0.00035 -0.00001 0.00035 -0.00264 0.00242 -0.00001 0.00034 -0.00001 0.00035 -0.00264 -0.00043 0.00021 0.00022 -0.00051 -0.00050 0.00101 -0.00016 -0.00016 -0.00021 -0.00081 0.00067 0.00067 -0.00016 -0.00016 -0.00021 -0.00081 0.00067 0.00067 -0.00001 0.00086 0.00043 -0.00087 0.00000 -0.00043 -0.00044 0.00043 0.00000 -0.00022 -0.00443 0.00123 -0.00298 0.00024 0.00442 -0.00122 0.00296 0.00024 0.00440 -0.00122 0.00294 -0.00024 -0.00441 0.00121 -0.00296 0.00000 0.00521 -0.00521 -0.00001 0.00054 -0.00008 0.00306 -0.00007 -0.00069 0.00245 0.00555 0.00492 0.00806 -0.00056 0.00007 -0.00307 0.00006 0.00069 -0.00245 -0.00553 -0.00490 -0.00804 0.00000 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-0.00308 -0.00001 0.00500 -0.00502 -0.00001 0.00221 -0.00196 0.00510 0.00156 -0.00261 0.00445 0.00593 0.00176 0.00882 -0.00218 0.00198 -0.00506 -0.00153 0.00264 -0.00440 -0.00590 -0.00173 -0.00878 0.00001 -0.00499 0.00501 0.00001 -0.00222 0.00194 -0.00509 -0.00155 0.00261 -0.00442 -0.00588 -0.00171 -0.00874 0.00220 -0.00197 0.00506 0.00153 -0.00263 0.00440 0.00586 0.00170 0.00873 0.00251 0.00258 -0.00252 -0.00245 -0.00003 0.00004 -0.00252 -0.00259 0.00251 0.00245 0.00001 -0.00006 -0.00007 -0.00003 0.00002 0.00006 0.00009 -0.00014 -0.00003 0.00005 -0.00018 -0.00006 0.00008 -0.00015 -0.00005 0.00011 -0.00012 -0.00001 2.87451 2.91672 2.91673 2.06581 2.91672 2.91673 2.06581 2.93262 2.95178 2.06525 2.95178 2.06525 2.93260 2.95179 2.06525 2.95179 2.06525 2.92222 2.07490 2.92223 2.07490 2.56790 2.87544 2.87544 2.09551 2.09551 2.08304 2.09551 2.09551 2.08304 1.88537 1.88537 2.11446 2.13028 2.13028 1.88537 1.88538 2.11446 2.13028 2.13027 1.90496 2.15361 1.81446 2.14509 2.11999 1.90496 2.15360 1.81447 2.14507 2.12001 1.90496 2.15363 1.81447 2.14511 2.11996 1.90495 2.15362 1.81447 2.14512 2.11997 1.83028 1.76537 2.00421 1.76535 2.00419 2.05904 1.83028 1.76536 2.00420 1.76535 2.00421 2.05904 1.68252 2.30034 2.30033 2.14324 2.14323 1.99672 1.93366 1.93364 1.96435 1.85923 1.88445 1.88444 1.93366 1.93364 1.96435 1.85924 1.88444 1.88444 0.00000 1.11405 -2.58457 -1.11406 -0.00001 2.58456 2.58457 -2.58457 0.00000 -0.09671 2.57294 -2.67517 -0.00552 0.09671 -2.57295 2.67516 0.00550 0.09671 -2.57291 2.67517 0.00555 -0.09669 2.57291 -2.67516 -0.00555 0.00000 2.50065 -2.50064 0.00001 0.15118 -1.67870 2.36749 1.24167 -0.58820 -2.82520 -2.52923 1.92408 -0.31292 -0.15117 1.67870 -2.36751 -1.24166 0.58821 2.82518 2.52924 -1.92407 0.31290 0.00001 -2.50064 2.50063 -0.00001 -0.15118 1.67871 -2.36751 -1.24168 0.58821 2.82518 2.52922 -1.92409 0.31289 0.15116 -1.67871 2.36750 1.24166 -0.58822 -2.82519 -2.52921 1.92409 -0.31288 0.94056 -2.20105 -0.94057 2.20101 -3.14158 0.00000 -0.94056 2.20105 0.94057 -2.20101 -3.14158 0.00002 3.14152 -0.00004 -0.00009 3.14153 2.11181 -2.11174 0.00002 -1.02981 1.02983 3.14159 2.11177 -2.11178 -0.00001 -1.02980 1.02984 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000929 0.000226 0.008368 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.405948e-05 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 2 3 4 13 5 6 14 4 7 15 8 16 6 7 17 8 18 9 19 9 20 10 11 12 21 22 23 24 25 26 1.5232 1.5421 1.5421 1.0936 1.5421 1.5421 1.0936 1.551 1.5626 1.0938 1.5626 1.0938 1.5509 1.5627 1.0938 1.5627 1.0938 1.5467 1.098 1.5467 1.098 1.3593 1.5219 1.5219 1.1092 1.1092 1.1032 1.1092 1.1092 1.1032 -DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006 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 2 2 2 3 4 1 1 1 5 6 1 1 4 4 7 1 1 3 3 8 2 2 6 6 7 2 2 5 5 8 3 3 3 5 5 9 4 4 4 6 6 9 7 7 8 9 9 11 10 10 10 21 21 22 10 10 10 24 24 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 13 13 13 5 6 14 14 14 7 15 7 15 15 8 16 8 16 16 7 17 7 17 17 8 18 8 18 18 5 9 19 9 19 