Gaussian 09 GINC-KIMIK2131 CBGUSER 000085820 EM64L-G09RevD.01 14-Jun-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:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3673.inp" -scrdir="/scratch/" chk=000085820.chk nprocshared=8 mem=31GB #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 000085820 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 2 5 6 13 3 14 15 4 16 17 7 18 19 7 20 8 9 21 10 22 11 23 12 24 12 25 26 1.5443 1.5097 1.5225 1.0999 1.5283 1.0966 1.0988 1.5299 1.0971 1.0959 1.4985 1.096 1.0965 1.3404 1.0873 1.3925 1.3926 1.0862 1.3949 1.0866 1.3947 1.0857 1.3947 1.0861 1.395 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 1 3 3 14 2 2 2 4 4 16 3 3 3 7 7 18 1 1 7 1 1 8 4 4 5 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 13 6 13 13 3 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 7 20 20 8 9 9 5 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 112.5748 111.6236 106.8509 113.0336 105.6917 106.4897 112.7667 111.4237 108.4931 109.7293 107.9015 106.2454 111.6616 109.4075 110.0065 109.4775 109.5787 106.5755 113.5237 108.9143 109.6216 109.3733 108.2598 106.9404 123.5111 117.6622 118.8044 119.8383 119.8366 120.3251 123.4531 117.4517 119.0947 119.8405 120.8273 119.332 119.8398 122.3341 117.8164 119.9922 120.0037 120.0041 119.9957 120.0338 119.9699 120.0067 119.9967 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 13 13 13 2 2 6 6 13 13 2 2 5 5 13 13 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 1 1 20 20 1 1 9 9 1 1 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 25 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 14 15 3 14 15 3 14 15 7 20 7 20 7 20 8 9 8 9 8 9 4 16 17 4 16 17 4 16 17 7 18 19 7 18 19 7 18 19 5 21 5 21 5 21 4 21 4 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -39.7866 -163.7003 79.6771 88.5747 -35.339 -151.9616 -155.3791 80.7073 -35.9154 11.4645 -166.7972 -116.1553 65.583 127.7526 -50.5091 81.8591 -98.1195 -150.0244 29.997 -34.4074 145.6141 55.5981 -65.7551 177.4908 -179.5584 59.0884 -57.6657 -64.2074 174.4394 57.6853 -41.7058 -163.8193 79.4912 79.6067 -42.5068 -159.1963 -163.8448 74.0417 -42.6478 13.8145 -166.4477 135.6729 -44.5894 -108.1429 71.5949 1.6988 -178.0349 179.9417 0.2081 -179.9815 -0.0848 -0.003 179.8937 179.9857 1.1422 0.0072 -178.8363 0.004 179.9526 -179.8943 0.0543 -0.0124 -179.7295 178.8828 -0.8343 -0.0092 179.924 -179.9578 -0.0246 0.0134 -179.9198 179.7307 -0.2026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4838 LenP2D= 17100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00470 0.00492 0.00558 0.01275 0.01315 0.01493 0.01782 0.02115 0.02157 0.02157 0.02158 0.02163 0.02168 0.02173 0.02179 0.03092 0.03286 0.04249 0.04590 0.04975 0.05122 0.05661 0.05956 0.06221 0.07567 0.07966 0.08032 0.09372 0.10103 0.12045 0.15214 0.15594 0.16000 0.16000 0.16000 0.16002 0.16007 0.16051 0.17758 0.19443 0.21705 0.21999 0.22010 0.23563 0.24893 0.26747 0.28496 0.28573 0.30537 0.31237 0.32143 0.33728 0.33881 0.34018 0.34051 0.34117 0.34128 0.34190 0.35094 0.35173 0.35247 0.35258 0.35268 0.35276 0.35334 0.42170 0.42633 0.45944 0.46491 0.46826 0.48891 0.56237 RFO step: Lambda=-8.61791705D-07. 1 2 3 0.00195327 0.00000182 0.00000000 0.00000150 0.00000081 0.00000081 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 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 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 2.95431 2.87675 2.90711 2.09926 2.91880 2.09054 2.09509 2.92457 2.09245 2.09122 2.87070 2.09539 2.10051 2.56994 2.07732 2.68363 2.68024 2.07821 2.66838 2.07509 2.67234 2.07144 2.67408 2.07165 2.67089 2.07183 2.07111 1.92943 1.95037 1.86830 1.97400 1.87741 1.85826 1.94765 1.91319 1.89529 1.93151 1.90101 1.87328 1.93049 1.90536 1.92450 1.91270 1.92247 1.86716 1.95185 1.92518 1.92015 1.91235 1.90781 1.84333 2.16438 2.03133 2.08746 2.08571 2.13219 2.06471 2.15784 2.04435 2.08100 2.11338 2.08185 2.08795 2.10884 2.07785 2.09639 2.09557 2.09285 2.09476 2.09984 2.08999 2.09336 2.08402 2.09893 2.10021 -0.78039 -2.92642 1.31522 1.43474 -0.71129 -2.75284 -2.82028 1.31687 -0.72468 0.23332 -2.90379 -1.96865 1.17742 2.26757 -0.86954 1.46759 -1.63723 -2.62484 0.55353 -0.56667 2.61170 1.07897 -1.02696 -3.07345 -3.06866 1.10859 -0.93790 -1.01326 -3.11919 1.11751 -0.77499 -2.90791 1.34860 1.32656 -0.80635 -2.83303 -2.90695 1.24332 -0.78336 0.23487 -2.90618 2.37511 -0.76594 -1.89582 1.24632 0.04159 -3.10056 -3.10462 0.03641 -3.10034 0.04557 0.00590 -3.13138 3.10001 -0.05752 -0.00523 3.12042 -0.00171 -3.13833 3.13556 -0.00107 0.00039 3.13878 -3.12510 0.01329 -0.00325 -3.13745 3.13337 -0.00083 0.00391 3.13810 -3.13448 -0.00029 0.00019 -0.00008 -0.00029 -0.00001 -0.00001 -0.00019 0.00009 -0.00009 0.00004 -0.00012 -0.00008 -0.00007 -0.00009 0.00006 -0.00007 0.00001 -0.00001 -0.00005 0.00005 -0.00005 0.00000 -0.00002 0.00000 -0.00004 0.00004 -0.00003 -0.00003 -0.00007 0.00007 -0.00002 -0.00002 0.00002 0.00001 0.00009 -0.00002 -0.00009 -0.00003 0.00004 0.00001 -0.00008 0.00003 0.00006 0.00004 0.00002 -0.00005 0.00007 -0.00003 0.00000 0.00002 -0.00010 0.00004 -0.00003 0.00005 -0.00002 0.00004 -0.00010 0.00006 0.00005 -0.00005 0.00000 -0.00005 0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00003 0.00006 0.00000 -0.00003 0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00008 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00006 -0.00002 0.00007 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00011 0.00000 0.00000 0.00000 -0.00012 0.00001 0.00014 -0.00003 0.00012 -0.00013 0.00000 -0.00010 0.00014 0.00005 -0.00010 0.00003 -0.00008 -0.00004 0.00005 -0.00007 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00014 -0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00046 0.00056 0.00063 0.00054 0.00063 0.00070 0.00055 0.00064 0.00071 -0.00027 -0.00016 -0.00036 -0.00024 -0.00028 -0.00017 -0.00027 -0.00033 -0.00013 -0.00019 -0.00028 -0.00033 -0.00048 -0.00064 -0.00056 -0.00052 -0.00068 -0.00059 -0.00072 -0.00088 -0.00080 0.00027 0.00024 0.00025 0.00044 0.00041 0.00042 0.00035 0.00033 0.00034 -0.00008 -0.00002 -0.00011 -0.00005 -0.00009 -0.00003 0.00009 0.00002 -0.00003 -0.00010 -0.00013 -0.00017 -0.00008 -0.00011 0.00014 0.00032 0.00008 0.00026 0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00019 -0.00019 0.00007 0.00002 0.00007 0.00002 -0.00007 -0.00002 -0.00007 -0.00002 0.00082 -0.00019 -0.00105 -0.00008 -0.00003 -0.00055 0.00022 -0.00031 0.00008 -0.00035 -0.00023 -0.00019 -0.00024 0.00005 -0.00019 0.00007 0.00001 -0.00014 0.00002 -0.00013 -0.00011 -0.00002 -0.00001 -0.00010 0.00004 -0.00008 -0.00009 -0.00035 0.00031 -0.00030 -0.00034 0.00033 0.00038 0.00057 -0.00028 -0.00089 0.00034 0.00025 -0.00002 -0.00049 0.00020 0.00057 0.00040 -0.00008 -0.00059 0.00029 0.00052 -0.00050 0.00060 -0.00131 0.00039 -0.00009 0.00028 -0.00019 0.00012 -0.00029 0.00016 0.00023 -0.00022 -0.00001 -0.00015 -0.00002 0.00018 -0.00008 0.00017 -0.00008 0.00002 0.00014 -0.00016 0.00000 0.00006 -0.00006 0.00005 -0.00002 -0.00002 0.00002 -0.00060 0.00009 -0.00046 -0.00109 -0.00039 -0.00002 -0.00064 0.00006 0.00029 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2.07155 2.67096 2.07175 2.07102 1.92918 1.95068 1.86801 1.97365 1.87763 1.85865 1.94836 1.91288 1.89451 1.93171 1.90126 1.87316 1.93014 1.90560 1.92497 1.91313 1.92231 1.86653 1.95220 1.92563 1.91966 1.91298 1.90645 1.84374 2.16432 2.03159 2.08727 2.08586 2.13184 2.06491 2.15808 2.04410 2.08100 2.11321 2.08188 2.08809 2.10874 2.07815 2.09619 2.09559 2.09300 2.09458 2.09983 2.09008 2.09327 2.08407 2.09890 2.10019 -0.77991 -2.92646 1.31594 1.43481 -0.71174 -2.75253 -2.81975 1.31688 -0.72391 0.23334 -2.90428 -1.96858 1.17698 2.26723 -0.87039 1.46517 -1.63947 -2.62761 0.55094 -0.56912 2.60942 1.07823 -1.02817 -3.07431 -3.06916 1.10762 -0.93852 -1.01364 -3.12005 1.11701 -0.77481 -2.90909 1.34695 1.32711 -0.80717 -2.83432 -2.90702 1.24189 -0.78526 0.23571 -2.90527 2.37720 -0.76378 -1.89365 1.24856 0.04070 -3.10151 -3.10498 0.03599 -3.10036 0.04555 0.00569 -3.13159 3.09998 -0.05720 -0.00509 3.12092 -0.00168 -3.13805 3.13558 -0.00080 0.00049 3.13914 -3.12535 0.01330 -0.00303 -3.13813 3.13334 -0.00177 0.00362 3.13872 -3.13503 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000051 0.007662 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258738e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 2 5 6 13 3 14 15 4 16 17 7 18 19 7 20 8 9 21 10 22 11 23 12 24 12 25 26 1.5634 1.5223 1.5384 1.1109 1.5446 1.1063 1.1087 1.5476 1.1073 1.1066 1.5191 1.1088 1.1115 1.36 1.0993 1.4201 1.4183 1.0997 1.412 1.0981 1.4141 1.0962 1.4151 1.0963 1.4134 1.0964 1.096 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 5 5 6 1 1 1 3 3 14 2 2 2 4 4 16 3 3 3 7 7 18 1 1 7 1 1 8 4 4 5 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 13 6 13 13 3 14 15 14 15 15 4 16 17 16 17 17 7 18 19 18 19 19 7 20 20 8 9 9 5 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 110.548 111.748 107.0459 113.1017 107.568 106.4705 111.592 109.6179 108.5918 110.6671 108.92 107.3311 110.609 109.1692 110.2658 109.5894 110.1497 106.9805 111.8329 110.3045 110.0167 109.5698 109.3093 105.6152 124.0098 116.3868 119.6029 119.5026 122.1656 118.2994 123.6353 117.1325 119.2323 121.0878 119.2813 119.6305 120.8274 119.052 120.1144 120.0671 119.9115 120.0207 120.3117 119.7476 119.9404 119.4055 120.2597 120.3334 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 6 6 13 13 13 2 2 6 6 13 13 2 2 5 5 13 13 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 18 18 19 19 1 1 20 20 1 1 9 9 1 1 8 8 6 6 22 22 6 6 23 23 8 8 24 24 9 