Gaussian 09 GINC-KIMIK2068 CBGUSER 000102957 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4038.inp" -scrdir="/scratch/" chk=000102957.chk nprocshared=4 mem=3GB #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 000102957 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 3 4 10 6 11 5 12 13 7 14 15 16 17 18 8 19 20 9 21 22 23 24 25 1.4267 1.4334 1.4927 1.4975 1.0805 1.4809 1.0801 1.5286 1.0964 1.0975 1.5291 1.0971 1.0971 1.0945 1.0943 1.0952 1.5285 1.0967 1.0969 1.5205 1.0963 1.0962 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 3 3 4 1 1 2 2 6 2 2 2 5 5 12 4 4 4 7 7 14 3 3 3 16 16 17 5 5 5 8 8 19 7 7 7 9 9 21 8 8 8 23 23 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 10 4 10 10 6 11 6 11 11 5 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 113.1504 118.7477 119.581 120.3414 114.4563 113.7884 118.5498 119.6339 120.4486 114.2781 111.7902 108.6037 110.4916 109.7101 109.3898 106.7207 111.4058 109.442 109.7175 109.9167 109.5824 106.6604 110.1625 110.0948 112.4289 108.0236 107.971 108.0247 111.3366 109.6684 109.4884 109.6137 109.5108 107.1277 111.4761 109.8906 109.8511 109.063 109.2287 107.2302 110.9946 110.257 111.0087 108.09 108.3122 108.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 1 1 1 3 3 3 10 10 10 1 1 1 2 2 2 11 11 11 2 2 2 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 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 6 11 6 11 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 7 14 15 7 14 15 7 14 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 158.1721 6.1517 6.0615 -145.9589 -150.0011 88.8138 -27.9217 -83.9472 154.8677 38.1322 69.7261 -51.459 -168.1945 83.9071 -157.0605 -36.5661 149.7309 -91.2367 29.2577 -56.6089 62.4236 -177.082 178.3658 -59.8722 56.8379 -61.0923 60.6697 177.3799 55.6563 177.4183 -65.8715 178.6488 -59.8629 57.4112 57.1625 178.6509 -64.0751 -59.7448 61.7435 179.0176 -178.6415 -57.6048 60.1396 59.8383 -179.125 -61.3807 -57.417 63.6198 -178.6359 -60.1879 -179.9332 60.3345 178.2935 58.5483 -61.184 61.3929 -58.3523 -178.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3507 LenP2D= 12147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.73D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00364 0.00386 0.00390 0.00493 0.00945 0.02282 0.02536 0.03488 0.03518 0.03558 0.03636 0.03759 0.04830 0.04848 0.04884 0.05011 0.05544 0.05617 0.05998 0.06013 0.08253 0.08384 0.08435 0.08453 0.12010 0.12243 0.12264 0.12279 0.12606 0.13282 0.15503 0.15693 0.15886 0.16000 0.16002 0.16083 0.16190 0.16329 0.21407 0.21871 0.21893 0.21952 0.23109 0.28352 0.29549 0.29690 0.30060 0.30747 0.31201 0.31579 0.33373 0.33909 0.33989 0.34014 0.34020 0.34042 0.34083 0.34105 0.34145 0.34222 0.34260 0.34285 0.34306 0.34421 0.34683 0.35778 0.35961 0.38134 RFO step: Lambda=-2.14526697D-08. 1 2 0.00054569 0.00000024 0.00000022 0.00000007 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 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 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 2.86907 2.87159 2.83454 2.86596 2.08177 2.86021 2.08016 2.92697 2.09493 2.09253 2.91992 2.09771 2.09662 2.08815 2.09143 2.08603 2.92092 2.09759 2.09778 2.91785 2.09615 2.09620 2.09082 2.08914 2.09082 2.03596 1.96096 2.13885 2.03596 2.01990 2.02642 1.95616 2.14303 2.03385 2.02533 1.95762 1.90628 1.90325 1.91232 1.92147 1.86029 1.96908 1.91150 1.90894 1.90575 1.90922 1.85591 1.93568 1.93070 1.93055 1.88628 1.88510 1.89403 1.97540 1.90859 1.90789 1.90715 1.90705 1.85382 1.97067 1.90525 1.90560 1.91187 1.91220 1.85462 1.93725 1.94631 1.93706 1.88142 1.87789 1.88112 2.65098 -0.05191 -0.03186 -2.73475 -2.86381 1.29584 -0.73080 -1.63375 2.52590 0.49927 1.05297 -1.07056 -3.09720 1.32650 -2.86388 -0.76473 2.55111 -1.63927 0.45988 -1.02722 1.06559 -3.11844 -3.10441 -0.97788 1.04963 -0.98434 1.14219 -3.11348 1.05616 -3.10049 -1.07298 -3.13748 -1.00696 1.01581 1.01593 -3.13673 -1.11396 -1.00850 1.12202 -3.13840 -3.14116 -1.01020 1.01039 1.01070 -3.14153 -1.12094 -1.01079 1.12016 3.14075 -1.04276 -3.14087 1.04472 3.11319 1.01508 -1.08251 1.08517 -1.01294 -3.11054 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00015 0.00004 0.00021 0.00004 -0.00007 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00000 0.00004 0.00003 0.00003 0.00000 0.00003 0.00010 -0.00004 0.00001 0.00005 -0.00008 0.00008 -0.00007 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 -0.00012 0.00000 0.00014 0.00002 -0.00003 0.00000 0.00008 -0.00003 0.00000 -0.00002 -0.00009 -0.00004 -0.00017 0.00012 0.00006 0.00015 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00023 -0.00024 -0.00017 -0.00017 -0.00003 -0.00001 0.00005 0.00004 0.00006 0.00012 0.00000 0.00003 0.00009 -0.00028 -0.00022 -0.00018 -0.00025 -0.00019 -0.00015 -0.00023 -0.00017 -0.00012 0.00011 0.00005 0.00007 0.00007 0.00001 0.00003 0.00018 0.00012 0.00014 -0.00040 -0.00036 -0.00043 -0.00036 -0.00032 -0.00039 -0.00032 -0.00028 -0.00035 -0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00008 0.00000 0.00002 -0.00003 0.00010 0.00009 0.00007 0.00010 0.00009 0.00007 0.00012 0.00010 0.00008 -0.00004 0.00002 -0.00005 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00013 0.00004 0.00001 0.00001 -0.00010 -0.00004 0.00005 0.00006 0.00002 -0.00006 -0.00003 -0.00010 0.00003 0.00008 0.00002 -0.00001 0.00009 0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00008 -0.00010 0.00011 0.00005 0.00002 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00001 -0.00002 -0.00010 -0.00013 0.00014 0.00010 0.00023 0.00021 0.00026 0.00033 0.00031 0.00036 0.00012 0.00010 0.00015 -0.00067 -0.00074 -0.00071 -0.00069 -0.00075 -0.00073 -0.00063 -0.00070 -0.00068 -0.00008 -0.00002 -0.00006 -0.00016 -0.00011 -0.00015 -0.00011 -0.00006 -0.00010 -0.00046 -0.00045 -0.00048 -0.00054 -0.00053 -0.00056 -0.00045 -0.00045 -0.00048 -0.00024 -0.00024 -0.00025 -0.00022 -0.00022 -0.00023 -0.00022 -0.00022 -0.00023 0.00015 0.00014 0.00012 0.00013 0.00013 0.00011 0.00018 0.00017 0.00015 -0.00005 0.00004 -0.00007 0.00011 0.00005 0.00018 0.00003 -0.00006 0.00000 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00023 0.00000 0.00001 0.00006 -0.00017 0.00004 -0.00002 0.00005 0.00006 -0.00009 -0.00004 -0.00013 -0.00009 0.00009 0.00017 0.00001 0.00006 0.00003 0.00006 -0.00005 -0.00005 -0.00006 -0.00018 -0.00015 -0.00006 0.00016 0.00008 0.00016 0.00008 -0.00003 -0.00003 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00033 -0.00037 -0.00003 -0.00008 0.00019 0.00020 0.00031 0.00036 0.00037 0.00048 0.00012 0.00013 0.00024 -0.00095 -0.00096 -0.00089 -0.00094 -0.00094 -0.00088 -0.00086 -0.00086 -0.00080 0.00004 0.00003 0.00001 -0.00010 -0.00010 -0.00012 0.00006 0.00006 0.00004 -0.00086 -0.00082 -0.00091 -0.00090 -0.00086 -0.00095 -0.00077 -0.00073 -0.00082 -0.00025 -0.00023 -0.00029 -0.00027 -0.00025 -0.00031 -0.00022 -0.00020 -0.00026 0.00025 0.00023 0.00019 0.00023 0.00021 0.00017 0.00030 0.00028 0.00023 2.86902 2.87163 2.83447 2.86608 2.08182 2.86039 2.08019 2.92691 2.09493 2.09254 2.91995 2.09774 2.09663 2.08815 2.09138 2.08604 2.92092 2.09761 2.09780 2.91787 2.09617 2.09621 2.09083 2.08915 2.09082 2.03619 1.96096 2.13886 2.03602 2.01973 2.02646 1.95613 2.14308 2.03392 2.02525 1.95757 1.90615 1.90316 1.91241 1.92163 1.86031 1.96914 1.91153 1.90901 1.90570 1.90917 1.85585 1.93550 1.93055 1.93049 1.88645 1.88518 1.89418 1.97548 1.90856 1.90786 1.90715 1.90706 1.85377 1.97071 1.90524 1.90562 1.91187 1.91221 1.85457 1.93722 1.94637 1.93705 1.88143 1.87786 1.88113 2.65065 -0.05229 -0.03190 -2.73483 -2.86362 1.29604 -0.73049 -1.63339 2.52627 0.49974 1.05310 -1.07043 -3.09696 1.32555 -2.86484 -0.76562 2.55017 -1.64021 0.45901 -1.02808 1.06472 -3.11924 -3.10438 -0.97785 1.04964 -0.98444 1.14209 -3.11360 1.05622 -3.10044 -1.07294 -3.13834 -1.00777 1.01490 1.01503 -3.13758 -1.11491 -1.00927 1.12130 -3.13922 -3.14141 -1.01043 1.01010 1.01043 3.14141 -1.12125 -1.01101 1.11996 3.14049 -1.04251 -3.14064 1.04491 3.11343 1.01529 -1.08234 1.08546 -1.01267 -3.11030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.002305 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.223620e-08 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 3 4 10 6 11 5 12 13 7 14 15 16 17 18 8 19 20 9 21 22 23 24 25 1.5182 1.5196 1.5 1.5166 1.1016 1.5136 1.1008 1.5489 1.1086 1.1073 1.5452 1.1101 1.1095 1.105 1.1067 1.1039 1.5457 1.11 1.1101 1.5441 1.1092 1.1093 1.1064 1.1055 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 3 4 1 1 2 2 6 2 2 2 5 5 12 4 4 4 7 7 14 3 3 3 16 16 17 5 5 5 8 8 19 7 7 7 9 9 21 8 8 8 23 23 24 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 10 4 10 10 6 11 6 11 11 5 12 13 12 13 13 7 14 15 14 15 15 16 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 116.652 112.3546 122.5471 116.652 115.7318 116.1055 112.0795 122.7866 116.5313 116.0431 112.1632 109.2216 109.048 109.568 110.0919 106.5869 112.8197 109.521 109.3743 109.1917 109.3904 106.3358 110.9062 110.6209 110.6126 108.0761 108.0082 108.5197 113.1821 109.3539 109.3142 109.2716 109.2658 