19 6 9 20 9 20 20 8 10 10 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 107.9515 107.9507 121.2181 122.0642 122.0643 107.9515 107.9518 121.2183 122.0643 122.0641 109.3334 123.4707 104.0716 122.8002 121.2892 109.3342 123.4691 104.0722 122.7987 121.2903 109.333 123.472 104.0728 122.8033 121.2859 109.3327 123.4714 104.0724 122.8036 121.2868 104.6606 101.0173 114.8314 101.0159 114.8286 118.3726 104.6604 101.017 114.8308 101.0158 114.8307 118.3715 96.6656 131.6678 131.6666 122.8003 122.7996 114.4001 110.7745 110.7728 112.5333 106.5535 107.9826 107.9829 110.7732 110.7745 112.5331 106.5534 107.983 107.9824 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001 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 3 3 3 4 4 4 13 13 13 2 2 13 13 2 2 13 13 1 1 14 14 1 1 14 14 7 7 15 15 1 1 1 4 4 4 15 15 15 1 1 1 3 3 3 16 16 16 7 7 17 17 2 2 2 6 6 6 17 17 17 2 2 2 5 5 5 18 18 18 3 3 5 5 19 19 4 4 6 6 20 20 7 7 8 8 9 9 9 12 12 12 9 9 9 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 6 14 5 6 14 5 6 14 7 15 7 15 8 16 8 16 7 17 7 17 8 18 8 18 8 16 8 16 5 9 19 5 9 19 5 9 19 6 9 20 6 9 20 6 9 20 8 18 8 18 3 9 19 3 9 19 3 9 19 4 9 20 4 9 20 4 9 20 8 10 8 10 8 10 7 10 7 10 7 10 11 12 11 12 21 22 23 21 22 23 24 25 26 24 25 0.0006 63.8213 -148.0889 -63.822 -0.0013 148.0884 148.0899 -148.0894 0.0003 -5.4711 147.6264 -153.2337 -0.1362 5.4723 -147.6264 153.2336 0.1349 5.47 -147.6215 153.2329 0.1414 -5.47 147.6218 -153.2331 -0.1414 0.0006 142.9904 -142.9883 0.0015 8.5348 -96.0702 135.3551 71.0529 -33.5522 -162.1269 -145.2542 110.1408 -18.434 -8.5361 96.0687 -135.3586 -71.0542 33.5506 162.1233 145.2532 -110.142 18.4308 0.0002 -142.99 142.989 -0.0011 -8.5344 96.0716 -135.3564 -71.0541 33.5519 162.1239 145.2501 -110.1438 18.4282 8.5351 -96.0705 135.3577 71.054 -33.5517 -162.1235 -145.2493 110.145 -18.4267 53.7463 -126.2583 -53.7465 126.2489 -179.9978 -0.0024 -53.7457 126.2589 53.7468 -126.2486 -180.0 0.0046 180.0001 -0.0006 -0.006 179.9933 120.9924 -120.9858 0.0029 -59.0069 59.0149 180.0036 120.9911 -120.987 0.0022 -59.0096 59.0123 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 0 144.1284 AuxInfo=1/0/N:11,12,10,9,7,8,3,5,4,6,1,2/E:(1,2)(5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3/rA:26CCCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;s3s5;s4s6;s7s8;s9;s10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546200 0.000000 1.516574 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4.300747 4.739634 4.300698 4.030457 3.214365 2.530860 1.521944 0.000000 5.537340 5.537282 4.300785 4.739734 4.300659 4.739606 3.214363 4.030468 2.530854 1.521947 2.558594 0.000000 1.093581 2.289740 2.316139 2.316141 3.455003 3.455015 3.527433 3.527441 4.295483 5.603930 6.534313 6.534338 0.000000 2.289741 1.093579 3.455000 3.454988 2.316137 2.316144 3.527438 3.527439 4.295482 5.603887 6.534279 6.534250 2.656839 0.000000 2.331269 3.464488 1.093760 2.332311 3.444255 4.013247 2.326688 3.425758 3.168998 4.122313 5.305300 4.598552 2.725903 4.345828 0.000000 2.331253 3.464468 2.332294 1.093759 4.013228 3.444248 3.425753 2.326697 3.169022 4.122339 4.598515 5.305385 2.725880 4.345805 2.735937 0.000000 3.464472 2.331277 3.444214 4.013223 1.093755 2.332300 2.326666 3.425759 3.168982 4.122207 5.305232 4.598322 4.345814 2.725919 4.311730 5.106513 0.000000 3.464481 2.331281 4.013241 3.444206 2.332302 1.093755 3.425773 2.326671 3.169008 4.122227 4.598406 5.305198 4.345820 2.725918 5.106531 4.311727 2.736017 0.000000 3.405370 3.405361 2.255814 3.445888 2.255796 3.445853 1.098047 3.363875 2.283001 2.972558 4.479739 2.978961 4.280773 4.280756 2.610924 4.334365 2.610828 4.334352 0.000000 3.405394 3.405389 3.445882 2.255804 3.445860 2.255820 3.363868 1.098049 2.283008 2.972540 