Gaussian 09 GINC-KIMIK2028 CBGUSER 000219477 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,13,14,5,3,12,10,8,9,4,6,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s8;s7;s5;s9s10;s9;s1;s3;s3;s5;s5;s8;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2765.inp" -scrdir="/scratch/" chk=000219477.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219477 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 7 14 6 5 6 15 16 6 7 8 11 17 18 10 9 19 12 13 12 20 21 22 23 24 25 26 27 28 29 30 1.3789 1.4493 1.2154 1.5321 1.5085 1.1135 1.1117 1.4972 1.4119 1.4036 1.5267 1.1115 1.1067 1.4034 1.4012 1.097 1.4035 1.4938 1.3948 1.0851 1.0987 1.0954 1.0944 1.0905 1.0971 1.0998 1.1 1.0938 1.0937 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 5 5 5 6 6 15 6 6 7 3 3 3 11 11 17 2 2 3 1 1 4 4 4 9 8 8 12 7 7 12 5 5 5 21 21 22 9 9 10 9 9 9 25 25 26 1 1 1 28 28 29 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 6 15 16 15 16 16 7 8 8 11 17 18 17 18 18 3 4 4 4 10 10 9 19 19 12 13 13 12 20 20 21 22 23 22 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.2536 113.051 110.3274 110.4852 108.3212 109.9198 104.3582 125.3078 116.9511 117.7373 112.3071 109.2385 109.3328 109.3277 110.0044 106.456 122.6942 119.7066 117.599 114.8096 123.7387 121.4517 121.7273 118.1069 120.1651 119.0784 119.9415 120.98 119.2502 121.2226 119.5271 110.766 111.1858 112.0588 107.1844 107.7115 107.7236 120.7524 119.9231 119.3244 112.8083 111.2638 111.2388 107.0533 107.0119 107.1631 110.3833 110.3264 101.657 112.0687 110.9702 110.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 17 17 17 18 18 18 1 1 4 4 4 4 19 19 8 8 13 13 8 8 8 12 12 12 7 7 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 7 7 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 12 12 12 12 4 10 28 29 30 11 17 18 11 17 18 11 17 18 2 4 2 4 2 4 2 3 2 3 1 10 1 10 9 19 9 19 21 22 23 21 22 23 21 22 23 12 20 12 20 12 13 12 13 10 24 10 24 25 26 27 25 26 27 9 24 9 24 -177.3802 2.5728 61.1939 -63.2134 179.0003 75.1936 -46.2786 -162.4081 -163.3436 75.1843 -40.9453 -48.4646 -169.9367 73.9337 12.0599 -167.7904 -110.5278 69.622 136.0287 -43.8215 165.2007 -14.9445 -14.0783 165.7766 0.2949 -179.6593 179.5687 -0.3855 179.9397 0.2489 0.6046 -179.0863 -61.2065 179.7256 59.1058 60.2147 -58.8533 -179.4731 176.7763 57.7084 -62.9114 -179.9869 0.0874 -0.0368 -179.9626 -0.3962 179.7457 179.2884 -0.5697 -0.0491 -179.9559 179.8074 -0.0994 179.2706 -60.396 59.0084 -0.5847 119.7486 -120.8469 0.2597 -179.8329 -179.8133 0.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6304 LenP2D= 21071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.12D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00330 0.00404 0.00844 0.00881 0.01025 0.01553 0.01637 0.01785 0.01955 0.02042 0.02059 0.02080 0.02091 0.02111 0.02161 0.03260 0.03620 0.04106 0.04871 0.05207 0.05552 0.05598 0.07176 0.07244 0.08408 0.09843 0.09970 0.10623 0.12259 0.13172 0.15577 0.15971 0.15999 0.16000 0.16000 0.16002 0.16014 0.16020 0.16032 0.16075 0.16226 0.16695 0.21962 0.22148 0.22465 0.23671 0.24216 0.24496 0.24999 0.25537 0.27076 0.29199 0.29613 0.30262 0.31617 0.32383 0.32539 0.32622 0.32952 0.33088 0.33600 0.33688 0.33736 0.33938 0.33999 0.34010 0.34137 0.34201 0.34326 0.34385 0.34560 0.34798 0.35717 0.38977 0.40094 0.42056 0.44215 0.45133 0.45891 0.46767 0.53105 0.60477 0.79727 RFO step: Lambda=-1.24412210D-08. 1 2 0.00112659 0.00000081 0.00000052 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.65398 2.77099 2.40014 2.91430 2.88835 2.09632 2.09271 2.86022 2.70829 2.68507 2.91998 2.08966 2.09389 2.67817 2.66716 2.07209 2.67712 2.87056 2.66482 2.06652 2.08550 2.08936 2.09232 2.07262 2.08582 2.09009 2.08984 2.09165 2.09163 2.07850 2.06317 1.98669 1.93928 1.94078 1.87063 1.90216 1.81515 2.20581 2.02429 2.05308 1.97523 1.90466 1.89272 1.90397 1.91155 1.87298 2.09746 2.07216 2.11356 2.05853 2.13214 2.09246 2.15331 2.02398 2.10590 2.04892 2.11307 2.12120 2.10192 2.10464 2.07663 1.92970 1.93833 1.93908 1.88229 1.89133 1.88112 2.11666 2.08801 2.07852 1.94614 1.94330 1.94242 1.88017 1.88066 1.86764 1.94241 1.94386 1.82997 1.91641 1.91498 1.91441 -3.12307 0.00642 1.06591 -1.07887 3.13508 1.26830 -0.85521 -2.89023 -2.90115 1.25853 -0.77650 -0.88816 -3.01167 1.23649 0.13565 -3.00411 -2.01596 1.12747 2.31294 -0.82682 3.01668 -0.12672 -0.12099 3.01880 -0.01516 3.13824 3.12244 -0.00733 -3.13684 0.00660 0.00832 -3.13142 -1.09132 3.10300 1.00940 1.03258 -1.05629 3.13329 3.07782 0.98895 -1.10465 -3.12764 0.01150 0.00162 3.14076 -0.00324 3.13826 3.13642 -0.00526 -0.00293 3.14127 3.13876 -0.00023 3.12534 -1.05732 1.02479 -0.01635 2.08418 -2.11690 0.00370 -3.14049 -3.13548 0.00352 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 