106.2158 112.9113 109.1628 109.1829 109.5418 109.5612 106.2619 110.9965 111.5154 110.9855 107.7976 107.595 107.78 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 1 1 1 3 3 3 10 10 10 1 1 1 2 2 2 11 11 11 2 2 2 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 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 6 11 6 11 5 12 13 5 12 13 5 12 13 16 17 18 16 17 18 16 17 18 7 14 15 7 14 15 7 14 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 151.8897 -2.9745 -1.8256 -156.6897 -164.0841 74.2462 -41.8715 -93.6068 144.7235 28.6058 60.3309 -61.3388 -177.4565 76.0028 -164.0884 -43.8156 146.1677 -93.9235 26.3494 -58.8553 61.0536 -178.6736 -177.8699 -56.0285 60.1395 -56.3986 65.4428 -178.3892 60.5134 -177.6452 -61.4772 -179.7644 -57.6943 58.2016 58.2086 -179.7213 -63.8253 -57.7829 64.2872 -179.8168 -179.9751 -57.8805 57.891 57.9087 180.0034 -64.2252 -57.9142 64.1805 179.9519 -59.7457 -179.9586 59.8582 178.3728 58.1599 -62.0234 62.1755 -58.0374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426681 0.000000 1.433397 1.492708 0.000000 2.440881 1.497523 2.584133 0.000000 3.722317 2.505740 3.340895 1.528615 0.000000 2.441339 2.570465 1.480901 3.905361 4.467671 0.000000 4.910880 3.860207 4.683448 2.526076 1.529119 5.918197 0.000000 6.198907 5.030577 5.733532 3.884550 2.524906 6.796001 1.528459 0.000000 7.418119 6.342588 7.072526 5.045538 3.877883 8.221879 2.519918 1.520541 0.000000 2.164664 1.080518 2.241698 2.179422 2.885515 2.795784 4.289286 5.317986 6.676856 0.000000 2.168211 2.242527 1.080113 2.806494 3.345477 2.162190 4.501059 5.485700 6.753075 3.140466 0.000000 2.922934 2.119500 3.447518 1.096407 2.160846 4.685086 2.775920 4.181570 5.176261 2.457417 3.814894 0.000000 2.522089 2.144266 2.738561 1.097527 2.157591 4.204981 2.728245 4.162326 5.148265 3.070590 2.627734 1.760423 0.000000 4.138936 2.749656 3.754621 2.157924 1.097078 4.626710 2.164421 2.746770 4.157086 2.698961 3.991240 2.492624 3.062865 0.000000 3.836712 2.730288 3.063160 2.161493 1.097147 4.070765 2.160213 2.762149 4.179258 3.220826 2.832466 3.067289 2.527084 1.759967 0.000000 2.902702 3.432527 2.123308 4.698567 5.352320 1.094525 6.731961 7.641838 9.026007 3.787423 2.492396 5.493936 4.794937 5.628287 4.884962 0.000000 3.344959 3.087229 2.122310 4.271710 4.460091 1.094325 5.919792 6.568779 8.040523 3.189983 2.526519 5.130915 4.657955 4.511936 3.884955 1.771081 0.000000 2.597596 2.714657 2.151789 4.194960 4.862716 1.095216 6.355885 7.268758 8.710063 2.565127 3.078034 4.769096 4.664490 4.832320 4.661773 1.771212 1.771653 0.000000 4.943531 4.146399 4.746116 2.765645 2.160998 6.088697 1.096727 2.159719 2.760278 4.797839 4.361323 3.130225 2.511580 3.069560 2.501784 6.765565 6.166429 6.649469 0.000000 5.165025 4.147254 5.211972 2.743417 2.158791 6.471007 1.096851 2.158498 2.739558 4.455350 5.183773 2.539513 3.026895 2.519491 3.065157 7.316602 6.582866 6.765946 1.764775 0.000000 6.450098 5.149444 5.978463 4.165674 2.749341 6.896494 2.162909 1.096275 2.145397 5.211895 5.897452 4.354064 4.689564 2.514603 3.085104 7.832526 6.600622 7.242389 3.067691 2.515404 0.000000 6.290669 5.168090 5.599205 4.192467 2.768846 6.565908 2.162327 1.096168 2.147439 5.529180 5.210123 4.730203 4.381714 3.087552 2.552704 7.346000 6.215896 7.160393 2.501508 3.066367 1.765026 0.000000 7.485293 6.563966 7.159170 5.211433 4.205335 8.389800 2.781063 2.168570 1.094561 7.055319 6.705514 5.413214 5.080150 4.725072 4.403769 9.096482 8.265841 8.970615 2.570052 3.095104 3.064467 2.504488 0.000000 8.316184 7.181196 7.855378 5.970646 4.678098 8.909296 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13256 0.85907 0.96723 0.94594 1.17727 1.02545 1.17721 0.36135 0.27106 0.35003 1.17431 0.81401 0.76436 0.49919 0.83084 0.85782 0.91946 0.03954 0.06497 0.12663 1.17430 0.81413 0.76675 0.47131 0.91210 0.75677 0.94319 0.06508 0.02281 0.14464 1.17423 0.81415 0.72791 0.61506 0.87271 0.89494 0.92739 0.05425 0.15283 0.21253 1.17426 0.81422 0.72563 0.59934 0.87026 0.88846 0.91648 0.05765 0.14219 0.20415 1.17418 0.81431 0.73075 0.66989 0.90459 0.91736 0.92762 0.17216 0.18216 0.22286 1.17427 0.81422 0.72661 0.59715 0.86879 0.89000 0.91468 0.04272 0.13473 0.19209 1.17426 0.81426 0.72621 0.58809 0.86630 0.89146 0.91748 0.04511 0.15271 0.19404 1.17422 0.81433 0.72676 0.66915 0.88734 0.91638 0.91923 0.15339 0.21605 0.22383 0.52599 0.24180 0.52520 0.24704 0.51799 0.26683 0.51495 0.26924 0.51953 0.28109 0.51919 0.27211 0.51330 0.25979 0.51218 0.27556 0.51179 0.25537 0.51897 0.28195 