2.978936 4.479725 4.280796 4.280790 4.334351 2.610924 4.334356 2.610873 4.375006 0.000000 6.357148 6.140410 5.610420 5.232588 5.203614 4.793837 4.682850 3.978069 3.260779 2.178095 1.109176 2.826406 7.395577 7.068948 6.229398 5.619494 5.580144 4.889889 5.034069 3.712829 0.000000 6.140409 6.357107 5.203630 4.793868 5.610337 5.232528 4.682798 3.978044 3.260724 2.178074 1.109177 2.826441 7.068963 7.395530 5.580166 4.889982 6.229293 5.619381 5.034020 3.712820 1.778084 0.000000 5.244722 5.244707 4.720153 3.936639 4.720112 3.936612 4.224789 2.782619 2.683888 2.195488 1.103182 3.522278 6.194245 6.194223 5.391733 4.135943 5.391699 4.135850 4.900575 2.209624 1.789642 1.789645 0.000000 6.140486 6.357137 4.793955 5.203745 5.232521 5.610354 3.978070 4.682863 3.260753 2.178081 2.826407 1.109178 7.069055 7.395549 4.890068 5.580333 5.619318 6.229301 3.712859 5.034056 3.184095 2.641450 3.841173 0.000000 6.357121 6.140336 5.232600 5.610423 4.793751 5.203525 3.978042 4.682812 3.260747 2.178099 2.826449 1.109179 7.395560 7.068857 5.619516 6.229447 4.889754 5.580040 3.712842 5.034008 2.641458 3.184222 3.841182 1.778085 0.000000 5.244734 5.244681 3.936683 4.720198 3.936566 4.720079 2.782616 4.224796 2.683874 2.195486 3.522274 1.103181 6.194268 6.194185 4.135992 5.391813 4.135754 5.391658 2.209648 4.900561 3.841168 3.841172 4.373269 1.789646 1.789641 0.000000 2.0470603 0.7501996 0.7273077 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4900 LenP2D= 17601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.684987795160 -464.757701692768 -0.072713897609 -464.908254977113 -0.150553284345 -464.905192769931 0.003062207182 -464.912685409151 -0.007492639220 -464.912882944986 -0.000197535835 -464.912891319923 -0.000008374937 -464.913594109929 -0.000702790006 -464.913594945389 -0.000000835460 -464.913594920698 0.000000024691 -464.913594987529 -0.000000066831 -464.913594988496 -0.000000000967 -464.913594989339 -0.000000000843 -464.913594989376 -0.000000000037 -464.913594989368 0.000000000009 -464.913594989 15 4.631265484892e+02 -2.492189089665e+03 8.575671802167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52978000e-01 1.40533998e-04 -1.49817594e-04 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 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 -0.006037143 -0.000015537 0.021974789 -0.006067074 -0.000007117 -0.021996357 0.014257856 -0.019510246 0.000915477 0.014201778 0.019579388 0.000771716 0.014261599 -0.019761350 -0.000815152 0.014232932 0.019743286 -0.000739211 -0.018035435 0.003910173 0.000031798 -0.017953897 -0.003979134 0.000027730 -0.018185218 0.000033168 -0.000003315 0.015667410 -0.000000876 -0.000064066 0.000443671 -0.000324527 0.000019091 0.000448880 0.000303320 0.000026871 -0.012322838 0.000001943 -0.003492901 -0.012319006 0.000000860 0.003493240 -0.002055739 -0.009002025 -0.011333239 -0.002053124 0.008970719 -0.011324017 -0.002049369 -0.008932280 0.011268932 -0.002059280 0.008943886 0.011240036 0.002930479 -0.004865444 0.000005076 0.002941104 0.004903953 -0.000011167 0.007462144 0.001122515 0.005158758 0.007451012 0.001102867 -0.005159121 -0.005043189 0.004044745 0.000000117 0.007451979 -0.001109701 -0.005172597 0.007462305 -0.001123048 0.005173517 -0.005031840 -0.004029539 0.000003997 0.021996357 0.008995754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.921932674607 -464.922376639052 -0.000443964445 -464.922327653415 0.000048985637 -464.922400136265 -0.000072482850 -464.922403539174 -0.000003402909 -464.923076569886 -0.000673030712 -464.923077524571 -0.000000954685 -464.923077526172 -0.000000001601 -464.923077551338 -0.000000025166 -464.923077553346 -0.000000002008 -464.923077554506 -0.000000001160 -464.923077554532 -0.000000000026 -464.923077554522 