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 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 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 0.00001 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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00008 0.00002 0.00007 -0.00006 0.00001 0.00013 -0.00001 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00000 0.00011 -0.00001 0.00004 -0.00020 0.00006 0.00000 -0.00004 0.00004 -0.00004 -0.00005 0.00003 0.00002 0.00002 0.00004 0.00015 -0.00003 -0.00012 0.00004 0.00001 -0.00006 0.00000 0.00005 -0.00006 -0.00002 -0.00003 0.00005 0.00004 -0.00006 0.00002 -0.00001 0.00006 0.00004 -0.00006 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00004 0.00003 0.00030 0.00035 -0.00019 -0.00018 -0.00017 0.00050 0.00054 0.00052 0.00063 0.00067 0.00065 0.00077 0.00081 0.00078 -0.00064 -0.00068 -0.00080 -0.00084 -0.00080 -0.00084 0.00039 0.00044 0.00047 0.00051 0.00029 0.00024 0.00022 0.00016 -0.00014 -0.00008 -0.00007 -0.00001 0.00069 0.00074 0.00071 0.00061 0.00066 0.00063 0.00067 0.00072 0.00069 -0.00019 -0.00018 -0.00014 -0.00012 -0.00006 -0.00006 -0.00012 -0.00012 0.00008 0.00009 0.00009 0.00009 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00013 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00007 0.00003 0.00005 -0.00006 -0.00006 -0.00002 0.00003 -0.00001 0.00002 0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00011 0.00008 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00015 0.00037 -0.00054 -0.00051 -0.00052 0.00011 0.00007 0.00006 0.00021 0.00017 0.00016 0.00019 0.00016 0.00015 -0.00061 -0.00064 -0.00072 -0.00075 -0.00064 -0.00067 0.00053 0.00056 0.00046 0.00050 0.00013 -0.00008 0.00020 -0.00001 0.00001 -0.00001 -0.00005 -0.00007 0.00028 0.00028 0.00031 0.00035 0.00036 0.00039 0.00031 0.00031 0.00034 -0.00015 -0.00015 0.00008 0.00008 0.00005 0.00003 0.00007 0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00015 -0.00016 -0.00016 -0.00017 -0.00018 -0.00018 -0.00008 -0.00004 -0.00008 -0.00004 0.00002 0.00007 -0.00007 -0.00001 0.00002 -0.00006 0.00005 0.00011 0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 -0.00004 0.00018 0.00002 0.00009 -0.00026 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00005 -0.00008 0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00045 0.00072 -0.00073 -0.00069 -0.00069 0.00062 0.00062 0.00058 0.00084 0.00084 0.00081 0.00097 0.00097 0.00093 -0.00125 -0.00132 -0.00151 -0.00159 -0.00144 -0.00152 0.00092 0.00100 0.00093 0.00101 0.00043 0.00016 0.00042 0.00015 -0.00012 -0.00009 -0.00012 -0.00008 0.00097 0.00103 0.00103 0.00096 0.00102 0.00102 0.00098 0.00104 0.00104 -0.00034 -0.00033 -0.00006 -0.00004 -0.00001 -0.00004 -0.00005 -0.00008 0.00010 0.00006 0.00013 0.00009 -0.00026 -0.00028 -0.00029 -0.00029 -0.00031 -0.00032 -0.00007 -0.00003 -0.00009 -0.00004 2.65400 2.77106 2.40007 2.91429 2.88837 2.09626 2.09276 2.86033 2.70830 2.68500 2.91998 2.08966 2.09387 2.67816 2.66719 2.07209 2.67710 2.87056 2.66482 2.06653 2.08549 2.08937 2.09231 2.07263 2.08581 2.09008 2.08983 2.09165 2.09163 2.07849 2.06309 1.98666 1.93946 1.94081 1.87072 1.90190 1.81515 2.20579 2.02428 2.05311 1.97521 1.90466 1.89274 1.90398 1.91152 1.87300 2.09750 2.07221 2.11348 2.05859 2.13212 2.09242 2.15331 2.02399 2.10589 2.04890 2.11305 2.12123 2.10193 2.10464 2.07661 1.92968 1.93836 1.93909 1.88223 1.89138 1.88109 2.11667 2.08804 2.07847 1.94612 1.94325 1.94242 1.88019 1.88069 1.86766 1.94239 1.94385 1.82996 1.91640 1.91503 1.91442 -3.12262 0.00715 1.06518 -1.07956 3.13439 1.26892 -0.85459 -2.88965 -2.90031 1.25937 -0.77569 -0.88720 -3.01070 1.23741 0.13440 -3.00544 -2.01747 1.12587 2.31150 -0.82834 3.01760 -0.12572 -0.12006 3.01981 -0.01474 3.13840 3.12286 -0.00718 -3.13696 0.00652 0.00821 -3.13150 -1.09035 3.10403 1.01043 1.03354 -1.05527 3.13431 3.07880 0.98999 -1.10362 -3.12798 0.01118 0.00156 3.14072 -0.00325 3.13823 3.13637 -0.00534 -0.00282 3.14133 3.13888 -0.00015 3.12508 -1.05760 1.02450 -0.01664 2.08387 -2.11721 0.00363 -3.14051 -3.13557 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.005431 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.923849e-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 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 7 14 6 5 6 15 16 6 7 8 11 17 18 10 9 19 12 13 12 20 21 22 23 24 25 26 27 28 29 30 1.4044 1.4663 1.2701 1.5422 1.5284 1.1093 1.1074 1.5136 1.4332 1.4209 1.5452 1.1058 1.108 1.4172 1.4114 1.0965 1.4167 1.519 1.4102 1.0936 1.1036 1.1056 1.1072 1.0968 1.1038 1.106 1.1059 1.1069 1.1068 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 5 5 5 6 6 15 6 6 7 3 3 3 11 11 17 2 2 3 1 1 4 4 4 9 8 8 12 7 7 12 5 5 5 21 21 22 9 9 10 9 9 9 25 25 26 1 1 1 28 28 29 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 