0.51858 0.28722 0.51952 0.27878 0.51954 0.27900 0.51569 0.27197 0.51620 0.26612 0.51559 0.27214 1.3220 -1.8129 0.5241 2.3041 -63.2704 -59.1716 -55.1173 6.5085 -0.9840 1.8860 -4.0840 0.0148 4.0691 6.5085 -0.9840 1.8860 -15.8605 5.4175 -0.4601 -0.9365 -19.1691 4.3309 -10.4747 2.6685 1.1378 -3.1361 -2867.1915 -290.1844 -132.5726 27.6472 19.2417 -17.1794 5.5198 6.4523 0.5903 -527.6764 -472.4782 -72.2556 12.6314 3.3987 -5.5416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518246 0.000000 1.519578 1.499973 0.000000 2.582806 1.516602 2.645321 0.000000 3.921961 2.543907 3.512883 1.548885 0.000000 2.573726 2.645669 1.513558 3.994307 4.606207 0.000000 5.147735 3.924161 4.888411 2.577387 1.545155 6.086760 0.000000 6.471639 5.123794 5.993339 3.962380 2.580115 7.001512 1.545684 0.000000 7.718850 6.463895 7.353664 5.152535 3.958655 8.453321 2.575174 1.544061 0.000000 2.188814 1.101626 2.223947 2.228091 2.878444 2.828651 4.310573 5.348712 6.746135 0.000000 2.185941 2.221867 1.100773 2.823502 3.601623 2.228348 4.784124 5.877707 7.145946 3.146378 0.000000 2.955117 2.153159 3.476179 1.108590 2.185911 4.788190 2.796513 4.245546 5.259533 2.579346 3.767912 0.000000 2.714816 2.149975 2.753092 1.107318 2.191704 4.240241 2.836427 4.272957 5.300761 3.115729 2.522004 1.776511 0.000000 4.256316 2.763137 3.890421 2.186398 1.110063 4.737702 2.178860 2.809174 4.247264 2.648456 4.239483 2.554710 3.105042 0.000000 4.119354 2.792823 3.302812 2.184070 1.109485 4.238894 2.181005 2.808733 4.248491 3.212846 3.216034 3.099737 2.532827 1.776517 0.000000 2.980709 3.495329 2.169218 4.805187 5.554202 1.105004 6.980394 7.949191 9.362853 3.790499 2.589457 5.571346 4.868822 5.781025 5.158677 0.000000 3.502665 3.196289 2.166937 4.361232 4.613941 1.106738 6.080594 6.779387 8.262376 3.313743 2.599115 5.275058 4.627237 4.704019 4.026736 1.790199 0.000000 2.739354 2.773222 2.164673 4.258978 4.882577 1.103882 6.409771 7.315398 8.795731 2.544135 3.127184 4.874902 4.724527 4.786060 4.689596 1.787119 1.794303 0.000000 5.231120 4.223536 4.971703 2.802791 2.180913 6.280881 1.109996 2.180311 2.802346 4.842995 4.637424 3.106976 2.608102 3.095255 2.538823 7.056098 6.306673 6.755999 0.000000 5.340136 4.203529 5.378864 2.806206 2.180471 6.625382 1.110095 2.180309 2.802337 4.487218 5.396975 2.567521 3.169349 2.532472 3.096287 7.521028 6.755973 6.820842 1.775557 0.000000 6.677250 5.233514 6.218728 4.250420 2.805954 7.084774 2.178336 1.109237 2.181818 5.226089 6.285203 4.446194 4.803944 2.577833 3.128404 8.105367 6.836484 7.247743 3.093906 2.533783 0.000000 6.590565 5.249655 5.870277 4.248373 2.806361 6.763734 2.178613 1.109259 2.182085 5.534427 5.646767 4.778206 4.454136 3.132172 2.578033 7.676015 6.392814 7.186644 2.534433 3.094144 1.774816 0.000000 7.814568 6.687430 7.445479 5.308700 4.281720 8.627202 2.841671 2.198302 1.106415 7.133283 7.084473 5.471937 5.223708 4.812075 4.472780 9.453239 8.459381 9.084241 2.615783 3.163994 3.108316 2.548816 0.000000 8.637287 7.319439 8.164663 6.093563 4.778052 9.161112 3.538695 2.204177 1.105524 7.528667 7.963455 6.252847 6.287550 4.936083 4.935982 10.094080 8.864480 9.494070 3.818694 3.819012 2.530042 2.529581 1.787197 0.000000 7.889064 6.675262 7.725290 5.311232 4.281865 8.882803 2.842379 2.198163 1.106413 6.895698 7.606696 5.183945 5.527893 4.469022 4.813117 9.807410 8.801376 9.133054 3.165209 2.616523 2.547353 3.108390 1.785608 1.786996 0.000000 4.8013711 0.4741921 0.4485819 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3486 LenP2D= 12011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.97D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.831641023134 -388.918688903184 -0.087047880049 -389.083624437520 -0.164935534337 -389.083222325964 0.000402111556 -389.087785972657 -0.004563646693 -389.087914740813 -0.000128768156 -389.087916896648 -0.000002155835 -389.087935631866 -0.000018735219 -389.087935678993 -0.000000047127 -389.087935705557 -0.000000026564 -389.087935716292 -0.000000010735 -389.087935716730 -0.000000000437 -389.087935716769 -0.000000000039 -389.087935716777 -0.000000000008 -389.087935717 14 3.877903384855e+02 -1.808575353910e+03 5.800304813377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211580. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20103843e-01 -7.13247354e-01 2.06205105e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043969223 0.056873478 -0.017803856 0.035188646 -0.009205609 -0.001309539 0.003822888 -0.026890068 0.011848130 0.007481153 -0.002851310 0.003640881 0.000816542 0.006317816 -0.001607742 -0.010242940 -0.015283014 0.001939567 -0.002021686 -0.009187156 0.005765836 0.001708225 0.004900050 -0.002282889 0.005930166 -0.003267304 0.000211914 -0.008222675 -0.002038617 0.012829291 0.008437519 0.003010051 -0.012818466 0.003095778 0.007402891 0.002962740 -0.003108490 0.001056381 -0.005379201 0.001433221 -0.002591800 0.007481417 -0.001881630 -0.006204076 -0.003627952 -0.006897807 -0.001752963 -0.003603313 0.001141420 -0.008757060 0.001351564 -0.000958416 0.003496920 0.004026458 -0.000064334 0.002408949 -0.007488704 0.001983745 0.007056451 0.003103169 -0.001635866 -0.002545097 0.007396422 -0.003017210 -0.007050091 -0.002755603 0.001062803 0.002252903 -0.007025477 0.007516867 -0.003402492 0.000256256 0.002401305 0.006250766 0.002889099 0.056873478 0.011354362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -389.102512293717 -389.102569985684 -0.000057691967 -389.102568133486 0.000001852198 -389.102570411040 -0.000002277553 -389.102595697899 -0.000025286860 -389.102595734508 -0.000000036609 -389.102595738220 -0.000000003713 -389.102595743916 -0.000000005695 -389.102595745097 -0.000000001182 -389.102595745107 -0.000000000010 -389.102595745117 -0.000000000010 -389.102595745 11 3.870238652491e+02 -1.785656348882e+03 5.690764060574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208592. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -18.757066 -9.948058 -9.944908 -9.896164 -9.895127 -9.892706 -9.890640 -9.890044 -9.880949 -0.944870 -0.728484 -0.689067 -0.672330 -0.628510 -0.564813 -0.539281 -0.517098 -0.514928 -0.429601 -0.420613 -0.409912 -0.381440 -0.376236 -0.367554 -0.362727 -0.344846 -0.330710 -0.326218 -0.317424 -0.301934 -0.292891 -0.286065 -0.277172 -0.275017 -0.248766 -0.201851 0.044387 0.053510 0.082908 0.090467 0.101666 0.108235 0.114222 0.119556 0.134918 0.141539 0.150789 0.158458 0.162832 0.166002 0.175769 0.177697 0.185724 0.190035 0.197125 0.205136 0.217563 0.230887 0.240418 0.247556 0.251746 0.262673 0.275208 0.278367 0.295099 0.303266 0.312546 0.318604 0.333197 0.334862 0.347904 0.369061 0.370157 0.388547 0.403979 0.419820 0.440316 0.460971 0.478652 0.486800 0.499914 0.512096 0.528359 0.598582 0.621018 0.696424 0.788838 0.806687 0.841984 0.865436 0.883597 0.912595 0.947319 0.960852 0.994055 1.000710 1.006188 1.021740 1.056312 1.075795 1.082806 1.088160 1.098797 1.135880 1.148985 1.176619 1.197094 1.211639 1.252342 1.321090 1.361284 1.485007 1.660113 22.412092 22.507233 22.570453 22.607237 22.636101 22.649709 22.673653 22.679304 41.511713 29.118368 15.958401 15.957318 15.956990 15.958310 15.956460 15.959026 15.958250 15.957743 2.288469 1.347376 1.423766 1.537442 1.508778 1.714239 1.508176 1.192871 1.264426 0.957780 1.208795 1.116533 1.101634 1.123108 1.043338 1.130732 1.256382 1.121480 1.196866 1.332325 1.482308 1.107339 1.200441 1.023901 1.555787 1.692199 2.294577 2.130739 2.010322 0.934751 1.080198 1.059442 1.010865 1.213652 1.059667 1.243254 1.141899 1.129926 1.094285 1.084426 1.015887 1.136155 0.850487 1.204146 1.213384 1.207642 1.270712 1.148564 1.453539 1.582729 1.365562 1.184240 1.432876 1.273215 1.319196 1.315090 1.226679 1.409469 1.491383 1.724042 1.568191 1.789220 1.553307 1.668373 1.509701 2.315213 2.324974 2.344789 2.508840 1.420494 2.773794 2.076895 1.987194 2.075636 1.615542 1.772205 2.130482 2.342214 2.637580 3.061209 2.651757 3.077187 3.078757 2.968214 3.053888 2.928532 2.870794 2.870077 2.858286 2.596133 2.564386 2.571579 2.610029 2.597511 2.553919 2.609471 2.543129 2.691369 2.608100 2.655247 2.719693 2.839849 2.976946 4.931253 57.417834 57.414949 57.410087 57.403912 57.382145 57.385753 57.380067 57.373331 105.847250 3.870238652491D+02 PT627.500S 2017-07-30T09:18:30.000+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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.267160 -0.091135 -0.071077 -0.446006 -0.392640 -0.715883 -0.355255 -0.369916 -0.700696 0.232209 0.227765 0.215178 0.215806 0.199385 0.208696 0.226915 0.212258 0.232840 0.199079 0.194202 0.201696 0.201452 0.212338 0.217684 0.212265 0.00000 -9.89271 -9.89064 -9.89004 -9.88095 -0.94487 -0.72848 -0.68907 -0.67233 -0.62851 -0.56481 -0.53928 -0.51710 -0.51493 -0.42960 -0.42061 -0.40991 -0.38144 -0.37624 -0.36755 -0.36273 -0.34485 -0.33071 -0.32622 -0.31742 -0.30193 -0.29289 -0.28606 -0.27717 -0.27502 -0.24877 -0.20185 0.04439 0.05351 0.08291 0.09047 0.10167 0.10824 0.11422 0.11956 0.13492 0.14154 0.15079 0.15846 0.16283 0.16600 0.17577 0.17770 