9 25 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 14 15 3 14 15 3 14 15 7 20 7 20 7 20 8 9 8 9 8 9 4 16 17 4 16 17 4 16 17 7 18 19 7 18 19 7 18 19 5 21 5 21 5 21 4 21 4 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 -44.7128 -167.6713 75.3563 82.2046 -40.7538 -157.7263 -161.5903 75.4512 -41.5212 13.3682 -166.3751 -112.7954 67.4613 129.9224 -49.8209 84.0867 -93.8061 -150.3923 31.7148 -32.4677 149.6395 61.8204 -58.8405 -176.0955 -175.8215 63.5175 -53.7375 -58.0555 -178.7164 64.0286 -44.4039 -166.611 77.2691 76.0064 -46.2006 -162.3206 -166.5561 71.2369 -44.8831 13.4569 -166.5118 136.0836 -43.8852 -108.6226 71.4087 2.3827 -177.6492 -177.8818 2.0863 -177.6362 2.6108 0.338 -179.415 177.6173 -3.2958 -0.2998 178.7871 -0.0978 -179.8132 179.6544 -0.061 0.0224 179.8389 -179.0548 0.7617 -0.1863 -179.7625 179.5288 -0.0474 0.2238 179.7996 -179.5924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544278 0.000000 2.558748 1.528314 0.000000 3.000159 2.530291 1.529874 0.000000 1.509685 2.540457 2.877963 2.501295 0.000000 1.522543 2.536894 3.341057 4.036309 2.529033 0.000000 2.512002 2.870314 2.532975 1.498482 1.340377 3.562195 0.000000 2.523316 3.283637 4.352314 5.259133 3.764438 1.392536 4.870967 0.000000 2.523318 3.429759 3.683675 4.188960 2.890774 1.392565 3.666871 2.415909 0.000000 3.807059 4.527180 5.401147 6.351383 4.893484 2.412068 5.964371 1.394922 2.789757 0.000000 3.806883 4.634121 4.878287 5.497883 4.257905 2.411923 5.029008 2.789662 1.394736 2.416040 0.000000 4.307580 5.083333 5.621242 6.451565 5.091623 2.785037 6.029501 2.415823 2.415903 1.394739 1.394969 0.000000 1.099852 2.139904 3.437411 3.807776 2.094513 2.116234 3.210496 2.618776 3.326063 3.981945 4.478755 4.738715 0.000000 2.196436 1.096568 2.160947 3.477003 3.476974 2.639619 3.914992 2.966723 3.615358 4.094647 4.586367 4.783436 2.631940 0.000000 2.160713 1.098822 2.139054 2.780266 2.936183 3.422646 3.153128 4.032050 4.423935 5.358572 5.659201 6.049557 2.304031 1.756142 0.000000 2.844409 2.157221 1.097082 2.159487 3.185340 3.117622 2.943411 4.152149 3.109214 4.973306 4.142390 4.969101 3.871034 2.481952 3.048507 0.000000 3.503220 2.164010 1.095948 2.159936 3.912496 4.271610 3.450429 5.116670 4.662125 6.136288 5.762608 6.416062 4.254266 2.481413 2.454545 1.758038 0.000000 3.893950 3.452568 2.151466 1.096009 3.277030 4.697225 2.129856 5.973095 4.551601 6.928358 5.747952 6.832367 4.794762 4.279847 3.813071 2.372862 2.574075 0.000000 3.589893 2.934581 2.160925 1.096542 3.117939 4.836491 2.116019 5.964229 5.172828 7.155250 6.510082 7.389209 4.172907 3.886361 2.761518 3.042886 2.386619 1.761818 0.000000 2.232803 3.525969 3.959942 3.477182 1.087271 2.930553 2.093593 4.045841 3.174277 5.066937 4.402145 5.213269 2.469131 4.387563 3.853258 4.185683 4.999618 4.151179 4.030069 0.000000 3.489211 3.949829 3.512422 2.219481 2.095817 4.452234 1.086233 5.781023 4.378755 6.813996 5.672823 6.768297 4.080834 5.000809 4.144978 3.855943 4.347774 2.482240 2.620771 2.392437 0.000000 2.734526 3.301189 4.620599 5.566913 4.115164 2.161168 5.239092 1.086593 3.405039 2.147440 3.876202 3.395985 2.447313 2.879731 3.796248 4.642614 5.267404 6.406747 6.105037 4.416229 6.185094 0.000000 2.760492 3.574503 3.441286 3.616079 2.593495 2.176088 3.043837 3.413829 1.085719 3.874797 2.130102 3.384537 3.700326 4.000569 4.529737 2.837785 4.459694 3.799032 4.661340 2.909668 3.607685 4.323336 0.000000 4.676196 5.301125 6.281130 7.308935 5.850284 3.396694 6.956845 2.154182 3.875824 1.086067 3.400267 2.154021 4.683188 4.734016 6.039950 5.899566 6.932211 7.926591 8.057230 5.996531 7.826384 2.470316 4.960803 0.000000 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 1.17424 0.81400 0.72290 0.63706 0.87357 0.89208 0.89530 0.05313 0.09090 0.07684 1.17427 0.81419 0.72472 0.62695 0.90710 0.88832 0.87677 0.17446 0.17201 0.10680 1.17424 0.81426 0.72277 0.61787 0.89410 0.89352 0.89190 0.13575 0.13620 0.15123 1.17422 0.81424 0.72723 0.62060 0.90447 0.90567 0.88659 0.16287 0.13380 0.10735 1.17440 0.81404 0.74972 0.51235 0.87973 0.83998 0.88638 0.07764 0.13496 0.19446 1.17438 0.81390 0.75901 0.36788 0.90725 0.91228 0.77984 -0.13931 -0.20816 0.15046 1.17442 0.81415 0.75168 0.50916 0.88387 0.85750 0.86092 0.10791 0.16586 0.07171 1.17433 0.81402 0.75098 0.53329 0.92346 0.92265 0.79638 0.06811 0.22408 0.24676 1.17434 0.81397 0.75299 0.53356 0.93535 0.91899 0.78602 0.11635 0.15382 0.21040 1.17438 0.81411 0.75577 0.50554 0.93117 0.91499 0.77912 0.09325 0.06089 0.20374 1.17438 0.81409 0.75579 0.50993 0.92269 0.92252 0.78010 -0.02401 0.15149 0.23792 1.17438 0.81414 0.75484 0.51659 0.93594 0.90442 0.78711 0.13475 0.01303 0.21617 0.51833 0.27464 0.51872 0.25488 0.51891 0.27631 0.51883 0.25879 0.51945 0.27038 0.51746 0.26783 0.51588 0.26866 0.52096 0.24883 