Gaussian 09 GINC-KIMIK2069 CBGUSER 000231159 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,8,13,12,11,10,9,7,6,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s5;s4;s4;s6s9;s7;s10s12;s8;s6;s8;s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32704.inp" -scrdir="/scratch/" chk=000231159.chk nprocshared=4 mem=3GB #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 000231159 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 5 3 4 7 5 6 9 10 8 11 15 12 18 14 16 17 11 19 13 20 21 13 22 23 24 25 26 1.2072 1.4331 1.4203 1.4323 1.506 1.3745 1.4311 1.4319 1.5154 1.4242 1.0903 1.372 1.0901 1.5218 1.1113 1.1103 1.3722 1.0897 1.3718 1.0893 1.0892 1.4259 1.0895 1.089 1.0999 1.0951 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 9 1 1 3 3 3 11 2 2 12 5 5 5 14 14 16 4 4 11 4 4 13 6 6 9 7 7 13 10 10 12 8 8 8 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 7 7 5 6 6 9 10 10 3 8 8 11 15 15 12 18 18 14 16 17 16 17 17 11 19 19 13 20 20 9 21 21 13 22 22 12 23 23 24 25 26 25 26 26 118.555 122.4843 118.9598 119.6972 120.8303 119.4723 119.497 119.2638 121.2388 122.1361 124.0956 113.7578 120.2978 120.9977 118.7037 120.5007 119.0427 120.4503 112.2701 108.4501 109.9683 110.3744 110.5362 104.9692 120.5043 118.644 120.8512 120.4951 118.6013 120.9035 120.3049 118.6827 121.0122 120.5086 120.8053 118.6856 120.2672 120.9835 118.7488 111.1843 111.5291 111.5529 107.9841 106.4519 107.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 6 6 2 2 5 5 2 2 10 10 2 2 9 9 1 1 1 3 3 3 3 3 15 15 2 2 18 18 5 5 5 16 16 16 17 17 17 4 4 19 19 4 4 20 20 7 7 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 5 6 5 6 9 10 9 10 12 18 12 18 1 8 1 8 11 15 11 15 11 19 11 19 13 20 13 20 14 16 17 14 16 17 9 21 9 21 13 22 13 22 24 25 26 24 25 26 24 25 26 6 21 6 21 12 23 12 23 10 23 10 23 178.9245 -1.2367 -1.407 178.4318 0.6997 -179.5321 -178.9807 0.7874 179.6933 -1.2105 -0.6394 178.4568 96.44 -84.6917 -83.401 95.4673 0.9388 -178.7388 -179.222 1.1004 0.1222 179.8508 -179.6413 0.0873 -0.3661 179.7969 179.3979 -0.4391 -12.4848 109.7392 -135.9973 168.6724 -69.1036 45.1599 -0.0876 -179.967 179.5974 -0.2821 0.0564 179.7794 -179.027 0.6961 52.5429 173.1305 -66.1195 -68.5819 52.0057 172.7557 175.7371 -63.6753 57.0747 -0.4436 179.433 179.8339 -0.2895 -0.2218 -179.9507 179.6113 -0.1175 0.3819 -179.8832 -179.3469 0.3879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5537 LenP2D= 19172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.25D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00233 0.01066 0.01677 0.01715 0.01774 0.01843 0.01947 0.01982 0.02001 0.02062 0.02097 0.02111 0.02153 0.02186 0.02246 0.02274 0.02730 0.03738 0.04105 0.05560 0.05600 0.05825 0.09084 0.13293 0.14014 0.15671 0.15852 0.15976 0.15997 0.16001 0.16004 0.16042 0.16229 0.16481 0.20209 0.22011 0.22104 0.22314 0.22772 0.23654 0.24523 0.24779 0.25159 0.27973 0.29845 0.30961 0.32088 0.32650 0.33061 0.33779 0.33992 0.34255 0.34773 0.34841 0.34865 0.34889 0.34910 0.34931 0.34993 0.36907 0.38810 0.39106 0.39764 0.41027 0.42284 0.46018 0.48254 0.48703 0.49195 0.49803 0.80633 RFO step: Lambda=-3.31753559D-08. 