6 15 16 15 16 16 7 8 8 11 17 18 17 18 18 3 4 4 4 10 10 9 19 19 12 13 13 12 20 20 21 22 23 22 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.211 113.8291 111.1128 111.1986 107.1792 108.9856 104.0005 126.3838 115.9832 117.6327 113.1725 109.1287 108.4451 109.0896 109.5235 107.3136 120.1759 118.726 121.098 117.9449 122.1624 119.8891 123.3753 115.9657 120.6589 117.3945 121.0698 121.5357 120.431 120.5869 118.982 110.5634 111.058 111.1011 107.8473 108.3652 107.7801 121.2756 119.6341 119.0902 111.5054 111.3427 111.2923 107.7259 107.754 107.0077 111.2921 111.375 104.8498 109.8022 109.7204 109.6877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 7 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 17 17 17 18 18 18 1 1 4 4 4 4 19 19 8 8 13 13 8 8 8 12 12 12 7 7 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 7 7 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 12 12 12 4 10 28 29 30 11 17 18 11 17 18 11 17 18 2 4 2 4 2 4 2 3 2 3 1 10 1 10 9 19 9 19 21 22 23 21 22 23 21 22 23 12 20 12 20 12 13 12 13 10 24 10 24 25 26 27 25 26 27 9 24 9 -178.9386 0.368 61.0723 -61.8147 179.627 72.6683 -48.9998 -165.5983 -166.2235 72.1084 -44.4901 -50.888 -172.5561 70.8454 7.7722 -172.123 -115.5058 64.5991 132.5218 -47.3733 172.8429 -7.2605 -6.932 172.9646 -0.8689 179.8082 178.9028 -0.4201 -179.7277 0.3784 0.4768 -179.4171 -62.5277 177.789 57.8345 59.1622 -60.521 179.5245 176.3458 56.6626 -63.2919 -179.2005 0.659 0.093 179.9525 -0.1856 179.8093 179.7034 -0.3016 -0.1676 179.9816 179.8375 -0.0133 179.0686 -60.5802 58.7161 -0.9367 119.4145 -121.2892 0.2118 -179.9366 -179.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,13,14,5,3,12,10,8,9,4,6,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s8;s7;s5;s9s10;s9;s1;s3;s3;s5;s5;s8;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048374 0.000000 2.576022 2.394468 0.000000 2.351374 2.349966 2.570910 0.000000 4.063284 2.803206 1.532097 3.905802 0.000000 2.856020 1.215436 1.508474 1.497166 2.536269 0.000000 1.378950 3.646167 3.034931 1.411928 4.551685 2.584294 0.000000 3.634529 2.757055 3.823151 1.403626 4.972652 2.473169 2.410075 0.000000 4.174811 4.154123 5.008413 2.449902 6.272210 3.785428 2.798244 1.401187 0.000000 2.453686 4.797353 4.432417 2.455762 5.943135 3.861139 1.403372 2.797830 2.432554 0.000000 4.917480 3.277623 2.540405 4.458844 1.526666 3.197109 5.221862 5.306424 6.588707 6.523261 0.000000 3.703215 4.988130 5.240573 2.821646 6.669418 4.316286 2.414079 2.417596 1.403527 1.394792 7.103532 0.000000 5.668015 5.066626 6.315619 3.809804 7.454332 4.974351 4.292039 2.506864 1.493848 3.804540 7.635509 2.521890 0.000000 1.449336 5.491016 3.863439 3.688303 5.250073 4.303285 2.427800 4.836287 5.075715 2.847110 6.114439 4.240950 6.543377 0.000000 2.242351 3.040956 1.113540 2.900755 2.184629 2.138107 3.014736 4.241218 5.306691 4.380501 3.486137 5.349163 6.684582 3.346558 0.000000 2.273508 3.185662 1.111745 2.740908 2.185290 2.157364 2.866055 4.013620 5.031518 4.167952 2.716990 5.080203 6.387300 3.411489 1.757823 0.000000 4.658370 2.525901 2.169074 4.164290 1.111468 2.685029 4.998044 5.075033 6.437233 6.377832 2.165474 6.982117 7.515676 5.906844 2.617842 3.093571 0.000000 4.368151 3.842256 2.166717 4.723240 1.106669 3.460659 5.131296 5.905873 7.150528 6.521509 2.170568 7.400620 8.405528 5.336472 2.399193 2.608825 1.776783 0.000000 4.499856 2.402830 4.104232 2.150485 4.975558 2.624800 3.400061 1.097049 2.170640 3.894794 5.170351 3.416412 2.720165 5.796481 4.657388 4.454047 4.906007 6.003290 0.000000 2.740457 5.767679 5.090280 3.442506 6.616219 4.753494 2.173820 3.882834 3.410507 1.085064 7.244620 2.148152 4.668792 2.541252 4.896036 4.709212 7.127694 7.061694 4.979807 0.000000 5.069919 2.746875 2.810776 4.100841 2.174202 2.914971 5.077520 4.692560 5.982478 6.294838 1.098667 6.668855 6.885091 6.379428 3.872454 3.038784 2.510351 3.088031 4.399722 7.125810 0.000000 5.942085 4.048239 3.495430 5.494521 2.176990 4.160279 6.292767 6.289023 7.601561 7.607755 1.095385 8.172105 8.586734 7.103573 4.326546 3.744406 2.506185 2.506963 6.047427 8.328062 1.765803 0.000000 4.801390 3.985728 2.812107 4.654547 2.187082 3.635505 5.197914 5.562639 6.723770 6.426055 1.094387 7.087229 7.823927 5.854030 3.740410 2.535271 3.093832 2.552370 5.578763 7.047142 1.770968 1.768454 0.000000 4.596443 6.053004 6.307148 3.912151 7.748152 5.406591 3.401123 3.408325 2.164741 2.150472 8.156808 1.090512 2.737109 4.890913 6.377786 6.093315 8.071852 8.459660 4.321624 2.463641 7.708689 9.229393 8.094142 0.000000 6.199844 6.096261 7.169413 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5.139446 2.834765 6.462565 4.172958 6.553179 1.093689 4.144186 3.769911 6.580219 5.946430 6.081589 2.329417 6.678017 