0.52173 0.27162 0.52137 0.23720 0.51877 0.22534 0.52133 0.25038 0.52148 0.25048 0.52094 0.24855 -0.5215 0.2691 -0.2827 0.6514 -67.1794 -67.5480 -73.5257 1.0168 0.2039 1.9456 2.2383 1.8697 -4.1080 1.0168 0.2039 1.9456 27.7506 -3.4864 7.6844 7.9221 -1.5742 -9.0390 -1.1472 -2.2646 1.7859 6.9165 -2070.9216 -487.8486 -348.1500 14.1935 -21.4923 2.9959 11.7385 -3.8183 -6.8090 -419.4292 -447.6264 -135.4896 10.0503 -9.4740 0.8559 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:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563355 0.000000 2.570396 1.544561 0.000000 3.053328 2.542353 1.547615 0.000000 1.522312 2.536172 2.879716 2.538859 0.000000 1.538375 2.567667 3.293488 4.048175 2.553776 0.000000 2.546145 2.867274 2.539976 1.519109 1.359953 3.583511 0.000000 2.556375 3.346908 4.340880 5.306010 3.812485 1.420114 4.923297 0.000000 2.588706 3.468996 3.608230 4.195046 2.983007 1.418322 3.726188 2.436825 0.000000 3.865211 4.591830 5.370568 6.395048 4.978987 2.466056 6.040069 1.412045 2.821906 0.000000 3.886372 4.681956 4.796827 5.506760 4.374963 2.463146 5.109645 2.816486 1.414140 2.442130 0.000000 4.391763 5.148840 5.565991 6.484321 5.211546 2.854302 6.122534 2.449175 2.452538 1.415062 1.413376 0.000000 1.110881 2.167099 3.481939 3.902272 2.138309 2.137687 3.283334 2.637603 3.404024 4.029422 4.568866 4.824076 0.000000 2.197553 1.106265 2.194452 3.508515 3.480882 2.673138 3.931803 3.014391 3.663165 4.144206 4.638551 4.842407 2.601412 0.000000 2.185965 1.108675 2.173781 2.754491 2.896017 3.479821 3.096084 4.146486 4.478963 5.474509 5.731525 6.154942 2.364253 1.784295 0.000000 2.793058 2.175979 1.107276 2.184092 3.130339 2.979585 2.921414 4.055004 2.918068 4.854787 3.952546 4.816073 3.841963 2.546227 3.086937 0.000000 3.530977 2.189606 1.106624 2.190808 3.940225 4.216164 3.483739 5.089844 4.552100 6.063875 5.619652 6.297851 4.324514 2.500501 2.540872 1.779435 0.000000 3.963522 3.496794 2.194444 1.108831 3.326799 4.718999 2.160004 6.028337 4.553662 6.975870 5.747154 6.860070 4.899513 4.354720 3.814909 2.444321 2.611216 0.000000 3.660731 2.936827 2.192781 1.111542 3.179678 4.872967 2.158684 6.035522 5.206365 7.220693 6.542762 7.443749 4.296308 3.893109 2.718760 3.089016 2.442400 1.768772 0.000000 2.239032 3.530741 3.970015 3.530023 1.099268 2.956208 2.129514 4.087569 3.287638 5.161265 4.552244 5.358690 2.500020 4.392527 3.826141 4.124225 5.038126 4.210697 4.117035 0.000000 3.533791 3.957404 3.535045 2.245197 2.125950 4.491251 1.099744 5.849277 4.464620 6.913479 5.786875 6.892380 4.163143 5.029655 4.086463 3.854312 4.396942 2.509467 2.665926 2.440289 0.000000 2.741884 3.372173 4.645966 5.628107 4.130870 2.178975 5.277720 1.098089 3.432729 2.175517 3.914550 3.441665 2.417592 2.930679 3.929875 4.595958 5.298852 6.481423 6.190263 4.410309 6.232231 0.000000 2.791625 3.586153 3.352889 3.590544 2.644500 2.173277 3.065532 3.429599 1.096157 3.917963 2.181016 3.445317 3.748717 4.040026 4.533349 2.653136 4.346605 3.774340 4.661897 2.981552 3.657920 4.337299 0.000000 4.732791 5.373087 6.267143 7.363475 5.934236 3.455439 7.036931 2.177043 3.918146 1.096268 3.437540 2.180932 4.720628 4.786631 6.170314 5.806873 6.877504 7.987404 8.131688 6.085082 7.929099 2.501618 5.014169 0.000000 4.764025 5.509984 5.375516 5.950557 5.016663 3.452118 5.573378 3.912829 2.177242 3.437363 1.096367 2.178632 5.526791 5.535260 6.572860 4.424596 6.169471 5.998282 7.037281 5.148707 6.116757 5.010888 2.508142 4.346272 0.000000 5.487678 6.204635 6.561502 7.499053 6.277683 3.950282 7.160708 3.443516 3.446807 2.183261 2.182529 1.095983 5.897456 5.835419 7.219362 5.747512 7.239894 7.805023 8.479758 6.379935 7.894533 4.347575 4.352235 2.515830 2.514080 0.000000 2.0733183 0.5772596 0.5454950 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= 148 148 148 148 148 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 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= 4834 LenP2D= 17052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.62D-04 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 -464.763460379971 -464.844522608311 -0.081062228340 -464.996905773087 -0.152383164776 -464.996258491758 0.000647281330 -465.000412402334 -0.004153910576 -465.001069265579 -0.000656863245 -465.001085548262 -0.000016282683 -465.001089880257 -0.000004331996 -465.001090099839 -0.000000219582 -465.001090498545 -0.000000398706 -465.001090450240 0.000000048306 -465.001090564906 -0.000000114666 -465.001090571120 -0.000000006214 -465.001090571280 -0.000000000159 -465.001090571321 -0.000000000042 -465.001090571332 -0.000000000011 -465.001090571 16 4.630970849932e+02 -2.401512377805e+03 8.121580608640e+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= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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. -2.05157164e-01 