1 2 0.00064783 0.00000060 0.00000058 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.39406 2.73673 2.74534 2.71466 2.85091 2.65770 2.70906 2.71106 2.90385 2.69192 2.06924 2.64028 2.06680 2.92470 2.09688 2.08303 2.63811 2.07229 2.63649 2.07229 2.06913 2.70202 2.07024 2.06969 2.08468 2.08645 2.09011 2.06742 2.15717 2.05720 2.17366 2.08838 2.02088 2.08968 2.08686 2.10640 2.09595 2.08292 2.09849 2.11983 2.06386 2.09930 2.11557 2.08889 2.07810 1.96562 1.83462 1.94973 1.89385 1.95128 1.86095 2.10669 2.07285 2.10353 2.11098 2.07040 2.10171 2.09230 2.08783 2.10300 2.10526 2.09107 2.08680 2.08924 2.10245 2.09133 1.91803 1.93284 1.94819 1.89701 1.88157 1.88463 3.05159 -0.06410 -0.14809 3.01940 0.02137 3.13923 -3.06549 0.05237 -3.12817 -0.02485 -0.04435 3.05897 2.48198 -0.77616 -0.68461 2.34043 0.06139 -3.10154 -3.05651 0.06375 0.02598 -3.13193 -3.09161 0.03367 -0.02324 3.13308 3.09438 -0.03248 -0.91188 1.14685 -3.12488 2.34539 -1.87906 0.13240 -0.01358 3.11653 -3.13341 -0.00329 0.00631 3.13606 -3.09724 0.03250 0.89291 2.98901 -1.19374 -1.13061 0.96549 3.06593 3.10508 -1.08200 1.01843 -0.03064 3.12253 3.12755 -0.00246 -0.01571 -3.13794 3.11089 -0.01134 0.02463 -3.13620 -3.10515 0.01721 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 -0.00005 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00006 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00008 0.00005 -0.00012 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00010 -0.00013 -0.00012 -0.00015 0.00014 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00004 -0.00014 0.00006 0.00010 0.00003 -0.00001 -0.00004 -0.00020 -0.00012 -0.00028 0.00009 0.00006 0.00016 0.00013 -0.00009 -0.00006 -0.00016 -0.00014 -0.00003 0.00010 0.00013 0.00025 0.00014 0.00021 -0.00001 0.00006 0.00009 -0.00010 0.00013 -0.00006 -0.00001 -0.00004 -0.00005 -0.00007 0.00060 0.00040 0.00043 0.00048 0.00027 0.00030 0.00005 -0.00005 -0.00002 -0.00012 0.00009 0.00009 0.00006 0.00006 0.00075 0.00077 0.00070 0.00094 0.00096 0.00089 0.00079 0.00080 0.00074 -0.00016 -0.00007 0.00003 0.00012 -0.00007 0.00001 -0.00004 0.00004 0.00004 -0.00004 0.00003 -0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00009 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00006 0.00000 -0.00009 -0.00004 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00011 -0.00001 -0.00005 -0.00002 -0.00032 0.00022 -0.00008 0.00045 -0.00001 0.00005 -0.00022 -0.00017 0.00005 -0.00008 0.00027 0.00014 0.00025 0.00038 -0.00027 -0.00014 -0.00021 -0.00034 0.00028 0.00015 -0.00023 0.00014 -0.00028 0.00008 -0.00003 0.00004 0.00003 0.00010 -0.00012 -0.00018 -0.00007 -0.00025 -0.00030 -0.00020 -0.00002 0.00005 0.00011 0.00019 -0.00019 -0.00015 -0.00006 -0.00002 0.00081 0.00077 0.00080 0.00078 0.00074 0.00077 0.00078 0.00075 0.00078 0.00024 0.00017 -0.00013 -0.00020 0.00012 0.00000 0.00005 -0.00007 -0.00001 0.00011 -0.00006 0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00008 -0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00006 -0.00001 -0.00005 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00009 0.00007 -0.00013 0.00002 -0.00006 0.00003 -0.00001 0.00001 -0.00001 0.00012 -0.00006 -0.00012 -0.00024 0.00010 0.00019 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00018 0.00018 0.00009 -0.00003 -0.00003 -0.00036 0.00002 -0.00020 0.00017 0.00008 0.00011 -0.00006 -0.00004 -0.00004 -0.00014 0.00011 0.00001 0.00022 0.00048 -0.00014 0.00012 -0.00007 -0.00013 0.00027 0.00021 -0.00013 0.00004 -0.00016 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00048 0.00022 0.00036 0.00023 -0.00003 0.00010 0.00003 0.00001 0.00009 0.00007 -0.00010 -0.00005 0.00000 0.00005 0.00156 0.00154 0.00150 0.00172 0.00170 0.00166 0.00157 0.00155 0.00151 0.00008 0.00010 -0.00010 -0.00008 0.00005 0.00001 0.00001 -0.00004 0.00002 0.00007 -0.00003 0.00002 2.39405 2.73675 2.74533 2.71467 2.85087 2.65767 2.70905 2.71106 2.90392 2.69188 2.06924 2.64025 2.06678 2.92471 2.09690 2.08299 2.63809 2.07227 2.63645 2.07228 2.06912 2.70200 2.07024 2.06968 2.08464 2.08645 2.09009 2.06739 2.15722 2.05718 2.17361 2.08839 2.02091 2.08970 2.08687 2.10637 2.09603 2.08299 2.09836 2.11985 2.06380 2.09933 2.11556 2.08891 2.07810 1.96573 1.83455 1.94961 1.89361 1.95138 1.86115 2.10669 2.07286 2.10352 2.11098 2.07041 2.10171 2.09229 2.08783 2.10301 2.10528 2.09108 2.08676 2.08924 2.10246 2.09132 1.91799 1.93266 1.94836 1.89710 1.88154 1.88460 3.05123 -0.06409 -0.14829 3.01957 0.02146 3.13934 -3.06555 0.05233 -3.12822 -0.02499 -0.04424 3.05898 2.48220 -0.77568 -0.68475 2.34055 0.06132 -3.10167 -3.05624 0.06396 0.02584 -3.13189 -3.09177 0.03369 -0.02329 3.13308 3.09437 -0.03245 -0.91140 1.14707 -3.12453 2.34562 -1.87909 0.13250 -0.01355 3.11654 -3.13332 -0.00322 0.00621 3.13601 -3.09724 0.03255 0.89447 2.99055 -1.19223 -1.12890 0.96719 3.06759 3.10665 -1.08046 1.01995 -0.03056 3.12263 3.12745 -0.00254 -0.01566 -3.13793 3.11090 -0.01138 0.02465 -3.13614 -3.10517 0.01722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.003622 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.614389e-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 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 5 3 4 7 5 6 9 10 8 11 15 12 18 14 16 17 11 19 13 20 21 13 22 23 24 25 26 1.2669 1.4482 1.4528 1.4365 1.5086 1.4064 1.4336 1.4346 1.5366 1.4245 1.095 1.3972 1.0937 1.5477 1.1096 1.1023 1.396 1.0966 1.3952 1.0966 1.0949 1.4298 1.0955 1.0952 1.1032 1.1041 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 9 1 1 3 3 3 11 2 2 12 5 5 5 14 14 16 4 4 11 4 4 13 6 6 9 7 7 13 10 10 12 8 8 8 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 7 7 5 6 6 9 10 10 3 8 8 11 15 15 12 18 18 14 16 17 16 17 17 11 19 19 13 20 20 9 21 21 13 22 22 12 23 23 24 25 26 25 26 26 118.4547 123.5965 117.8687 124.5415 119.6555 115.7878 119.73 119.5682 120.6876 120.0888 119.3425 120.2347 121.4571 118.2504 120.2811 121.2131 119.6848 119.0665 112.6215 105.1158 111.7112 108.5094 111.8 106.6247 120.7042 118.7658 120.5233 120.9504 118.6252 120.419 119.8799 119.6238 120.4931 120.6225 119.8095 119.5646 119.7046 120.4615 119.8246 109.895 110.7436 111.6229 108.6904 107.8059 107.