0.000000000010 -464.923077555 13 4.624352212276e+02 -2.475934774147e+03 8.498772619346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.901386 -9.901375 -9.899772 -9.899673 -9.895494 -9.895479 -9.895400 -9.895399 -9.895155 -9.890363 -9.880664 -9.880647 -0.848800 -0.734592 -0.724911 -0.671555 -0.644224 -0.611281 -0.567755 -0.522397 -0.505806 -0.487986 -0.477842 -0.461947 -0.443762 -0.405179 -0.403150 -0.374151 -0.368549 -0.351000 -0.349194 -0.344336 -0.329640 -0.328533 -0.314904 -0.293286 -0.281273 -0.279188 -0.250710 -0.230423 -0.229810 -0.212538 -0.184175 0.010132 0.062218 0.087295 0.092624 0.103714 0.104098 0.112429 0.119425 0.122800 0.127291 0.128665 0.133278 0.136444 0.150762 0.156020 0.161242 0.164254 0.181798 0.184787 0.203742 0.209701 0.214965 0.233578 0.235072 0.237328 0.257602 0.269457 0.278366 0.282368 0.287367 0.288552 0.293982 0.304453 0.309771 0.321791 0.321799 0.335696 0.339548 0.352739 0.364183 0.370143 0.380802 0.392400 0.399663 0.399880 0.405424 0.415043 0.444400 0.444481 0.480835 0.482859 0.486874 0.505950 0.510076 0.526331 0.538397 0.568054 0.570685 0.578705 0.589518 0.612865 0.621909 0.638594 0.660694 0.703695 0.705085 0.783122 0.828650 0.875355 0.913096 0.944669 0.973286 1.013865 1.033798 1.034910 1.041914 1.076979 1.095290 1.096052 1.124364 1.140637 1.168923 1.171937 1.179137 1.213125 1.240477 1.249590 1.293094 1.296462 1.350918 1.353049 1.406036 1.476863 22.384775 22.499315 22.612303 22.614252 22.615090 22.629925 22.637658 22.658151 22.660339 22.668456 22.699665 22.807238 15.957224 15.958543 15.958346 15.956523 15.956582 15.958215 15.956834 15.956912 15.956459 15.955083 15.955522 15.957321 1.286339 1.531801 1.466188 1.445730 1.447132 1.375671 1.535378 1.402253 1.417219 1.308676 0.945036 1.321721 1.259891 1.080422 1.068022 0.909511 1.107164 1.163164 1.132926 1.261363 1.001798 1.203026 1.127649 1.399765 1.316203 1.340942 1.404568 1.434994 1.330707 1.432727 1.276060 1.591452 1.486539 1.042370 1.058148 1.117974 1.018307 1.073783 1.047196 1.065499 1.380418 1.255172 1.293033 1.039255 1.218481 1.242185 1.454958 0.825197 1.473667 1.088050 1.199636 1.026207 1.569777 1.144963 1.418866 1.303970 1.396718 1.717789 1.491359 1.583965 1.288693 1.648428 1.181137 1.638230 1.204830 1.456491 1.449191 1.195916 1.159400 1.311673 1.984306 1.748420 2.263174 2.370130 1.887919 1.852151 2.183970 2.027362 2.020542 1.566365 2.438456 2.436877 1.734149 2.113606 2.653591 1.943348 1.962258 2.037484 2.193078 2.054100 1.845291 2.477866 1.897778 1.950510 1.741255 2.564095 1.738940 2.078698 2.802532 3.090535 2.777197 3.065784 2.976567 3.020545 3.115842 2.741409 3.109423 3.043985 2.932749 3.144220 2.556449 2.765730 2.603162 2.797632 3.028283 2.627019 2.734381 3.064689 2.922599 2.632404 2.628068 2.732607 2.873843 2.942562 57.427419 57.415741 57.394646 57.429134 57.389008 57.399551 57.385277 57.374845 57.398928 57.379702 57.390896 57.407618 4.624352212276D+02 PT387.400S 2017-07-19T05:01:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.244013 -0.244009 -0.297289 -0.297322 -0.297235 -0.297225 -0.384802 -0.384779 0.377638 0.118455 -0.791524 -0.791537 0.275328 0.275337 0.273914 0.273892 0.273837 0.273835 0.269360 0.269422 0.220307 0.220313 0.233741 0.220313 0.220312 0.233733 0.00000 -9.89548 -9.89540 -9.89540 -9.89516 -9.89036 -9.88066 -9.88065 -0.84880 -0.73459 -0.72491 -0.67156 -0.64422 -0.61128 -0.56776 -0.52240 -0.50581 -0.48799 -0.47784 -0.46195 -0.44376 -0.40518 -0.40315 -0.37415 -0.36855 -0.35100 -0.34919 -0.34434 -0.32964 -0.32853 -0.31490 -0.29329 -0.28127 -0.27919 -0.25071 -0.23042 -0.22981 -0.21254 -0.18417 0.01013 0.06222 0.08730 0.09262 0.10371 0.10410 0.11243 0.11942 0.12280 0.12729 0.12866 0.13328 0.13644 0.15076 0.15602 0.16124 0.16425 0.18180 