1.05874905e-01 -1.11239059e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.003382256 0.003121596 0.004514479 -0.007429561 0.003693491 -0.000153172 0.003395475 -0.001831056 -0.002060585 -0.001755979 -0.001075401 -0.002876789 0.006935249 0.005424436 0.002518614 -0.025189178 -0.000145797 0.008572611 -0.006926959 -0.004212175 -0.004072910 0.006724794 0.008636829 0.001349552 0.002645198 -0.012669226 -0.007712346 0.007643331 0.008949441 0.000787202 0.004006253 -0.008438338 -0.004561181 0.013195653 -0.004784058 -0.003987220 0.001982918 0.006062300 0.004796673 0.006118313 0.002644162 -0.000805665 -0.004651320 0.004095822 0.003593007 0.005006966 -0.004110182 -0.002921375 -0.002692287 0.003905988 -0.005065974 -0.005140430 -0.005432048 -0.004345787 -0.009012218 0.003428568 0.000294003 0.005207793 -0.002166496 0.006155034 -0.005631346 -0.006424549 0.003148548 -0.003098072 0.005870389 0.003279875 -0.008087196 -0.000940851 0.002944818 0.005357097 0.004410698 0.000644507 0.001466615 -0.006295265 -0.002430561 0.006546635 -0.001718277 -0.001605357 0.025189178 0.005860165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.007987648885 -465.008121605818 -0.000133956933 -465.008119075415 0.000002530403 -465.008122853349 -0.000003777933 -465.008150427486 -0.000027574137 -465.008150641751 -0.000000214266 -465.008150585436 0.000000056315 -465.008150765607 -0.000000180171 -465.008150771934 -0.000000006327 -465.008150772015 -0.000000000080 -465.008150772069 -0.000000000055 -465.008150772073 -0.000000000004 -465.008150772 12 4.623919198448e+02 -2.386998910250e+03 8.053117316332e+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= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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 -9.908064 -9.906080 -9.901447 -9.900473 -9.900046 -9.898525 -9.895639 -9.894991 -9.893874 -9.892254 -9.889280 -9.887218 -0.775437 -0.748085 -0.691817 -0.668055 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1.100113 1.119217 1.163576 1.170650 1.184443 1.191673 1.247129 1.257058 1.325500 1.370421 1.413792 1.443690 1.511769 22.317451 22.443420 22.543431 22.561950 22.581948 22.630702 22.651692 22.670126 22.683348 22.708197 22.729256 22.786837 15.955646 15.957487 15.955952 15.955750 15.956350 15.954861 15.954531 15.956816 15.957902 15.956157 15.957960 15.958243 1.441919 1.402431 1.494460 1.578803 1.533978 1.558779 1.464989 1.377281 1.425134 1.438237 1.045654 1.044401 1.100462 1.209886 1.175674 1.243283 1.128880 1.190507 1.276693 1.155295 1.176829 1.177610 1.018672 1.291156 1.352291 1.258449 1.320589 1.323668 1.134049 1.191494 1.186754 1.358895 1.410824 1.405222 1.430145 1.135920 1.171503 1.169559 1.097380 1.107849 1.131307 1.155547 1.177769 1.162864 1.165306 1.176915 1.367562 1.174344 1.418759 1.250514 1.346360 1.307843 1.341796 0.987535 1.268085 1.169374 1.191312 1.312406 1.244770 1.222010 1.285595 1.296620 1.299927 1.504931 1.301245 1.725007 1.462472 1.914113 1.583234 1.535720 1.644332 1.589841 1.588441 1.856903 1.786790 1.959329 1.920488 1.924400 2.028176 1.789200 1.931393 2.580659 2.002698 2.303239 1.884131 1.843299 1.978981 1.908115 2.002777 2.154123 2.392246 2.328502 2.955255 2.503793 1.920972 2.138878 2.123773 2.316843 2.252462 2.824581 2.950125 2.937466 2.957357 3.008480 2.858191 2.885212 3.075883 3.058265 3.055846 2.993081 2.774504 2.725000 2.652428 2.656640 2.633648 2.656266 2.665029 2.705781 2.628015 2.711048 2.737511 2.923152 2.782194 2.936505 57.409079 57.404914 57.411078 57.406716 57.407174 57.403444 57.390993 57.393731 57.396078 57.395831 57.379022 57.382707 4.623919198448D+02 PT535.200S 2017-06-14T02:47:43.000+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 -0.230024 -0.465591 -0.431852 -0.437037 -0.263657 0.482462 -0.197177 -0.454052 -0.395794 -0.232970 -0.244897 -0.251372 0.207032 0.226399 0.204778 0.222378 0.210171 0.214710 0.215457 0.230219 0.206651 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0.99739 1.03171 1.05316 1.06726 1.08578 1.10011 1.11922 1.16358 1.17065 1.18444 1.19167 1.24713 1.25706 1.32550 1.37042 1.41379 1.44369 1.51177 22.31745 22.44342 22.54343 22.56195 22.58195 22.63070 22.65169 22.67013 22.68335 22.70820 22.72926 22.78684 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 -9.90806 -9.90608 -9.90145 -9.90047 -9.90005 -9.89853 -9.89564 -9.89499 -9.89387 -9.89225 -9.88928 -9.88722 -0.77544 -0.74808 -0.69182 -0.66806 -0.66279 -0.64362 -0.56333 -0.54389 -0.52895 -0.51792 -0.46386 -0.44087 -0.43347 -0.40537 -0.39716 -0.38761 -0.36864 -0.36622 -0.35735 -0.34547 -0.34036 -0.32757 -0.31287 -0.30360 -0.29289 -0.27561 -0.27214 -0.26264 -0.21991 -0.21521 -0.20607 -0.03464 -0.03047 -0.00940 0.09430 0.10058 0.10310 0.11120 0.11622 0.12205 0.13457 0.13964 0.14439 