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 6 6 2 2 5 5 2 2 10 10 2 2 9 9 1 1 1 3 3 3 3 3 15 15 2 2 18 18 5 5 5 16 16 16 17 17 17 4 4 19 19 4 4 20 20 7 7 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 5 6 5 6 9 10 9 10 12 18 12 18 1 8 1 8 11 15 11 15 11 19 11 19 13 20 13 20 14 16 17 14 16 17 9 21 9 21 13 22 13 22 24 25 26 24 25 26 24 25 26 6 21 6 21 12 23 12 23 10 23 10 174.8431 -3.6729 -8.485 172.9989 1.2246 179.8648 -175.6397 3.0005 -179.2312 -1.4238 -2.5412 175.2662 142.2071 -44.4708 -39.2251 134.097 3.5176 -177.7049 -175.1249 3.6526 1.4884 -179.4463 -177.1363 1.9291 -1.3318 179.5123 177.295 -1.8608 -52.2471 65.7095 -179.0425 134.3811 -107.6623 7.5857 -0.778 178.5643 -179.531 -0.1887 0.3618 179.683 -177.4589 1.8624 51.1598 171.2578 -68.396 -64.7794 55.3186 175.6648 177.9077 -61.9943 58.3519 -1.7557 178.9079 179.1954 -0.141 -0.9 -179.7906 178.2408 -0.6498 1.4111 -179.6911 -177.9118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,8,13,12,11,10,9,7,6,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s5;s4;s4;s6s9;s7;s10s12;s8;s6;s8;s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.324069 0.000000 2.379031 1.433108 0.000000 4.599365 1.420340 2.452981 0.000000 1.207248 2.541729 1.506018 3.834109 0.000000 3.189567 2.441737 1.374498 2.817386 2.488824 0.000000 3.558866 1.432301 2.511992 2.457418 2.950315 3.762056 0.000000 2.409396 3.338166 2.530535 4.589080 1.515446 3.387003 3.511185 0.000000 5.067625 2.463177 2.810104 1.431139 4.315948 2.425675 3.766663 5.110671 0.000000 5.719603 2.460883 3.762888 1.431873 5.002493 4.249193 2.813854 5.650032 2.494771 0.000000 4.508225 2.827554 2.427531 2.434122 3.806181 1.424237 4.259343 4.632782 1.372245 3.745671 0.000000 4.883762 2.434911 3.757333 2.817080 4.322235 4.876545 1.372032 4.781745 4.248094 2.426240 5.076004 0.000000 5.833745 2.822882 4.255475 2.434226 5.192862 5.076978 2.429410 5.726843 3.744986 1.371751 4.868228 1.425898 0.000000 2.810745 4.599859 3.869581 5.944874 2.521950 4.766326 4.432881 1.521751 6.566790 6.906525 6.081344 5.630854 6.776597 0.000000 3.215296 3.437830 2.149760 3.907337 2.703394 1.090268 4.657610 3.497166 3.399286 5.339189 2.169952 5.857504 6.146805 4.731172 0.000000 3.048625 3.857406 2.845140 4.913430 2.144196 3.263563 4.329169 1.111312 5.153414 6.083892 4.473007 5.582655 6.358121 2.174464 3.142089 0.000000 3.193936 3.038889 2.686474 4.206013 2.162997 3.672957 3.021993 1.110299 4.902954 5.081362 4.691725 4.129238 5.050015 2.175755 4.042605 1.762159 0.000000 3.019724 2.180735 2.743215 3.440736 2.576734 4.110445 1.090057 3.008094 4.639670 3.903792 4.897793 2.141636 3.422638 3.618700 4.827821 3.999378 2.645762 0.000000 6.140352 3.441663 3.899768 2.175038 5.405626 3.421825 4.629911 6.164519 1.089710 2.709366 2.145736 4.872077 4.075374 7.633480 4.305950 6.162080 5.897235 5.581169 0.000000 6.682854 3.439452 4.625334 2.174875 