0.18479 0.20374 0.20970 0.21496 0.23358 0.23507 0.23733 0.25760 0.26946 0.27837 0.28237 0.28737 0.28855 0.29398 0.30445 0.30977 0.32179 0.32180 0.33570 0.33955 0.35274 0.36418 0.37014 0.38080 0.39240 0.39966 0.39988 0.40542 0.41504 0.44440 0.44448 0.48084 0.48286 0.48687 0.50595 0.51008 0.52633 0.53840 0.56805 0.57068 0.57871 0.58952 0.61287 0.62191 0.63859 0.66069 0.70369 0.70509 0.78312 0.82865 0.87535 0.91310 0.94467 0.97329 1.01386 1.03380 1.03491 1.04191 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17431 0.81420 0.73825 0.54373 0.86593 0.89793 0.86572 0.11578 0.12837 0.08422 1.17431 0.81420 0.73824 0.54372 0.86592 0.89794 0.86573 0.11576 0.12838 0.08424 1.17434 0.81414 0.73393 0.53849 0.86037 0.84369 0.91056 0.08476 0.11139 0.21166 1.17434 0.81414 0.73393 0.53849 0.86037 0.84364 0.91061 0.08476 0.11122 0.21184 1.17434 0.81414 0.73393 0.53848 0.86037 0.84366 0.91061 0.08476 0.11122 0.21184 1.17434 0.81414 0.73393 0.53848 0.86037 0.84371 0.91056 0.08477 0.11139 0.21166 1.17435 0.81402 0.72504 0.63356 0.86410 0.91393 0.83632 0.14428 0.21077 0.05652 1.17435 0.81402 0.72504 0.63356 0.86410 0.91393 0.83632 0.14428 0.21077 0.05652 1.17456 0.81380 0.75637 0.37791 0.92265 0.82545 0.77776 -0.16546 -0.10031 0.24529 1.17439 0.81395 0.73910 0.48285 0.90804 0.86715 0.78992 0.00243 -0.12756 0.22714 1.17423 0.81429 0.72427 0.72213 0.91248 0.89072 0.91527 0.23427 0.17941 0.21925 1.17423 0.81429 0.72427 0.72213 0.91248 0.89072 0.91527 0.23427 0.17941 0.21925 0.51478 0.22257 0.51478 0.22257 0.51512 0.22521 0.51512 0.22521 0.51512 0.22521 0.51512 0.22521 0.51847 0.21824 0.51847 0.21825 0.50831 0.27469 0.50831 0.27468 0.51327 0.25898 0.50831 0.27469 0.50830 0.27469 0.51327 0.25898 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 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 -0.228443 -0.228443 -0.283346 -0.283351 -0.283349 -0.283347 -0.372902 -0.372892 0.371977 0.122605 -0.786296 -0.786297 0.262652 0.262653 0.259672 0.259674 0.259674 0.259674 0.263281 0.263277 0.217007 0.217010 0.227746 0.217006 0.217010 0.227747 0.00000 6.45827980e-02 -7.21802589e-06 3.30205642e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1642 0.0000 0.0001 0.1642 -68.9258 -70.3381 -69.4949 0.0001 0.0003 0.0004 0.6605 -0.7518 0.0914 0.0001 0.0003 0.0004 -20.1732 -0.0053 0.0078 -1.2158 -0.0016 0.0024 -14.0013 -0.0017 0.0031 -0.0080 -1608.5019 -465.4452 -383.8904 0.0016 0.0043 0.0022 0.0354 0.0063 0.0229 -381.3519 -326.6319 -138.1040 0.0351 0.0018 0.0000 0 -464.9230776 4.088E-9 7.271E-4 0.4910426,-0.5589781,0.0679356,0.0000425,0.0002251,0.0003227 C01 [X(C12H14)] 0.0645828 -0.0000072 0.000033 @ -0.001013674 0.000001735 0.001368410 -0.001012899 0.000000176 -0.001364779 0.000945824 -0.001366013 -0.001044757 0.000944453 0.001363194 -0.001051252 0.000948784 -0.001382973 0.001038616 0.000945542 0.001381240 0.001036760 -0.001732842 0.001792729 0.000002269 -0.001727116 -0.001797170 0.000004375 0.001814735 0.000006893 0.000003171 -0.000316492 -0.000002096 0.000003325 -0.000239014 0.000205752 -0.000000674 -0.000237476 -0.000204652 -0.000003065 0.000346260 0.000000429 0.000188880 0.000345513 -0.000000021 -0.000188148 -0.000235074 0.000430701 0.000546344 -0.000233710 -0.000428021 0.000547405 -0.000236573 0.000430744 -0.000542392 -0.000235725 -0.000431798 -0.000541637 0.000405410 0.000269115 -0.000002162 0.000403554 -0.000269719 0.000000098 -0.000167272 0.000021316 -0.000208340 -0.000166348 0.000023270 0.000208836 0.000394826 -0.000456989 -0.000000209 -0.000166915 -0.000023302 0.000209130 -0.000168132 -0.000020689 -0.000209429 0.000394360 0.000456150 -0.000000776 144.1284 