0.14740 0.15507 0.15928 0.17129 0.17353 0.18602 0.19533 0.20828 0.21245 0.21474 0.22317 0.23026 0.25565 0.25737 0.27129 0.27758 0.28362 0.29085 0.30274 0.31106 0.32263 0.33062 0.33984 0.34878 0.35971 0.36557 0.37004 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0.00035 -0.00034 -0.00009 -0.00608 0.00124 -0.00206 -0.00051 -0.00087 -0.00653 -0.00385 0.00118 0.00021 -0.00413 -0.04919 0.04229 0.06035 -0.03440 -0.00633 -0.00019 0.08864 -0.00732 0.01274 -0.11737 -0.03577 0.00536 0.03434 -0.14189 -0.00828 0.04852 0.04488 -0.01320 0.00160 -0.00233 -0.00871 -0.00476 -0.00190 0.02760 0.06506 -0.14581 0.68997 0.17485 0.09965 0.12759 -0.55105 -0.00173 0.36228 0.02975 0.29730 0.23920 -0.21943 0.09039 -0.39820 0.05609 0.28065 0.02049 0.62527 0.07009 -0.52803 -0.10671 0.78045 -0.71271 0.05679 -0.46696 0.24025 0.20382 0.11217 -0.25387 -0.06415 -0.30026 0.12794 -0.87423 -0.58255 -2.09649 0.52925 -1.45013 -0.70990 0.29050 0.00948 0.46405 -0.33682 -0.01332 -0.08752 0.28680 0.55509 0.49258 0.42579 0.10356 0.58531 0.11421 -0.98937 -0.34141 0.42829 -0.17110 -3.36135 1.31613 0.24458 0.61833 0.87238 0.71980 -0.34504 -0.04942 0.14996 0.11361 0.17719 -0.63316 -0.22925 -0.11277 -0.07848 0.81109 -0.45871 -0.19438 0.80630 0.58201 -0.04604 -0.12766 1.94861 -1.09167 -1.53912 0.53004 -0.10782 2.14218 1.94990 -1.59049 0.23145 -0.36973 0.19635 -2.06694 -0.09336 0.03373 -0.11386 0.00550 -0.03869 0.01571 -0.01739 0.01238 0.03052 -0.06257 0.01187 -0.04136 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 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 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 1.17429 0.81402 0.72115 0.65864 0.86272 0.88491 0.88884 0.05726 0.10016 0.08557 1.17432 0.81421 0.72381 0.64099 0.90221 0.88042 0.86624 0.17571 0.16675 0.09988 1.17428 0.81427 0.72143 0.63662 0.88764 0.88532 0.88542 0.13264 0.13606 0.15231 1.17428 0.81426 0.72501 0.64289 0.89486 0.90018 0.87415 0.16193 0.14371 0.10596 1.17444 0.81408 0.74960 0.52426 0.86743 0.83256 0.88423 0.07452 0.13585 0.18713 1.17444 0.81395 0.75732 0.40484 0.89473 0.89722 0.77460 -0.12643 -0.20237 0.14443 1.17447 0.81418 0.75173 0.52831 0.87231 0.84592 0.85812 0.11251 0.17190 0.06082 1.17439 0.81405 0.75088 0.55326 0.91112 0.90751 0.79411 0.06521 0.21599 0.24894 1.17439 0.81401 0.75230 0.55384 0.92484 0.90630 0.78167 0.11120 0.15140 0.21305 1.17442 0.81415 0.75528 0.52089 0.92058 0.90219 0.78004 0.09547 0.06470 0.19835 1.17442 0.81413 0.75511 0.52560 0.90847 0.91228 0.78266 -0.01936 0.14754 0.23690 1.17442 0.81418 0.75457 0.53375 0.92616 0.89143 0.78566 0.12906 0.02176 0.21563 0.51366 0.28055 0.51478 0.26781 0.51409 0.28283 0.51427 0.26042 0.51497 0.27921 0.51225 0.27565 0.50986 0.27842 0.51580 0.26170 0.51568 0.28478 0.51660 0.25346 0.51415 0.23869 0.51647 0.26090 0.51647 0.26129 0.51615 0.25781 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 -0.247569 -0.444524 -0.426001 -0.437214 -0.244084 0.467271 -0.190280 -0.435461 -0.382990 -0.226064 -0.237742 -0.246623 0.205783 0.217408 0.203082 0.225310 0.205819 0.212096 0.211723 0.222505 0.199540 0.229940 0.247164 0.222626 0.222243 0.226042 0.00000 -1.97208451e-01 9.62217001e-02 -1.09330338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5013 0.2446 -0.2779 0.6231 -67.0325 -68.0023 -73.7528 1.2512 0.0881 2.2651 2.5633 1.5935 -4.1569 1.2512 0.0881 2.2651 29.2107 -3.7563 8.2032 7.9838 -2.3424 -10.7159 -0.7236 -2.4609 1.8447 7.6833 -2093.6234 -490.0755 -370.4758 17.2543 -11.3196 1.0745 5.3657 9.6210 -15.4247 -425.4310 -456.2617 -138.3369 8.9894 -5.7122 -0.3378 0 -465.0081508 5.647E-9 9.028E-5 1.9057826,1.1847579,-3.0905405,0.930208,0.065489,1.6840404 C01 [X(C12H14)] -0.1972085 0.0962217 -0.1093303 @ 0.000382962 -0.000164958 0.000128399 -0.000010775 0.000028159 -0.000319207 -0.000145509 0.000112544 -0.000008649 0.000043690 -0.000130185 -0.000105273 0.000130523 0.000059117 0.000071883 -0.000159151 0.000067728 0.000086226 -0.000145384 0.000069533 -0.000022874 -0.000056213 0.000116092 0.000027799 -0.000122076 0.000001276 0.000070338 0.000033529 0.000023867 -0.000037511 -0.000040693 -0.000064807 -0.000010904 0.000071447 0.000003514 0.000046297 -0.000043271 0.000010778 -0.000020813 -0.000109190 -0.000122450 0.000110733 -0.000026760 0.000057737 0.000081901 0.000020673 0.000018980 -0.000089982 0.000048947 -0.000125128 0.000044804 -0.000001763 0.000062055 0.000036046 0.000124227 -0.000004236 0.000106637 -0.000048845 0.000013598 -0.000058034 0.000043299 0.000007837 -0.000055185 0.000000330 -0.000042491 -0.000033364 0.000041550 -0.000014071 -0.000035871 -0.000007395 -0.000041975 -0.000001232 0.000010175 0.000033809 0.000007163 -0.000034326 0.000023677 -0.000019326 144.1284 AuxInfo=1/0/N:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000085820 EM64L-G09RevD.01 