7.478158 6.046412 4.689540 6.789556 7.029906 7.236859 1.814223 0.000000 1.987269 5.791545 3.829706 4.335371 5.018690 4.617911 3.262587 5.611239 6.021619 3.902493 5.960238 5.288331 7.507885 1.097992 3.180397 3.382816 5.725352 4.879888 6.484884 3.637663 6.407949 6.859953 5.670120 5.978956 7.910169 8.022603 8.006866 1.805972 1.805941 0.000000 0.9558843 0.4701432 0.3334324 -9.91028 -9.90940 -9.90928 -9.90690 -9.90066 -9.88678 -9.87948 -9.87456 -9.86214 -0.99187 -0.96489 -0.79077 -0.72039 -0.70360 -0.69309 -0.66296 -0.62827 -0.60689 -0.57156 -0.53948 -0.52004 -0.49368 -0.46469 -0.44160 -0.43272 -0.42384 -0.40591 -0.39985 -0.39763 -0.38331 -0.37659 -0.36966 -0.35563 -0.34549 -0.33922 -0.33397 -0.32311 -0.31991 -0.31073 -0.29702 -0.28495 -0.27513 -0.27188 -0.26104 -0.23237 -0.19659 -0.19177 -0.07539 -0.02819 0.00588 0.04040 0.07977 0.09506 0.10204 0.10639 0.11058 0.12465 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1.792712 1.787734 0.000000 4.633052 6.090252 6.453493 3.942484 7.891102 5.450568 3.440403 3.416451 2.178638 2.166891 8.354556 1.096786 2.774566 4.890443 6.481044 6.311018 8.156972 8.611125 4.342913 2.473273 7.902748 9.434094 8.322072 0.000000 6.287427 6.102862 7.304386 4.673014 8.508499 5.952685 4.901075 3.468730 2.180608 4.078514 8.778593 2.670792 1.103767 6.929963 7.536756 7.382201 8.554753 9.422223 3.846768 4.745095 8.066136 9.766085 8.936746 2.421710 0.000000 6.271309 5.123889 6.653490 4.235342 7.646458 5.222349 4.892597 2.884711 2.180293 4.506875 7.670654 3.290904 1.106027 7.194386 7.121855 6.764733 7.670300 8.654019 2.852695 5.396927 6.826692 8.588536 7.871502 3.536783 1.784649 0.000000 6.263729 5.059172 6.686783 4.227452 7.710133 5.210103 4.890683 2.871719 2.179563 4.512498 8.043990 3.300907 1.105898 7.185240 6.930786 7.017889 7.548358 8.679235 2.826715 5.404805 7.278383 8.940366 8.411883 3.554251 1.784864 1.778159 0.000000 2.134016 6.157832 4.794725 4.126904 6.245499 4.959412 2.787900 5.110403 5.173180 2.840254 7.220332 4.173482 6.598196 1.106856 4.187408 4.477367 6.758402 6.369808 6.104745 2.315453 7.417823 8.218522 7.030814 4.666675 6.793639 7.303483 7.072042 0.000000 2.135031 6.215303 4.733994 4.142033 6.150901 4.971795 2.794357 5.134224 5.196565 2.846525 6.782575 4.188975 6.625218 1.106844 4.484418 4.043168 6.886144 6.314003 6.133057 2.309187 6.961724 7.814629 6.347265 4.679882 6.823036 7.106537 7.322249 1.811162 0.000000 2.046126 6.115025 4.173153 4.477532 5.427164 4.857097 3.333440 5.739285 6.131865 3.925478 6.330470 5.332874 7.637540 1.099895 3.613034 3.622656 6.141480 5.320226 6.615287 3.604548 6.751093 7.250332 5.979810 5.988277 7.989454 8.167098 8.153957 1.804576 1.804202 0.000000 0.9139437 0.4542415 0.3169272 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6271 LenP2D= 20863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.34D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.181127910386 -616.213509306422 -0.032381396036 -616.395699884137 -0.182190577715 -615.762560840787 0.633139043351 -616.430024582801 -0.667463742014 -616.490860212516 -0.060835629715 -616.491390179699 -0.000529967183 -616.491496598822 -0.000106419124 -616.491507337187 -0.000010738364 -616.491548324320 -0.000040987133 -616.491548190832 0.000000133487 -616.491548548013 -0.000000357181 -616.491548587219 -0.000000039206 -616.491548609133 -0.000000021914 -616.491548610354 -0.000000001221 -616.491548610383 -0.000000000028 -616.491548610385 -0.000000000002 -616.491548610 17 6.141219457731e+02 -3.203584216115e+03 1.089659861567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19436691e+00 1.44652891e+00 -4.88172508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000517358 0.007268218 -0.006503837 -0.026500570 -0.068558696 0.019098936 -0.015354696 0.008190234 -0.004898186 0.002438402 -0.007675793 0.004583584 -0.003791964 -0.004652915 -0.007505817 0.025650845 0.061566035 -0.018299110 -0.003164425 0.000123537 0.001317949 -0.000176591 -0.005061616 0.002456359 0.003528067 -0.003377460 0.002452313 -0.000323450 0.005508163 -0.003602402 -0.001716471 -0.004852954 0.004351622 0.005549892 -0.000174537 0.001092684 0.006550568 -0.008161409 0.005990161 -0.012118698 -0.000261302 -0.001405765 0.000393973 -0.001667312 0.004472279 -0.000670094 -0.003582751 -0.002174260 0.000699189 0.002545381 0.001287660 -0.000177989 0.001229677 -0.000002553 -0.000972390 0.001017410 -0.000816989 0.002020948 0.004833296 -0.002763331 0.002276595 -0.002796579 0.002028513 -0.006642716 -0.001152101 0.001350561 0.001451786 0.007954163 0.001692264 0.003851585 -0.000010697 0.000680442 0.004100966 0.002268149 -0.000652646 -0.001267688 -0.001401113 0.004094263 -0.000559131 -0.004174131 -0.000747918 0.006316024 0.001340566 -0.005952356 0.004994226 0.007130322 