5.961376 4.871964 3.903087 6.611723 2.708751 1.089277 4.075317 3.422595 2.145475 7.922768 5.940780 6.948157 6.042240 4.992998 2.465966 0.000000 5.286867 3.916417 3.400197 3.430564 4.657085 2.168844 5.348315 5.435324 2.146984 4.638419 1.089193 6.143601 5.845644 6.863724 2.470644 5.107016 5.576747 5.966847 2.492240 4.787413 0.000000 5.421159 3.430425 4.652713 3.906276 4.969601 5.856886 2.144893 5.300017 5.337315 3.398944 6.145031 1.089504 2.170620 5.907344 6.791465 6.199538 4.614185 2.482452 5.940124 4.306106 7.218855 0.000000 6.859228 3.911541 5.344319 3.430425 6.249328 6.144346 3.401241 6.729523 4.637499 2.146066 5.845434 2.170888 1.088986 7.715094 7.220446 7.379449 5.992957 4.303567 4.787150 2.491797 6.775412 2.472640 0.000000 2.630240 5.140039 4.201991 6.485201 2.736217 4.931801 5.104968 2.176066 6.977470 7.550380 6.328469 6.371874 7.502799 1.099917 4.690672 2.583617 3.096750 4.284758 8.060391 8.554500 7.019411 6.683554 8.477084 0.000000 3.881184 5.380319 4.695761 6.660364 3.475774 5.508097 5.193469 2.176721 7.257004 7.577805 6.771373 6.303230 7.426667 1.095114 5.432010 2.480938 2.555374 4.418695 8.292222 8.569047 7.509198 6.525117 8.323843 1.775640 0.000000 2.948581 4.626024 4.166108 6.022419 2.845230 5.266923 4.133895 2.178681 6.842877 6.820676 6.532449 5.212159 6.487208 1.097303 5.387185 3.095258 2.515014 3.159407 7.903486 7.883267 7.410075 5.312138 7.353145 1.759979 1.772712 0.000000 1.1013252 0.5504121 0.4031600 -9.91206 -9.91021 -9.91017 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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 -18.76433 -9.99091 -9.92294 -9.91995 -9.91551 -9.91206 -9.91021 -9.91017 -9.90976 -9.90958 -9.90914 -9.90905 -9.90653 -9.88296 -0.98901 -0.81055 -0.76098 -0.72659 -0.70460 -0.68255 -0.66805 -0.60433 -0.57191 -0.56435 -0.55061 -0.49282 -0.46930 -0.45745 -0.45141 -0.42617 -0.42081 -0.40096 -0.39081 -0.38367 -0.38224 -0.36410 -0.36023 -0.34394 -0.34172 -0.33113 -0.32134 -0.30586 -0.30358 -0.30236 -0.29943 -0.26142 -0.23097 -0.20769 -0.20139 -0.07459 -0.06132 -0.04578 -0.01415 0.04541 0.07767 0.09721 0.10538 0.11071 0.12223 0.12887 0.13133 0.13951 0.14028 0.15920 0.16129 0.16749 0.17546 0.18381 0.19439 0.19660 0.20741 0.21645 0.22040 0.23422 0.24773 0.25411 0.26122 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7.301308 7.368459 4.404820 6.592847 1.785080 1.787831 0.000000 1.0320649 0.5791591 0.3857986 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5543 LenP2D= 19140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.775381875806 -576.813574598469 -0.038192722662 -576.951328676286 -0.137754077818 -576.469946397007 0.481382279279 -576.985156392260 -0.515209995253 -577.028765480119 -0.043609087858 -577.029207372216 -0.000441892097 -577.029285905452 -0.000078533236 -577.029302945504 -0.000017040052 -577.029412817509 -0.000109872004 -577.029412726510 0.000000090999 -577.029413079003 -0.000000352493 -577.029413137085 -0.000000058082 -577.029413163304 -0.000000026219 -577.029413164080 -0.000000000776 -577.029413164128 -0.000000000048 -577.029413164135 -0.000000000007 -577.029413164143 -0.000000000008 -577.029413164 18 5.747402792307e+02 -2.973526107144e+03 1.006008146548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.23571559e-01 -4.16357405e-02 -1.03367761e+00 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035709560 0.007679132 0.068958047 0.010008282 0.005197084 0.000816055 0.002120198 0.012556109 0.003289846 -0.014689784 -0.006775557 -0.002398398 -0.035318818 -0.009279848 -0.062877280 -0.001402089 -0.016119138 -0.000770577 0.014216731 -0.008843065 0.000762334 0.004360299 0.005174795 -0.009024670 -0.013555671 0.008616717 -0.001408536 -0.000556626 -0.016266906 -0.001095062 0.011179841 -0.012045402 0.000894019 -0.011780313 0.012055841 -0.000756979 -0.002035343 0.016804880 0.000910693 0.008634182 0.002101955 0.001567285 0.003869216 -0.001033326 0.000353307 -0.001959412 -0.000861657 0.001492650 -0.001041429 -0.002823162 0.001867861 0.003180426 0.002573694 0.001086239 -0.004015480 -0.002038869 -0.000660759 -0.004414555 -0.002090695 -0.000642271 -0.001201485 -0.004135350 -0.000445185 0.001122818 0.004012186 0.000493169 -0.004170088 0.001804803 -0.000398080 0.001277841 -0.001677576 0.001516380 0.002339402 0.001287462 -0.005560159 -0.001877703 0.004125892 0.002030074 0.068958047 0.013535681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.039832745362 -577.039845750671 -0.000013005308 -577.039845668137 0.000000082533 -577.039845777246 -0.000000109109 -577.039845783372 -0.000000006125 -577.039845785109 -0.000000001737 -577.039845785277 -0.000000000168 -577.039845785297 -0.000000000020 -577.039845785300 -0.000000000002 -577.039845785 9 5.740455051911e+02 -2.957083139200e+03 9.982102086531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -18.752577 -9.988796 -9.932877 -9.928632 -9.924958 -9.920329 -9.918119 -9.918046 -9.917389 -9.917361 -9.916961 -9.916240 -9.906313 -9.890799 -0.947462 -0.806287 -0.757203 -0.722978 -0.699625 -0.682330 -0.667039 -0.600907 -0.574190 -0.564881 -0.550967 -0.495105 -0.471188 -0.455287 -0.447880 -0.425694 -0.412823 -0.396860 -0.387807 -0.382024 -0.374916 -0.363190 -0.360150 -0.350030 -0.342637 -0.322513 -0.315853 -0.308303 -0.303496 -0.299211 -0.295736 -0.262603 -0.233639 -0.208952 -0.198422 -0.098467 -0.060888 -0.052034 -0.007535 0.038581 0.079977 0.100280 0.103954 0.107354 0.117362 0.120391 0.126847 0.134995 0.138060 0.150367 0.158550 0.161449 0.169504 0.181834 0.192986 0.199612 0.209352 0.212922 0.220828 0.232131 0.245862 0.248180 0.252061 0.270135 0.271167 0.276610 0.289658 0.303032 0.306498 0.314773 0.331866 0.338216 0.339244 0.346352 0.355767 0.359710 0.368599 0.372260 0.376367 0.385507 0.387604 0.395913 0.401623 0.409448 0.418545 0.425125 0.433618 0.448204 0.454392 0.469370 0.482514 0.498873 0.513169 0.536697 0.542587 0.560902 0.571352 0.586181 0.604656 0.607062 0.628322 0.640126 0.681555 0.700525 0.723149 0.740194 0.770986 0.775007 0.816830 0.846562 0.866910 0.897619 0.928985 0.945714 0.952759 0.960819 0.981173 0.990675 0.994908 1.020780 