14-Jun-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:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4285.inp" -scrdir="/scratch/" chk=000085820-Freq.chk nprocshared=8 mem=31GB #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 000085820 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| 0.000405 0.000113 0.021142 0.007614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.272333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.2870862755 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:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563355 0.000000 2.570396 1.544561 0.000000 3.053329 2.542353 1.547616 0.000000 1.522312 2.536173 2.879716 2.538859 0.000000 1.538374 2.567667 3.293488 4.048175 2.553776 0.000000 2.546145 2.867275 2.539976 1.519109 1.359953 3.583510 0.000000 2.556375 3.346907 4.340879 5.306011 3.812485 1.420114 4.923297 0.000000 2.588705 3.468997 3.608230 4.195047 2.983008 1.418322 3.726188 2.436825 0.000000 3.865211 4.591830 5.370568 6.395048 4.978986 2.466056 6.040069 1.412045 2.821906 0.000000 3.886372 4.681956 4.796827 5.506761 4.374964 2.463147 5.109646 2.816486 1.414141 2.442130 0.000000 4.391763 5.148840 5.565991 6.484322 5.211546 2.854302 6.122534 2.449176 2.452538 1.415062 1.413376 0.000000 1.110881 2.167099 3.481939 3.902272 2.138308 2.137687 3.283334 2.637604 3.404025 4.029422 4.568867 4.824077 0.000000 2.197553 1.106264 2.194452 3.508516 3.480882 2.673138 3.931803 3.014391 3.663166 4.144205 4.638551 4.842407 2.601412 0.000000 2.185966 1.108676 2.173782 2.754491 2.896017 3.479821 3.096085 4.146486 4.478963 5.474509 5.731526 6.154942 2.364253 1.784296 0.000000 2.793058 2.175979 1.107275 2.184092 3.130338 2.979585 2.921413 4.055004 2.918068 4.854787 3.952546 4.816073 3.841963 2.546227 3.086938 0.000000 3.530977 2.189605 1.106624 2.190808 3.940225 4.216163 3.483738 5.089844 4.552100 6.063875 5.619652 6.297851 4.324514 2.500501 2.540872 1.779435 0.000000 3.963523 3.496795 2.194444 1.108831 3.326799 4.718999 2.160004 6.028337 4.553663 6.975870 5.747155 6.860071 4.899513 4.354721 3.814909 2.444321 2.611216 0.000000 3.660732 2.936828 2.192782 1.111542 3.179678 4.872967 2.158684 6.035522 5.206365 7.220693 6.542763 7.443749 4.296308 3.893110 2.718760 3.089016 2.442400 1.768772 0.000000 2.239033 3.530742 3.970016 3.530024 1.099269 2.956208 2.129515 4.087569 3.287638 5.161264 4.552244 5.358690 2.500020 4.392527 3.826142 4.124225 5.038127 4.210698 4.117036 0.000000 3.533791 3.957404 3.535045 2.245197 2.125950 4.491251 1.099744 5.849277 4.464620 6.913479 5.786875 6.892380 4.163142 5.029655 4.086463 3.854311 4.396941 2.509467 2.665926 2.440289 0.000000 2.741884 3.372173 4.645966 5.628108 4.130870 2.178975 5.277720 1.098089 3.432729 2.175517 3.914550 3.441665 2.417593 2.930679 3.929875 4.595958 5.298852 6.481424 6.190264 4.410309 6.232231 0.000000 2.791625 3.586154 3.352889 3.590545 2.644500 2.173277 3.065532 3.429598 1.096157 3.917962 2.181016 3.445317 3.748717 4.040026 4.533350 2.653136 4.346604 3.774341 4.661898 2.981552 3.657921 4.337299 0.000000 4.732791 5.373086 6.267143 7.363475 5.934236 3.455440 7.036931 2.177043 3.918146 1.096269 3.437541 2.180933 4.720628 4.786631 6.170314 5.806874 6.877504 7.987405 8.131688 6.085083 7.929099 2.501617 5.014169 0.000000 4.764025 5.509985 5.375516 5.950557 5.016663 3.452119 5.573378 3.912829 2.177243 3.437363 1.096367 2.178632 5.526792 5.535260 6.572861 4.424596 6.169471 5.998282 7.037282 5.148707 6.116758 5.010888 2.508142 4.346273 0.000000 5.487678 6.204635 6.561502 7.499053 6.277683 3.950282 7.160708 3.443517 3.446807 2.183261 2.182529 1.095983 5.897457 5.835418 7.219362 5.747513 7.239894 7.805023 8.479758 6.379935 7.894533 4.347575 4.352234 2.515831 2.514080 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:12,4,10,11,7,3,8,9,5,2,6,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3/rA:26CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s1;s4s5;s6;s6;s8;s9;s10s11;s1;s2;s2;s3;s3;s4;s4;s5;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0733181 0.5772596 0.5454950 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= 4834 LenP2D= 17052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.62D-04 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 -464.791696108076 -464.864620477809 -0.072924369733 -465.004834391434 -0.140213913625 -465.004276759394 0.000557632039 -465.007518849222 -0.003242089828 -465.008192158741 -0.000673309518 -465.008207248054 -0.000015089314 -465.008211796774 -0.000004548719 -465.008210620978 0.000001175795 -465.008210784086 -0.000000163108 -465.008210794498 -0.000000010412 -465.008210852724 -0.000000058227 -465.008210860456 -0.000000007731 -465.008210860606 -0.000000000151 -465.008210860648 -0.000000000042 -465.008210860639 0.000000000010 -465.008210861 16 4.623916043015e+02 -2.386998317292e+03 8.053114158542e+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= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 2.55D+02 6.69D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.57D-15 1.23D-09 XBig12= 4.55D+01 1.57D+00. 