0.002131967 0.003096451 0.006586215 -0.003756389 0.068558696 0.011624614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.503130301878 -616.503144045893 -0.000013744015 -616.503143666251 0.000000379642 -616.503144150620 -0.000000484369 -616.503144158739 -0.000000008119 -616.503144161880 -0.000000003141 -616.503144162176 -0.000000000296 -616.503144162196 -0.000000000020 -616.503144162 8 6.133542805373e+02 -3.172584496232e+03 1.074645899380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V -18.804595 -18.738632 -9.977807 -9.977633 -9.961861 -9.917905 -9.916374 -9.915710 -9.914174 -9.904524 -9.892884 -9.886991 -9.878649 -9.864787 -0.980117 -0.934104 -0.784843 -0.714271 -0.699606 -0.689157 -0.659512 -0.625834 -0.608595 -0.569662 -0.538615 -0.520758 -0.490746 -0.464329 -0.439480 -0.424826 -0.417926 -0.404553 -0.398754 -0.394188 -0.382649 -0.374213 -0.365702 -0.352798 -0.344646 -0.339130 -0.331240 -0.321283 -0.311760 -0.309903 -0.295450 -0.282809 -0.276489 -0.272388 -0.268253 -0.230030 -0.199539 -0.190918 -0.083686 -0.033072 -0.001398 0.030512 0.078659 0.091438 0.100441 0.103463 0.105722 0.123013 0.129576 0.140384 0.149173 0.150744 0.156630 0.158201 0.166994 0.175173 0.176348 0.177634 0.179855 0.181201 0.192936 0.205102 0.212329 0.218643 0.226494 0.232081 0.244365 0.247747 0.259639 0.263786 0.277128 0.284668 0.287537 0.298617 0.299050 0.307164 0.307429 0.314842 0.323792 0.334272 0.337286 0.351272 0.358907 0.372622 0.374253 0.390707 0.403466 0.407603 0.412533 0.418299 0.434606 0.447145 0.455266 0.469305 0.474118 0.480573 0.508001 0.520124 0.524839 0.543894 0.571137 0.600827 0.608980 0.623636 0.646541 0.667671 0.693560 0.744948 0.769596 0.773593 0.807541 0.816086 0.853599 0.876502 0.892262 0.903370 0.913556 0.952656 0.968047 0.971078 0.997630 1.009745 1.029436 1.051588 1.060576 1.068222 1.069249 1.100293 1.106880 1.115140 1.123791 1.143228 1.155399 1.165951 1.207351 1.226150 1.273159 1.294448 1.320353 1.377422 1.443401 1.452879 1.696909 1.784768 22.298470 22.501984 22.516574 22.562758 22.577791 22.620667 22.638605 22.660618 22.684808 22.693792 22.714453 22.790341 41.550034 41.565304 29.116241 29.117060 15.955949 15.956253 15.958278 15.953200 15.955721 15.954917 15.954033 15.953263 15.956058 15.955415 15.958705 15.957793 2.536447 2.606277 1.547568 1.596094 1.481042 1.571207 1.584587 1.458174 1.594540 1.490236 1.512660 1.418319 1.481726 1.634433 1.309038 1.162247 1.315641 1.305710 1.260814 1.000164 1.339844 0.941133 1.506345 1.138909 1.163148 1.392140 1.429235 1.458760 1.574966 1.580915 1.601234 1.367525 1.258247 1.452126 1.576092 1.334234 1.665716 2.326762 1.722502 1.598450 1.720797 1.942390 1.153524 1.340998 1.203898 1.495828 1.225607 1.041184 1.100938 1.440715 1.084541 1.331246 1.139357 1.051063 1.339516 1.633557 1.359305 1.273919 1.285714 0.972042 1.364896 1.441957 1.093042 1.098672 1.449731 1.216192 1.422055 1.489639 1.911760 1.356122 1.279201 1.472210 1.588564 1.344763 1.361246 1.426636 1.636930 1.508127 1.732607 1.552363 1.526644 1.905658 1.726907 2.102151 1.489231 1.717566 2.144372 1.529982 1.936188 1.607465 2.319060 2.405612 2.141541 2.180579 2.297732 2.062320 2.395684 1.828873 1.620042 1.808634 2.458118 2.596903 2.610156 2.447571 2.558284 2.143229 2.252948 2.482747 2.760916 2.331323 2.467469 2.691690 2.861409 2.617368 3.155170 2.875971 2.678884 2.855510 2.929054 3.053568 3.004874 2.878572 2.505926 2.744250 2.817001 2.547221 2.798597 2.703942 2.670458 2.614026 2.675825 2.763527 2.880033 2.839020 2.883790 2.862554 2.624125 2.667990 2.818254 2.894700 3.006150 2.992242 5.152114 5.412141 57.412028 57.393451 57.413577 57.413456 57.408840 57.403196 57.392993 57.392448 57.390505 57.381367 57.393527 57.383756 105.842178 105.843759 6.133542805373D+02 PT1785.900S 2017-11-28T01:10:33.000+01:00 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 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.280766 -0.197054 -0.449946 0.135101 -0.391431 0.117432 0.229389 -0.481852 0.485734 -0.354035 -0.710378 -0.445306 -0.823244 -0.538045 0.248412 0.228465 0.221690 0.194322 0.279696 0.243517 0.243144 0.216369 0.202530 0.237745 0.222043 0.233382 0.234623 0.228880 0.225924 0.243656 0.00000 -9.91791 -9.91637 -9.91571 -9.91417 -9.90452 -9.89288 -9.88699 -9.87865 -9.86479 -0.98012 -0.93410 -0.78484 -0.71427 -0.69961 -0.68916 -0.65951 -0.62583 -0.60860 -0.56966 -0.53862 -0.52076 -0.49075 -0.46433 -0.43948 -0.42483 -0.41793 -0.40455 -0.39875 -0.39419 -0.38265 -0.37421 -0.36570 -0.35280 -0.34465 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5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 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0.20087 1.17419 0.81432 0.72305 0.73169 0.91017 0.90642 0.91505 0.21928 0.20014 0.21327 1.17435 0.81430 