AuxInfo=1/0/N:11,12,10,9,7,8,3,5,4,6,1,2/E:(1,2)(5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3/rA:26CCCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;s3s5;s4s6;s7s8;s9;s10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000144141 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,10,9,7,8,3,5,4,6,1,2/E:(1,2)(5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3/rA:26CCCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;s3s5;s4s6;s7s8;s9;s10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24459.inp" -scrdir="/scratch/" chk=000144141-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144141 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001815 0.000727 0.007846 0.002525 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.619903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.6991645570 148 344 148 43 43 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 26 26 26 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 0 144.1284 AuxInfo=1/0/N:11,12,10,9,7,8,3,5,4,6,1,2/E:(1,2)(5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3/rA:26CCCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;s3s5;s4s6;s7s8;s9;s10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.523236 0.000000 1.542096 2.479168 0.000000 1.542097 2.479156 1.550959 0.000000 2.479167 1.542094 2.473821 2.919781 0.000000 2.479179 1.542104 2.919799 2.473811 1.550914 0.000000 2.532876 2.532882 1.562641 2.454758 1.562658 2.454756 0.000000 2.532887 2.532885 2.454764 1.562637 2.454747 1.562655 2.310836 0.000000 3.240453 3.240454 2.399560 2.399568 2.399551 2.399563 1.546696 1.546717 0.000000 4.572836 4.572808 3.575309 3.575314 3.575240 3.575245 2.652406 2.652413 1.359272 0.000000 5.537324 5.537302 4.739689 4.300747 4.739634 4.300699 4.030458 3.214365 2.530861 1.521944 0.000000 5.537340 5.537282 4.300786 4.739734 4.300659 4.739606 3.214363 4.030468 2.530854 1.521946 2.558594 0.000000 1.093581 2.289741 2.316138 2.316141 3.455003 3.455014 3.527432 3.527442 4.295483 5.603930 6.534313 6.534338 0.000000 2.289740 1.093579 3.455000 3.454988 2.316137 2.316144 3.527438 3.527439 4.295482 5.603888 6.534279 6.534250 2.656839 0.000000 2.331269 3.464488 1.093760 2.332311 3.444256 4.013247 2.326689 3.425758 3.168999 4.122314 5.305301 4.598553 2.725902 4.345828 0.000000 2.331253 3.464468 2.332294 1.093759 4.013228 3.444249 3.425753 2.326697 3.169022 4.122339 4.598515 5.305385 2.725880 4.345805 2.735937 0.000000 3.464472 2.331277 3.444215 4.013224 1.093755 2.332300 2.326665 3.425760 3.168982 4.122207 5.305233 4.598323 4.345814 2.725919 4.311731 5.106514 0.000000 3.464481 2.331281 4.013242 3.444207 2.332302 1.093755 3.425773 2.326671 3.169008 4.122227 4.598406 5.305198 4.345820 2.725918 5.106532 4.311727 2.736018 0.000000 3.405370 3.405361 2.255814 3.445889 2.255796 3.445854 1.098048 3.363875 2.283001 2.972558 4.479740 2.978962 4.280773 4.280756 2.610925 4.334365 2.610828 4.334353 0.000000 3.405394 3.405389 3.445883 2.255804 3.445860 2.255820 3.363868 1.098048 2.283009 2.972540 2.978937 4.479725 4.280795 4.280789 4.334352 2.610924 4.334357 2.610872 4.375006 0.000000 6.357148 6.140410 5.610420 5.232588 5.203614 4.793838 4.682850 3.978069 3.260779 2.178095 1.109176 2.826405 7.395577 7.068947 6.229398 5.619494 5.580145 4.889889 5.034068 3.712830 0.000000 6.140409 6.357107 5.203631 4.793868 5.610337 5.232529 4.682798 3.978044 3.260724 2.178074 1.109176 2.826441 7.068963 7.395530 5.580166 4.889982 6.229294 5.619381 5.034020 3.712820 1.778083 0.000000 5.244723 5.244707 4.720154 3.936639 4.720112 3.936613 4.224789 2.782619 2.683889 2.195488 1.103183 3.522278 6.194245 6.194223 5.391734 4.135944 5.391700 4.135850 4.900575 2.209624 1.789642 1.789646 0.000000 6.140486 6.357137 4.793955 5.203745 5.232521 5.610355 3.978070 4.682862 3.260752 2.178081 2.826407 1.109177 7.069054 7.395549 4.890068 