0.18572 0.19004 0.19712 0.20514 0.21756 0.23089 0.24042 0.24756 0.25175 0.26267 0.27521 0.27837 0.29510 0.30327 0.31255 0.31860 0.33320 0.33486 0.34790 0.36906 0.37016 0.38855 0.40398 0.41982 0.44032 0.46097 0.47865 0.48680 0.49991 0.51210 0.52836 0.59858 0.62102 0.69642 0.78884 0.80669 0.84198 0.86544 0.88360 0.91260 0.94732 0.96085 0.99406 1.00071 1.00619 1.02174 1.05631 1.07579 1.08281 1.08816 1.09880 1.13588 1.14898 1.17662 1.19709 1.21164 1.25234 1.32109 1.36128 1.48501 1.66011 22.41209 22.50723 22.57045 22.60724 22.63610 22.64971 22.67365 22.67930 41.51171 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 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 -18.75707 -9.94806 -9.94491 -9.89616 -9.89513 -9.89271 -9.89064 -9.89004 -9.88095 -0.94487 -0.72848 -0.68907 -0.67233 -0.62851 -0.56481 -0.53928 -0.51710 -0.51493 -0.42960 -0.42061 -0.40991 -0.38144 -0.37624 -0.36755 -0.36273 -0.34485 -0.33071 -0.32622 -0.31742 -0.30193 -0.29289 -0.28606 -0.27717 -0.27502 -0.24877 -0.20185 0.04439 0.05351 0.08291 0.09047 0.10167 0.10824 0.11422 0.11956 0.13492 0.14154 0.15079 0.15846 0.16283 0.16600 0.17577 0.17770 0.18572 0.19004 0.19712 0.20514 0.21756 0.23089 0.24042 0.24756 0.25175 0.26267 0.27521 0.27837 0.29510 0.30327 0.31255 0.31860 0.33320 0.33486 0.34790 0.36906 0.37016 0.38855 0.40398 0.41982 0.44032 0.46097 0.47865 0.48680 0.49991 0.51210 0.52836 0.59858 0.62102 0.69642 0.78884 0.80669 0.84198 0.86544 0.88360 0.91260 0.94732 0.96085 0.99406 1.00071 1.00619 1.02174 1.05631 1.07579 1.08281 1.08816 1.09880 1.13588 1.14898 1.17662 1.19709 1.21164 1.25234 1.32109 1.36128 1.48501 1.66011 22.41209 22.50723 22.57045 22.60724 22.63610 22.64971 22.67365 22.67930 41.51171 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11010 0.01503 -0.02505 0.04028 0.03031 0.05025 0.03191 0.00358 -0.00793 -0.01036 0.01951 -0.02110 0.00746 -0.02123 -0.01368 -0.00692 -0.01614 0.00528 0.00865 0.00341 -0.00268 -0.00635 0.00203 0.00100 -0.00376 0.02284 0.00016 0.04894 -0.01049 -0.00282 0.01436 0.00768 -0.01254 0.00025 0.00091 -0.00043 -0.00553 0.00180 0.00182 -0.00195 0.00681 0.00278 0.00119 -0.00016 0.01170 -0.00774 0.00006 -0.00115 -0.00089 -0.01089 0.00547 0.00028 0.00594 -0.00223 0.00057 -0.00427 -0.00274 0.00686 -0.00339 -0.00074 -0.00257 -0.00595 0.00063 -0.00016 -0.00751 0.00370 0.00402 -0.00528 0.00911 -0.01046 0.00391 0.01507 0.00818 0.00869 -0.01142 0.02065 0.01859 0.00607 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-0.05051 -0.13265 0.00593 -0.02928 -0.05116 -0.06245 -0.09222 -0.05288 0.08377 -0.01377 -0.00802 -0.00235 1 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13274 0.85894 0.97667 0.96898 1.09197 0.98678 1.22424 0.36300 0.30681 0.39700 1.17445 0.81400 0.76205 0.53258 0.81059 0.81757 0.92332 0.02769 0.07755 0.13277 1.17445 0.81411 0.76420 0.51558 0.88033 0.73560 0.93503 0.06388 0.04289 0.13494 1.17428 0.81419 0.72638 0.62997 0.85751 0.89390 0.92004 0.04673 0.16355 0.19388 1.17431 0.81425 0.72417 0.61692 0.85737 0.88337 0.91069 0.05594 0.14688 0.18891 1.17423 0.81436 0.72857 0.68678 0.90049 0.89877 0.92403 0.18123 0.17066 0.22284 1.17432 0.81425 0.72520 0.61257 0.85688 0.88433 0.90906 0.04021 0.13894 0.18948 1.17431 0.81429 0.72457 0.60712 0.85439 0.88469 0.91015 0.04629 0.15473 0.18521 1.17426 0.81437 0.72501 0.68443 0.87669 0.91008 0.91249 0.15437 0.21724 0.22438 0.51691 0.26371 0.51670 0.26569 0.51107 0.27703 0.51135 0.28189 0.51360 0.29456 0.51346 0.28670 0.50796 0.26183 0.50652 0.28114 0.50837 0.26153 0.51349 0.29406 0.51309 0.29746 0.51407 0.29045 0.51407 0.29048 0.51085 0.27865 0.51126 0.27253 0.51082 0.27849 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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.307138 -0.072576 -0.061023 -0.420425 -0.372802 -0.701947 -0.345223 -0.355755 -0.693327 0.219373 0.217609 0.211909 0.206762 0.191847 0.199832 0.230207 0.212340 0.230108 0.192452 0.189448 0.195476 0.195455 0.210502 0.216205 0.210692 0.00000 6.39176661e-01 -8.42573982e-01 9.05289498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6246 -2.1416 0.2301 2.6979 -63.4763 -59.7874 -55.3606 8.0665 -0.0429 1.1859 -3.9348 -0.2459 4.1808 8.0665 -0.0429 1.1859 -7.5421 2.6726 -2.3656 1.2822 -25.5190 -0.1332 -9.8703 2.2064 0.1908 -1.3718 -3029.8965 -298.0110 -129.1312 53.4458 27.1709 -8.1663 9.6310 4.2804 1.9429 -565.0663 -505.1026 -74.9382 8.3657 4.1429 -4.5082 0 -389.1025957 3.834E-9 1.692E-5 -2.9254647,-0.1828506,3.1083153,5.9972167,-0.0318859,0.8816857 C01 [X(C8H16O1)] 0.6391767 -0.842574 0.0905289 @ -0.000010939 0.000009130 0.000014301 -0.000046359 0.000025774 -0.000040183 0.000041548 0.000006996 0.000018042 0.000055887 -0.000021392 0.000013542 -0.000027795 0.000019029 -0.000009764 -0.000036996 -0.000060603 0.000016565 0.000010671 -0.000021563 0.000008964 -0.000002257 0.000012742 -0.000011553 0.000003170 -0.000005360 -0.000001267 0.000008329 0.000001930 0.000018199 0.000000964 -0.000002217 -0.000004890 -0.000010642 -0.000004197 0.000013347 -0.000013260 0.000013419 0.000005369 0.000006795 -0.000014360 0.000001080 0.000003333 -0.000000196 -0.000004087 0.000002980 0.000025437 0.000001617 0.000004999 0.000016105 -0.000018970 0.000010077 -0.000002447 0.000005196 -0.000001808 0.000004485 -0.000000668 -0.000003121 0.000003447 0.000001764 0.000001162 -0.000006032 -0.000005383 0.000000124 -0.000003429 -0.000004347 -0.000002809 0.000006888 -0.000004005 0.000004893 -0.000001359 -0.000010774 0.000001055 -0.000002227 -0.000002095 112.08500000000001 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000102957 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24081.inp" -scrdir="/scratch/" chk=000102957-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102957 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000053 0.000018 0.035824 0.009055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.341616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 440.4534857183 122 280 122 36 36 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 25 25 25 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518245 0.000000 1.519578 1.499973 0.000000 2.582806 1.516603 2.645321 0.000000 3.921960 2.543906 3.512883 1.548884 0.000000 2.573726 2.645669 1.513558 3.994308 4.606207 0.000000 5.147734 3.924161 4.888412 2.577387 1.545155 6.086760 0.000000 6.471639 5.123794 5.993339 3.962380 2.580116 7.001512 1.545684 0.000000 7.718850 6.463895 7.353665 5.152535 3.958656 8.453321 2.575174 1.544062 0.000000 2.188814 1.101626 2.223947 2.228091 2.878444 2.828651 4.310573 5.348712 6.746136 0.000000 2.185941 2.221867 1.100773 2.823502 3.601623 2.228348 4.784124 5.877708 7.145947 3.146378 0.000000 2.955116 2.153158 3.476179 1.108590 2.185910 4.788189 2.796513 4.245546 5.259534 2.579345 3.767912 0.000000 2.714816 2.149975 2.753092 1.107318 2.191704 4.240241 2.836427 4.272957 5.300762 3.115729 2.522004 1.776511 0.000000 4.256316 2.763137 3.890421 2.186398 1.110063 4.737702 2.178860 2.809174 4.247265 2.648456 4.239483 2.554710 3.105042 0.000000 4.119354 2.792823 3.302812 2.184070 1.109485 4.238895 2.181005 2.808733 4.248492 3.212846 3.216034 3.099737 2.532827 1.776516 0.000000 2.980710 3.495330 2.169219 4.805188 5.554202 1.105003 6.980395 7.949192 9.362854 3.790500 2.589457 5.571346 4.868823 5.781025 5.158678 0.000000 3.502665 3.196289 2.166937 4.361233 4.613941 1.106738 6.080595 6.779387 8.262377 3.313743 2.599115 5.275057 4.627237 4.704019 4.026737 1.790199 0.000000 2.739353 2.773222 2.164672 4.258978 4.882576 1.103881 6.409771 7.315399 8.795731 2.544135 3.127183 4.874901 4.724527 4.786059 4.689596 1.787119 1.794304 0.000000 5.231120 4.223536 4.971704 2.802791 2.180914 6.280882 1.109997 2.180311 2.802346 4.842996 4.637425 3.106977 2.608103 3.095256 2.538823 7.056099 6.306674 6.755999 0.000000 5.340136 4.203529 5.378864 2.806206 2.180472 6.625383 1.110095 2.180310 2.802338 4.487218 5.396976 2.567522 3.169350 2.532472 3.096287 7.521029 6.755974 6.820843 1.775557 0.000000 6.677249 5.233513 6.218728 4.250419 2.805954 7.084774 2.178336 1.109238 2.181819 5.226088 6.285203 4.446194 4.803944 2.577833 3.128403 8.105367 6.836484 7.247743 3.093906 2.533783 0.000000 6.590564 5.249655 5.870277 4.248373 2.806362 6.763734 2.178613 1.109259 2.182086 5.534426 5.646767 4.778206 4.454135 3.132172 2.578032 7.676015 6.392814 7.186644 2.534434 3.094144 1.774817 0.000000 7.814567 6.687430 7.445479 5.308700 4.281720 8.627202 2.841670 2.198302 1.106414 7.133283 7.084473 5.471937 5.223707 4.812074 4.472779 9.453239 8.459382 9.084240 2.615782 3.163993 3.108316 2.548817 0.000000 8.637287 7.319440 8.164664 6.093564 4.778053 9.161112 3.538695 2.204177 1.105525 7.528667 7.963456 6.252848 6.287551 4.936084 4.935982 10.094081 8.864480 9.494070 3.818694 3.819012 2.530042 2.529582 1.787197 0.000000 7.889063 6.675262 7.725290 5.311232 4.281865 8.882803 2.842379 2.198162 1.106413 6.895698 7.606696 5.183945 5.527892 4.469022 4.813117 9.807410 8.801376 9.133053 3.165209 2.616523 2.547353 3.108390 1.785607 1.786996 0.000000 C8H16O 