0.74842 0.68735 0.93593 0.79087 0.90674 0.20070 0.11235 0.16544 0.50523 0.25136 0.50610 0.26000 0.51083 0.26728 0.51468 0.29372 0.50820 0.20700 0.51587 0.24698 0.50983 0.24052 0.51183 0.27764 0.51137 0.29249 0.51629 0.25116 0.51161 0.26857 0.50780 0.25808 0.50782 0.25753 0.51134 0.26271 0.51148 0.26384 0.51278 0.24048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.277038 -0.241499 -0.463768 0.158575 -0.372783 0.127706 0.207763 -0.466464 0.459665 -0.346157 -0.699159 -0.430396 -0.807583 -0.536448 0.243417 0.233896 0.221896 0.191601 0.284798 0.237153 0.249656 0.210525 0.196137 0.232556 0.219824 0.234115 0.234644 0.225948 0.224675 0.246744 0.00000 1.28078985e+00 1.41038999e+00 -6.40783035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2554 3.5849 -1.6287 5.1090 -79.1308 -81.3962 -81.0726 -3.7956 1.2682 -6.7430 1.4024 -0.8630 -0.5394 -3.7956 1.2682 -6.7430 31.1388 95.1980 45.9446 23.9726 28.6547 15.0666 2.3795 33.5829 5.0408 -14.0475 -2971.3206 -1061.4117 -607.3016 81.6882 3.3024 62.8573 236.5727 -18.9295 247.0166 -701.0513 -628.5372 -249.1658 71.2455 -3.4667 38.8650 0 -616.5031442 8.568E-9 1.023E-5 1.0426748,-0.6416143,-0.4010604,-2.8219631,0.9428663,-5.0132556 C01 [X(C12H16O2)] 1.2807898 1.41039 -0.640783 @ -0.000028586 0.000018469 0.000021017 -0.000005631 0.000025085 -0.000006787 -0.000024792 -0.000016113 -0.000030615 0.000022430 -0.000023740 0.000008099 0.000009060 -0.000010214 -0.000005966 0.000005171 -0.000017113 0.000010831 0.000010042 -0.000017445 -0.000014499 -0.000012419 0.000014444 -0.000002747 0.000012257 0.000009148 -0.000000939 -0.000004339 0.000003859 0.000005078 0.000004475 0.000008630 0.000009567 -0.000012547 -0.000007967 0.000006071 0.000008320 -0.000007860 0.000008720 0.000009909 -0.000000170 -0.000021015 0.000006484 0.000004517 0.000011338 0.000012244 0.000005778 0.000008315 -0.000001875 -0.000000898 -0.000001226 0.000004452 0.000002456 0.000001387 -0.000003815 0.000002645 -0.000000546 0.000004982 -0.000003510 0.000001833 -0.000003127 0.000002315 -0.000006569 0.000000804 -0.000003163 -0.000000189 -0.000008372 -0.000000382 -0.000009763 0.000000616 0.000003604 0.000000415 -0.000003959 0.000003829 0.000001795 -0.000003368 0.000006148 0.000000212 -0.000003267 0.000005134 0.000005232 0.000005078 -0.000003247 0.000005065 -0.000001829 0.000001314 -0.000003043 0.000001601 -0.000005553 -0.000001072 176.12719999999996 AuxInfo=1/0/N:11,13,14,5,3,12,10,8,9,4,6,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s8;s7;s5;s9s10;s9;s1;s3;s3;s5;s5;s8;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000219477 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,13,14,5,3,12,10,8,9,4,6,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s8;s7;s5;s9s10;s9;s1;s3;s3;s5;s5;s8;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30998.inp" -scrdir="/scratch/" chk=000219477-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219477 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000041 0.094770 0.031442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.0811387680 172 400 172 52 52 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,13,14,5,3,12,10,8,9,4,6,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s8;s7;s5;s9s10;s9;s1;s3;s3;s5;s5;s8;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.246707 0.000000 2.786999 2.429177 0.000000 2.431633 2.398312 2.648921 0.000000 4.290606 2.812466 1.542182 3.986990 0.000000 2.989284 1.270101 1.528448 1.513562 2.572762 0.000000 1.404425 3.737298 3.160794 1.433167 4.683899 2.630271 0.000000 3.716322 2.755135 3.901416 1.420876 5.045094 2.488801 2.441676 0.000000 4.267500 4.163527 5.131896 2.493468 6.382819 3.824861 2.863487 1.411398 0.000000 2.469815 4.860945 4.574294 2.467144 6.089297 3.900477 1.417225 2.798582 2.463694 0.000000 5.141114 3.221873 2.577077 4.570655 1.545189 3.232598 5.377509 5.428460 6.753468 6.704119 0.000000 3.751253 5.022225 5.377460 2.845779 6.801825 4.353998 2.453893 2.416401 1.416671 1.410164 7.285533 0.000000 5.786353 5.068008 6.449219 3.879558 7.567156 5.030877 4.382484 2.551945 1.519033 3.861664 7.810272 2.562324 0.000000 1.466346 5.711122 4.120870 3.769942 5.545882 4.455576 2.463655 4.905028 5.144939 2.853524 6.393348 4.263581 6.631811 0.000000 2.476760 3.090893 1.109324 2.929653 2.200314 2.137369 3.118273 4.256681 5.371867 4.499716 3.527863 5.442617 6.752861 3.664450 0.000000 2.424971 3.200440 1.107414 2.840697 2.199955 2.159594 3.001227 4.149599 5.230198 4.351001 2.781961 5.283282 6.609926 3.612848 1.746820 0.000000 4.881267 2.570949 2.172271 4.225897 1.105798 2.736865 5.108084 5.109601 6.493330 6.483449 2.174403 7.062039 7.564294 6.195135 2.609043 3.099937 0.000000 4.589793 3.871484 2.165037 4.798201 1.108038 3.493997 5.261493 5.974685 7.263696 