5.580332 5.619319 6.229301 3.712858 5.034056 3.184094 2.641451 3.841174 0.000000 6.357121 6.140336 5.232600 5.610424 4.793751 5.203525 3.978043 4.682812 3.260747 2.178099 2.826449 1.109179 7.395560 7.068857 5.619517 6.229446 4.889755 5.580040 3.712842 5.034009 2.641458 3.184222 3.841182 1.778085 0.000000 5.244734 5.244680 3.936684 4.720199 3.936566 4.720080 2.782616 4.224796 2.683873 2.195486 3.522275 1.103182 6.194267 6.194185 4.135993 5.391813 4.135754 5.391658 2.209647 4.900561 3.841168 3.841172 4.373270 1.789647 1.789641 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:11,12,10,9,7,8,3,5,4,6,1,2/E:(1,2)(5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3/rA:26CCCCCCCCC3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s1s3;s2;s2s5;s3s5;s4s6;s7s8;s9;s10;s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0470600 0.7501995 0.7273076 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= 5050 NPrTT= 25494 LenC2= 4900 LenP2D= 17601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.32D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.710833997869 -464.777049866989 -0.066215869120 -464.918531920077 -0.141482053088 -464.914492177683 0.004039742394 -464.922185066999 -0.007692889316 -464.922395012970 -0.000209945970 -464.922403419644 -0.000008406675 -464.923076585214 -0.000673165570 -464.923077520849 -0.000000935634 -464.923077496577 0.000000024272 -464.923077562473 -0.000000065896 -464.923077563659 -0.000000001187 -464.923077563852 -0.000000000193 -464.923077563859 -0.000000000007 -464.923077563870 -0.000000000010 -464.923077564 15 4.624352181683e+02 -2.475934674209e+03 8.498772139194e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 2818572288 MDV= 2757693804 LenX= 2757693804 LenY= 2757671459 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453405. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.57D-15 1.23D-09 XBig12= 1.95D+02 1.00D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.57D-15 1.23D-09 XBig12= 3.99D+01 1.97D+00. 78 vectors produced by pass 2 Test12= 5.57D-15 1.23D-09 XBig12= 9.86D-02 4.45D-02. 78 vectors produced by pass 3 Test12= 5.57D-15 1.23D-09 XBig12= 2.17D-05 9.01D-04. 48 vectors produced by pass 4 Test12= 5.57D-15 1.23D-09 XBig12= 7.05D-09 1.70D-05. 3 vectors produced by pass 5 Test12= 5.57D-15 1.23D-09 XBig12= 2.51D-13 6.45D-08. 1 vectors produced by pass 6 Test12= 5.57D-15 1.23D-09 XBig12= 2.52D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.078 0.000 101.229 0.001 0.000 95.040 245.306 0.000 178.656 0.002 0.002 158.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.200S 2017-07-19T05:04:58.000+02:00 -9.90139 -9.90138 -9.89977 -9.89967 -9.89549 -9.89548 -9.89540 -9.89540 -9.89516 -9.89036 -9.88066 -9.88065 -0.84880 -0.73459 -0.72491 -0.67156 -0.64422 -0.61128 -0.56776 -0.52240 -0.50581 -0.48799 -0.47784 -0.46195 -0.44376 -0.40518 -0.40315 -0.37415 -0.36855 -0.35100 -0.34919 -0.34434 -0.32964 -0.32853 -0.31490 -0.29329 -0.28127 -0.27919 -0.25071 -0.23042 -0.22981 -0.21254 -0.18417 0.01013 0.06222 0.08730 0.09262 0.10371 0.10410 0.11243 0.11942 0.12280 0.12729 0.12866 0.13328 0.13644 0.15076 0.15602 0.16124 0.16425 0.18180 0.18479 0.20374 0.20970 0.21496 0.23358 0.23507 0.23733 0.25760 0.26946 0.27837 0.28237 0.28737 0.28855 0.29398 0.30445 0.30977 0.32179 0.32180 0.33570 0.33955 0.35274 0.36418 0.37014 0.38080 0.39240 0.39966 0.39988 0.40542 0.41504 0.44440 0.44448 0.48084 0.48286 0.48687 0.50595 0.51008 0.52633 0.53840 0.56805 0.57068 0.57871 0.58952 0.61287 0.62191 0.63859 0.66069 0.70369 0.70509 0.78312 0.82865 0.87535 0.91310 0.94467 0.97329 1.01386 1.03380 1.03491 1.04191 1.07698 1.09529 1.09605 1.12436 1.14064 1.16892 1.17194 1.17914 1.21312 1.24048 1.24959 1.29309 1.29646 1.35092 