78 vectors produced by pass 2 Test12= 5.57D-15 1.23D-09 XBig12= 1.62D-01 4.69D-02. 78 vectors produced by pass 3 Test12= 5.57D-15 1.23D-09 XBig12= 2.59D-05 6.03D-04. 40 vectors produced by pass 4 Test12= 5.57D-15 1.23D-09 XBig12= 7.10D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 5.57D-15 1.23D-09 XBig12= 4.42D-13 4.93D-08. 2 vectors produced by pass 6 Test12= 5.57D-15 1.23D-09 XBig12= 3.07D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.975 6.367 115.594 -2.255 6.589 85.603 272.489 18.835 229.966 -4.524 26.609 141.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.800S 2017-06-14T02:50:21.000+02:00 -9.90807 -9.90608 -9.90146 -9.90048 -9.90006 -9.89854 -9.89565 -9.89500 -9.89387 -9.89226 -9.88929 -9.88722 -0.77545 -0.74810 -0.69182 -0.66806 -0.66278 -0.64362 -0.56333 -0.54390 -0.52896 -0.51793 -0.46386 -0.44088 -0.43349 -0.40537 -0.39716 -0.38761 -0.36864 -0.36622 -0.35735 -0.34548 -0.34035 -0.32757 -0.31288 -0.30360 -0.29289 -0.27561 -0.27215 -0.26264 -0.21991 -0.21521 -0.20607 -0.03465 -0.03047 -0.00940 0.09430 0.10058 0.10308 0.11120 0.11622 0.12205 0.13456 0.13964 0.14439 0.14740 0.15507 0.15928 0.17129 0.17353 0.18602 0.19533 0.20827 0.21245 0.21474 0.22318 0.23026 0.25565 0.25735 0.27126 0.27758 0.28361 0.29082 0.30271 0.31107 0.32263 0.33060 0.33981 0.34880 0.35970 0.36558 0.37003 0.37482 0.38333 0.39333 0.40103 0.40814 0.41543 0.42810 0.43595 0.43959 0.45425 0.45681 0.46804 0.47707 0.50284 0.50614 0.51219 0.55327 0.56779 0.57839 0.59107 0.62581 0.63131 0.64040 0.66628 0.67822 0.69787 0.73264 0.75321 0.81569 0.87360 0.89333 0.91470 0.93520 0.96068 0.96974 0.97275 0.99736 1.03172 1.05313 1.06728 1.08577 1.10011 1.11919 1.16358 1.17064 1.18445 1.19167 1.24712 1.25706 1.32549 1.37042 1.41378 1.44369 1.51178 22.31744 22.44341 22.54342 22.56195 22.58194 22.63070 22.65169 22.67012 22.68334 22.70819 22.72925 22.78683 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 -0.247515 -0.444756 -0.425945 -0.436915 -0.244011 0.467268 -0.190455 -0.435543 -0.382866 -0.226052 -0.237755 -0.246631 0.205749 0.217439 0.203127 0.225282 0.205800 0.212045 0.211653 0.222498 0.199556 0.229969 0.247153 0.222631 0.222240 0.226036 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 -0.041766 -0.024191 0.005137 -0.013217 -0.021514 0.467268 0.009101 -0.205574 -0.135713 -0.003421 -0.015515 -0.020595 0.00000 -1.96472077e-01 8.05080216e-02 -1.22392042e-01 1.59975467e+02 6.36728726e+00 1.15594252e+02 -2.25505976e+00 6.58902515e+00 8.56025659e+01 -18.7995 -6.1114 -0.0007 -0.0004 -0.0003 17.3902 46.9021 67.4561 108.3987 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 46.4671 67.4376 108.1813 195.8286 235.6652 279.3969 341.3268 396.0796 406.2740 442.6587 506.2857 535.5129 596.8710 616.6760 701.4633 707.6710 727.2273 763.8358 786.8854 829.1918 856.7793 878.2795 891.3233 920.4096 930.3855 978.5368 985.0758 987.5079 990.2370 995.7617 1025.9305 1042.7302 1074.7518 1080.5695 1093.3524 1134.8593 1141.2605 1170.7026 1186.8839 1196.5420 1234.1835 1244.6282 1267.5214 1294.3245 1328.2244 1331.3217 1336.5667 1347.7708 1382.0374 1385.1448 1438.3262 1453.8544 1464.4891 1469.9283 1480.2723 1590.1565 1610.6512 1668.6899 2950.5458 2954.9130 2981.0593 2983.5527 3005.2997 3039.8363 3047.2430 3086.2680 3107.6889 3118.7295 3119.4581 3132.0035 3142.1577 3159.3555 3.5543 3.4220 3.2818 2.8240 2.4988 3.2733 2.3817 3.2404 2.8540 2.4146 3.7165 3.3114 2.6699 6.3259 2.5721 1.8071 1.6110 1.9140 2.0944 3.3998 1.2510 1.5761 2.4285 1.8007 1.8333 1.4189 1.8071 1.6279 5.4594 1.3798 2.2649 1.7226 1.7088 1.6843 1.9965 1.1247 1.1854 1.0546 1.1109 1.9002 1.2470 1.2473 1.5166 1.5786 1.3030 1.3431 1.4911 1.5178 7.0332 1.5741 2.1904 1.0914 1.1023 1.0939 2.1644 6.0785 6.0825 6.7137 1.0638 1.0798 1.0634 1.0666 1.0911 1.0991 1.1041 1.0837 1.0872 1.0982 1.0861 1.0912 1.0955 1.1014 0.0045 0.0092 0.0226 0.0638 0.0818 0.1505 0.1635 0.2995 0.2776 0.2788 0.5613 0.5595 0.5604 1.4174 0.7457 0.5332 0.5020 0.6580 0.7641 1.3772 0.5411 0.7163 1.1367 0.8988 0.9350 0.8005 1.0332 0.9353 3.1541 0.8061 1.4045 1.1035 1.1629 1.1587 1.4062 0.8535 0.9096 0.8516 0.9220 1.6029 1.1192 1.1384 1.4356 1.5582 1.3544 1.4026 1.5694 1.6244 7.9149 1.7794 2.6699 1.3592 1.3929 1.3925 2.7943 9.0558 9.2968 11.0145 5.4566 5.5548 5.5681 5.5937 5.8062 5.9838 6.0404 6.0815 6.1862 6.2934 6.2271 6.3066 6.3726 6.4770 0.0127 0.1542 0.4758 0.2337 1.2685 0.2840 1.4450 0.2975 0.0769 3.3643 5.1598 9.1174 6.1672 0.1989 18.0374 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