6.675913 2.181678 7.539494 8.521158 5.655045 2.424597 2.591805 1.783205 0.000000 4.569708 2.318488 4.113390 2.141375 4.973755 2.591317 3.416119 1.096502 2.184649 3.894446 5.221657 3.423643 2.777637 5.860318 4.603252 4.526802 4.869200 5.997772 0.000000 2.732538 5.853642 5.253904 3.463257 6.791901 4.808018 2.186690 3.891925 3.443245 1.093555 7.450532 2.163058 4.724563 2.510609 5.052935 4.904932 7.263147 7.251871 4.987929 0.000000 5.291178 2.652029 2.859376 4.222100 2.191680 2.954879 5.234952 4.826593 6.150399 6.469768 1.103597 6.848634 7.063513 6.636806 3.911196 3.131378 2.513416 3.101038 4.468808 7.319974 0.000000 6.174935 4.025724 3.535137 5.618768 2.199494 4.220099 6.457041 6.423265 7.773828 7.795953 1.105643 8.361038 8.768294 7.396748 4.368421 3.803744 2.530680 2.513908 6.115738 8.541865 1.785581 0.000000 4.984342 3.910330 2.832593 4.756194 2.201222 3.640042 5.341525 5.696003 6.915701 6.615746 1.107207 7.292932 8.038426 6.095949 3.780219 2.584963 3.103693 2.557932 5.645336 7.261039 1.792712 1.787734 0.000000 4.633052 6.090252 6.453493 3.942485 7.891102 5.450567 3.440403 3.416450 2.178637 2.166891 8.354556 1.096785 2.774565 4.890444 6.481044 6.311019 8.156971 8.611125 4.342913 2.473273 7.902748 9.434094 8.322072 0.000000 6.287427 6.102862 7.304386 4.673014 8.508499 5.952684 4.901075 3.468729 2.180607 4.078513 8.778593 2.670792 1.103766 6.929964 7.536755 7.382201 8.554752 9.422224 3.846767 4.745095 8.066136 9.766085 8.936746 2.421710 0.000000 6.271308 5.123889 6.653490 4.235342 7.646458 5.222348 4.892597 2.884711 2.180292 4.506874 7.670653 3.290903 1.106027 7.194386 7.121854 6.764732 7.670300 8.654019 2.852694 5.396926 6.826692 8.588536 7.871501 3.536783 1.784648 0.000000 6.263729 5.059172 6.686783 4.227453 7.710133 5.210102 4.890683 2.871718 2.179563 4.512498 8.043990 3.300907 1.105898 7.185241 6.930786 7.017889 7.548358 8.679236 2.826715 5.404805 7.278383 8.940367 8.411883 3.554250 1.784864 1.778160 0.000000 2.134016 6.157833 4.794725 4.126903 6.245499 4.959412 2.787899 5.110403 5.173180 2.840254 7.220332 4.173482 6.598196 1.106856 4.187408 4.477367 6.758402 6.369808 6.104745 2.315453 7.417823 8.218522 7.030814 4.666675 6.793639 7.303483 7.072042 0.000000 2.135030 6.215303 4.733994 4.142032 6.150901 4.971795 2.794356 5.134224 5.196565 2.846525 6.782575 4.188976 6.625217 1.106844 4.484417 4.043168 6.886143 6.314003 6.133057 2.309186 6.961724 7.814629 6.347265 4.679882 6.823035 7.106536 7.322248 1.811161 0.000000 2.046127 6.115026 4.173154 4.477532 5.427165 4.857098 3.333440 5.739286 6.131865 3.925479 6.330470 5.332874 7.637540 1.099894 3.613035 3.622657 6.141480 5.320227 6.615288 3.604548 6.751094 7.250333 5.979810 5.988277 7.989454 8.167098 8.153957 1.804575 1.804202 0.000000 C12H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,13,14,5,3,12,10,8,9,4,6,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s8;s7;s5;s9s10;s9;s1;s3;s3;s5;s5;s8;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9139436 0.4542415 0.3169272 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= 6786 NPrTT= 34272 LenC2= 6271 LenP2D= 20863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.34D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.200811494512 -616.185621475761 0.015190018750 -616.383265893765 -0.197644418004 -616.436165345477 -0.052899451711 -616.499351548098 -0.063186202621 -616.502469230269 -0.003117682171 -616.503031122597 -0.000561892328 -616.503096533852 -0.000065411255 -616.503103217652 -0.000006683799 -616.503096881307 0.000006336345 -616.503096931105 -0.000000049798 -616.503097056469 -0.000000125363 -616.503097081341 -0.000000024873 -616.503097098499 -0.000000017158 -616.503097099350 -0.000000000851 -616.503097099382 -0.000000000033 -616.503097099385 -0.000000000003 -616.503097099 17 6.133544528059e+02 -3.172584829791e+03 1.074646141118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.30D+02 1.05D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.33D+02 2.29D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 4.11D-01 6.70D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.43D-04 1.02D-03. 50 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.79D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.58D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 8.18D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.237 -4.076 159.050 6.947 2.913 81.741 301.703 9.482 317.725 22.911 16.297 130.