1.35305 1.40604 1.47686 22.38478 22.49932 22.61230 22.61425 22.61509 22.62992 22.63766 22.65815 22.66034 22.66846 22.69966 22.80724 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 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 -0.228443 -0.228444 -0.283347 -0.283350 -0.283348 -0.283348 -0.372902 -0.372892 0.371977 0.122605 -0.786295 -0.786297 0.262653 0.262654 0.259672 0.259674 0.259674 0.259674 0.263281 0.263277 0.217007 0.217010 0.227746 0.217006 0.217010 0.227747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.034210 0.034210 -0.023674 -0.023676 -0.023675 -0.023675 -0.109621 -0.109614 0.371977 0.122605 -0.124532 -0.124534 0.00000 6.45828821e-02 -6.96033806e-06 3.30670537e-05 1.48077998e+02 5.66571524e-06 1.01229029e+02 6.01792460e-04 2.67889263e-04 9.50401434e+01 -0.0006 -0.0006 -0.0005 17.6817 23.4233 38.7870 96.2103 125.0472 141.0741 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.8154 125.0047 141.0681 186.3870 189.4914 309.0127 392.5887 394.1738 486.4459 575.1128 584.2564 613.0054 668.5456 717.1096 728.4117 757.9690 760.2101 761.1012 786.0476 794.0845 803.0103 894.3826 902.5224 903.8597 917.4491 948.9594 955.3239 956.2128 967.1061 968.5472 970.9022 981.4169 1015.5639 1057.7468 1060.5507 1063.2124 1073.1473 1080.1802 1093.3249 1095.0233 1164.7300 1185.1943 1201.3909 1214.3932 1226.0806 1226.9824 1237.0217 1279.6320 1296.3736 1320.1774 1334.0033 1385.9530 1397.1523 1456.7597 1466.8523 1471.7070 1474.9076 1734.6647 2951.5530 2955.6258 3019.0044 3021.2666 3080.4159 3084.1340 3096.4242 3100.7007 3134.5401 3137.7038 3140.4161 3145.6263 3155.4263 3170.1367 3.0805 2.4023 1.0654 1.0906 3.2603 2.8303 2.6131 3.4662 3.2746 3.0880 3.1571 5.6117 6.1818 3.8116 4.6434 1.9307 2.2426 6.4761 1.8072 1.9425 5.0826 2.1216 1.7158 2.3070 2.3389 1.3797 2.4063 2.1374 1.5480 1.7013 1.8563 1.2716 2.0808 1.3201 1.2291 1.4339 1.2146 1.6147 1.5574 4.5630 1.4675 2.2430 1.6798 1.8757 1.3761 1.2740 3.0896 1.8542 2.3827 3.0510 2.6654 1.2519 1.2151 1.0496 1.0486 1.0446 1.0710 8.2783 1.0381 1.0380 1.0973 1.0966 1.0965 1.0963 1.0898 1.0910 1.0897 1.0909 1.0924 1.0929 1.0989 1.1044 0.0167 0.0221 0.0125 0.0223 0.0690 0.1592 0.2373 0.3173 0.4565 0.6018 0.6350 1.2424 1.6279 1.1549 1.4516 0.6535 0.7636 2.2103 0.6579 0.7217 1.9310 0.9999 0.8234 1.1105 1.1599 0.7320 1.2939 1.1514 0.8530 0.9403 1.0310 0.7216 1.2644 0.8702 0.8145 0.9550 0.8241 1.1100 1.0969 3.2236 1.1729 1.8564 1.4285 1.6298 1.2188 1.1301 2.7855 1.7888 2.3593 3.1330 2.7947 1.4169 1.3974 1.3123 1.3293 1.3330 1.3726 14.6764 5.3282 5.3424 5.8926 5.8978 6.1305 6.1439 6.1564 6.1801 6.3079 6.3279 6.3475 6.3714 6.4465 6.5391 1.3082 0.0000 0.0000 0.4198 0.0602 0.9018 5.1940 1.1981 0.4411 0.0137 0.0000 0.0000 0.2783 22.4092 0.1666 0.0001 11.2160 6.4796 40.7960 1.2138 4.9375 12.8602 2.4494 0.1122 12.0801 0.2870 0.2883 0.0000 0.0000 0.1762 8.8903 0.0000 5.4396 0.0000 1.1319 3.1404 0.0936 0.8870 21.2606 1.1233 0.7567 2.5675 0.0000 15.7365 0.0000 0.0112 0.1379 11.9088 0.7882 2.1374 1.0894 26.5757 3.1292 0.0000 12.5113 21.3244 2.0914 1.1833 28.8289 96.4451 0.0009 57.4841 13.2965 37.1718 43.2325 1.1716 0.6310 0.0015 40.4733 13.0988 63.4109 23.4226 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 0.07 0.00 -0.09 -0.07 0.00 -0.09 0.12 0.00 0.04 0.12 0.00 0.04 -0.12 0.00 0.04 -0.12 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 -0.15 0.13 0.00 -0.18 -0.13 0.00 -0.18 0.21 0.00 0.04 0.21 0.00 0.04 -0.21 0.00 0.04 -0.21 0.00 0.04 0.00 0.00 0.16 0.00 0.00 0.16 0.19 -0.02 -0.29 -0.19 0.02 -0.29 0.00 0.00 0.00 -0.19 -0.02 -0.29 0.19 0.02 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.07 0.04 0.00 -0.07 -0.04 0.00 0.07 0.04 0.00 0.07 -0.04 0.00 0.00 0.05 0.00 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