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 0 112.08500000000001 AuxInfo=1/0/N:9,6,8,7,5,4,3,2,1/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s3;s5;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 4.8013720 0.4741921 0.4485819 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= 3741 NPrTT= 18382 LenC2= 3486 LenP2D= 12011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.97D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.868463484785 -388.943052760993 -0.074589276208 -389.089887767233 -0.146835006239 -389.090033665669 -0.000145898436 -389.102450221807 -0.012416556138 -389.102581208839 -0.000130987032 -389.102583976153 -0.000002767314 -389.102601125072 -0.000017148919 -389.102601072798 0.000000052274 -389.102601196607 -0.000000123809 -389.102601202877 -0.000000006270 -389.102601208564 -0.000000005687 -389.102601208646 -0.000000000082 -389.102601208648 -0.000000000001 -389.102601209 14 3.870238141842e+02 -1.785656241032e+03 5.690763399206e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29208800. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29207262. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 7.99D+01 2.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 1.50D+01 1.00D+00. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 4.52D-02 2.65D-02. 74 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 6.40D-06 2.44D-04. 27 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 1.61D-10 1.32D-06. 2 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 3.17D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 328 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.062 3.762 81.426 -2.580 -1.377 75.884 139.522 -0.632 137.898 -7.817 -4.978 129.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.200S 2017-07-30T09:21:17.000+02:00 -18.75707 -9.94806 -9.94491 -9.89617 -9.89513 -9.89270 -9.89064 -9.89005 -9.88095 -0.94487 -0.72848 -0.68907 -0.67233 -0.62851 -0.56481 -0.53928 -0.51710 -0.51493 -0.42960 -0.42061 -0.40991 -0.38144 -0.37624 -0.36755 -0.36273 -0.34485 -0.33071 -0.32622 -0.31742 -0.30193 -0.29289 -0.28606 -0.27717 -0.27502 -0.24877 -0.20185 0.04438 0.05351 0.08291 0.09046 0.10166 0.10823 0.11422 0.11955 0.13492 0.14154 0.15079 0.15846 0.16283 0.16600 0.17577 0.17770 0.18572 0.19003 0.19712 0.20514 0.21756 0.23089 0.24042 0.24755 0.25175 0.26267 0.27521 0.27836 0.29510 0.30327 0.31254 0.31860 0.33320 0.33486 0.34790 0.36906 0.37015 0.38854 0.40397 0.41981 0.44031 0.46097 0.47865 0.48680 0.49991 0.51209 0.52836 0.59858 0.62102 0.69642 0.78884 0.80669 0.84198 0.86544 0.88360 0.91260 0.94731 0.96085 0.99405 1.00071 1.00619 1.02174 1.05631 1.07579 1.08280 1.08816 1.09880 1.13588 1.14898 1.17662 1.19709 1.21164 1.25234 1.32109 1.36128 1.48500 1.66011 22.41209 22.50723 22.57045 22.60723 22.63610 22.64970 22.67365 22.67930 41.51171 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 O C C C C C C C C H H H H H H H H H H H H H H H H -0.307134 -0.072617 -0.061020 -0.420455 -0.372805 -0.701914 -0.345248 -0.355782 -0.693316 0.219397 0.217618 0.211919 0.206770 0.191852 0.199838 0.230198 0.212331 0.230097 0.192463 0.189460 0.195485 0.195467 0.210502 0.216202 0.210693 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.307134 0.146780 0.156598 -0.001766 0.018885 -0.029288 0.036674 0.035170 -0.055920 0.00000 -6.30046835e-01 8.52216984e-01 5.87212448e-02 1.10062053e+02 3.76241034e+00 8.14260478e+01 -2.57953667e+00 -1.37729474e+00 7.58840720e+01 -0.0011 -0.0008 -0.0005 9.0927 9.7954 22.0639 46.4766 59.5875 79.0794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3241 58.7350 78.8590 114.0885 136.2411 175.2715 187.8990 231.4377 267.6655 287.8787 317.9687 414.0863 479.2492 479.8817 698.5528 724.2877 745.4180 782.8074 842.6247 884.1466 909.9649 951.1787 996.0145 1000.8372 1015.2423 1051.3428 1071.2136 1085.6183 1108.8997 1125.7883 1129.3624 1163.4284 1200.9025 1231.5523 1242.8300 1258.7734 1289.5647 1290.5032 1300.7257 1324.5850 1346.1009 1356.7798 1391.6881 1393.2064 1437.0531 1463.5322 1464.2251 1465.9528 1471.9099 1474.1833 1477.8260 1481.3562 1488.5150 2955.3319 2960.1203 2969.1177 2973.4484 2981.5696 2982.1208 2992.2591 3008.4140 3029.3586 3044.3916 3060.9773 3068.9706 3070.3250 3072.4428 3072.9521 3096.5372 3.3418 1.8999 2.7419 2.4106 1.8301 2.8267 1.1032 1.1188 2.7663 3.0688 2.9297 3.0454 2.9196 3.7720 5.3013 1.0741 1.2744 2.0666 1.4528 1.9363 2.0332 1.2004 1.5536 1.5460 1.7652 2.5959 2.2057 1.9467 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