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.300S 2017-11-28T01:16:36.000+01:00 -18.80459 -18.73863 -9.97780 -9.97763 -9.96186 -9.91789 -9.91637 -9.91570 -9.91417 -9.90451 -9.89288 -9.88699 -9.87865 -9.86479 -0.98012 -0.93410 -0.78483 -0.71427 -0.69960 -0.68915 -0.65951 -0.62583 -0.60859 -0.56966 -0.53861 -0.52076 -0.49074 -0.46433 -0.43948 -0.42482 -0.41792 -0.40455 -0.39875 -0.39419 -0.38265 -0.37421 -0.36570 -0.35280 -0.34464 -0.33913 -0.33124 -0.32128 -0.31176 -0.30990 -0.29545 -0.28281 -0.27649 -0.27239 -0.26825 -0.23002 -0.19954 -0.19092 -0.08368 -0.03307 -0.00139 0.03052 0.07865 0.09146 0.10044 0.10346 0.10572 0.12301 0.12958 0.14040 0.14918 0.15075 0.15664 0.15820 0.16700 0.17518 0.17635 0.17764 0.17986 0.18120 0.19294 0.20510 0.21235 0.21866 0.22651 0.23210 0.24437 0.24776 0.25965 0.26379 0.27715 0.28468 0.28755 0.29865 0.29906 0.30716 0.30744 0.31484 0.32382 0.33427 0.33731 0.35126 0.35895 0.37264 0.37428 0.39073 0.40347 0.40762 0.41255 0.41830 0.43461 0.44715 0.45527 0.46930 0.47413 0.48057 0.50799 0.52012 0.52480 0.54388 0.57115 0.60083 0.60898 0.62365 0.64655 0.66764 0.69356 0.74494 0.76958 0.77355 0.80755 0.81607 0.85360 0.87651 0.89226 0.90336 0.91357 0.95265 0.96804 0.97109 0.99767 1.00977 1.02944 1.05160 1.06058 1.06823 1.06929 1.10030 1.10687 1.11514 1.12380 1.14324 1.15541 1.16597 1.20738 1.22617 1.27318 1.29445 1.32039 1.37742 1.44341 1.45289 1.69693 1.78478 22.29848 22.50198 22.51658 22.56276 22.57780 22.62067 22.63861 22.66062 22.68481 22.69379 22.71446 22.79035 41.55004 41.56531 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.277091 -0.241543 -0.463881 0.158420 -0.372635 0.127827 0.207803 -0.466425 0.459622 -0.346031 -0.699226 -0.430301 -0.807570 -0.536415 0.243428 0.233891 0.221870 0.191571 0.284784 0.237140 0.249651 0.210532 0.196155 0.232520 0.219822 0.234108 0.234632 0.225932 0.224657 0.246755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.277091 -0.241543 0.013437 0.158420 0.040806 0.127827 0.207803 -0.181642 0.459622 -0.108891 -0.042888 -0.197782 -0.119008 0.160928 0.00000 1.10998645e+00 1.64911383e+00 2.96720111e-01 1.78237238e+02 -4.07584057e+00 1.59049763e+02 6.94656222e+00 2.91339964e+00 8.17410772e+01 -16.2963 -9.0175 -0.0008 -0.0006 -0.0005 2.9141 14.9263 21.2191 53.6275 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0364 21.1662 53.4918 87.1629 109.7781 123.4255 138.7122 168.4784 195.4614 220.9253 245.6093 262.2616 286.4615 342.4554 348.6071 389.0287 401.6583 418.8491 455.7500 521.6233 581.4690 593.4344 637.9252 695.9732 710.5330 733.4800 793.7683 810.9822 853.6021 869.5519 903.7835 927.6284 966.3419 977.5988 993.1162 1034.1345 1052.7559 1063.1477 1072.3302 1100.1836 1111.2928 1137.6478 1152.8617 1173.6953 1211.1777 1221.5249 1231.9594 1267.5731 1279.6974 1340.8212 1345.7893 1377.0471 1381.9352 1394.1693 1402.2134 1406.4689 1435.8168 1454.9417 1468.9186 1469.9572 1470.3906 1474.2359 1477.9985 1488.7928 1490.7752 1563.7262 1579.0592 1622.7906 2964.8274 2975.0118 2976.7811 2978.7803 2992.0078 3026.5595 3045.8343 3056.2909 3058.5605 3068.6543 3082.9368 3089.4964 3125.3558 3127.2231 3136.2497 3167.5232 3.9662 1.0459 2.7453 2.9463 3.2945 3.4265 2.2673 3.9703 1.9734 2.0848 1.1309 3.5338 1.9305 3.6597 3.6307 3.5652 3.3128 3.1922 4.8662 2.8325 4.2069 2.9414 4.1934 2.8410 4.6185 3.2255 1.7921 1.4567 3.3907 2.1324 2.0210 1.3585 1.3517 4.4943 1.9199 2.3928 1.5559 1.4602 2.0141 2.3455 1.2603 1.6413 1.6853 1.6213 1.2896 2.8983 2.2789 1.2782 1.5810 1.4353 1.7063 7.4727 1.2633 2.0807 1.5004 1.1369 1.1950 1.0841 1.0566 1.0470 1.2112 1.0500 1.1129 1.9355 1.0554 7.2420 6.3601 6.6960 1.0325 1.0369 1.0625 1.0370 1.0627 1.0957 1.0979 1.1043 1.0979 1.0990 1.0990 1.1001 1.0975 1.0919 1.0910 1.0933 0.0001 0.0003 0.0046 0.0132 0.0234 0.0308 0.0257 0.0664 0.0444 0.0600 0.0402 0.1432 0.0933 0.2529 0.2600 0.3179 0.3149 0.3300 0.5955 0.4541 0.8380 0.6103 1.0054 0.8108 1.3738 1.0224 0.6653 0.5645 1.4556 0.9500 0.9726 0.6887 0.7437 2.5307 1.1156 1.5077 1.0160 0.9724 1.3645 1.6727 0.9170 1.2516 1.3197 1.3159 1.1146 2.5480 2.0378 1.2100 1.5255 1.5203 1.8207 8.3488 1.4215 2.3828 1.7382 1.3251 1.4515 1.3521 1.3432 1.3330 1.5428 1.3445 1.4324 2.5276 1.3820 10.4336 9.3435 10.3895 5.3471 5.4070 5.5474 5.4215 5.6053 5.9134 6.0009 6.0776 6.0512 6.0976 6.1544 6.1865 6.3163 6.2915 6.3225 6.4632 2.4515 0.1967 0.6956 2.7889 1.6882 3.1449 1.5423 0.1647 0.2622 4.3853 0.0964 0.6577 6.4895 2.4266 2.0481 0.5580 9.9108 1.0251 4.8210 10.4502 3.6181 2.0265 5.4542 1.8272 15.0678 0.4637 21.3556 45.1325 5.4067 5.9827 10.5285 1.4824 3.1258 51.4893 5.4009 9.9301 12.8284 14.2652 7.8279 18.5906 0.1531 24.6435 32.1170 95.5797 2.7433 114.3602 20.2079 2.8071 70.6280 0.5049 34.6226 10.3048 34.5522 43.5451 43.2355 27.2694 5.9656 17.0966 17.6899 12.4513 103.6432 10.7489 12.5502 58.1094 12.1511 115.6045 26.7359 29.1317 68.6939 40.3698 35.8387 35.0998 29.4372 10.1338 8.7376 38.8967 21.0214 63.3843 19.3401 41.4330 30.5889 3.6012 6.2657 16.5430 8 8 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 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