1.063986 1.091586 1.096235 1.119779 1.125940 1.154240 1.172447 1.174808 1.226634 1.237915 1.266680 1.308812 1.372800 1.437142 1.481285 1.667005 22.270503 22.465033 22.529307 22.560840 22.567837 22.586656 22.609202 22.642779 22.664849 22.687370 22.718526 22.760363 22.782611 41.546605 29.117022 15.955909 15.953632 15.953456 15.952896 15.954148 15.954243 15.955487 15.955329 15.954119 15.955809 15.953931 15.956265 15.957625 2.614395 1.490431 1.525867 1.579816 1.471180 1.649503 1.645442 1.521001 1.484064 1.508060 1.384140 1.377508 1.348886 1.300885 1.341554 1.200218 1.234265 1.209521 1.232493 1.444765 1.363537 1.293645 1.644712 1.113296 1.398014 1.252796 1.357499 1.369288 1.399441 1.283785 1.438133 1.247050 1.177093 1.427550 2.163049 1.636945 1.637579 1.446227 1.578575 1.602394 1.127299 1.203855 1.232168 1.084311 1.238601 1.588549 1.251406 1.237572 1.123737 1.227658 1.358042 1.378868 1.021192 1.011473 1.394278 1.394749 1.162696 1.126651 1.177879 1.268338 1.437851 1.356513 1.252604 1.547736 1.427745 1.430336 1.369632 1.606629 1.571328 1.727471 1.855344 1.628280 1.516919 1.497716 2.059671 2.003421 1.454528 1.702248 1.611687 1.564795 2.071343 1.618787 2.026447 1.993808 1.646207 2.575136 1.835932 1.926995 2.531624 1.916280 2.126172 1.714853 2.215408 1.835154 2.572948 1.721749 2.075820 2.300434 2.319822 2.186498 2.864153 3.084742 2.486025 2.629260 2.495592 2.290306 1.824194 2.516138 2.290763 2.528293 2.816319 2.966148 2.945916 2.803521 2.937181 2.916743 2.943659 2.852775 2.934455 2.936432 2.955998 2.527305 2.613276 2.662642 2.600427 2.777156 2.730802 2.685970 3.055554 2.908969 2.668636 2.708966 2.802015 2.866545 2.900142 5.179962 57.411982 57.406609 57.413828 57.402120 57.404914 57.404764 57.400843 57.379185 57.401196 57.403658 57.399131 57.390675 57.376894 105.844352 5.740455051911D+02 PT2961.800S Wed Jan 3 17:41:28 2018 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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.146013 0.179020 0.288930 0.373897 0.017183 -0.424876 -0.367023 -0.482293 -0.447646 -0.428000 -0.238849 -0.263301 -0.243704 -0.686903 0.250367 0.245074 0.256716 0.245363 0.243509 0.242518 0.234797 0.233190 0.233994 0.242246 0.221146 0.220662 0.00000 -9.92033 -9.91812 -9.91805 -9.91739 -9.91736 -9.91696 -9.91624 -9.90631 -9.89080 -0.94746 -0.80629 -0.75720 -0.72298 -0.69962 -0.68233 -0.66704 -0.60091 -0.57419 -0.56488 -0.55097 -0.49510 -0.47119 -0.45529 -0.44788 -0.42569 -0.41282 -0.39686 -0.38781 -0.38202 -0.37492 -0.36319 -0.36015 -0.35003 -0.34264 -0.32251 -0.31585 -0.30830 -0.30350 -0.29921 -0.29574 -0.26260 -0.23364 -0.20895 -0.19842 -0.09847 -0.06089 -0.05203 -0.00753 0.03858 0.07998 0.10028 0.10395 0.10735 0.11736 0.12039 0.12685 0.13499 0.13806 0.15037 0.15855 0.16145 0.16950 0.18183 0.19299 0.19961 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-0.64871 -0.25233 -1.09442 -0.36463 1.42816 0.41170 -0.05487 -0.28052 0.70116 -0.17146 -0.60401 -0.54999 0.88415 0.89020 0.32603 -0.44038 -0.30743 -0.00006 0.00311 -0.05513 -0.03322 -0.13203 0.04064 -0.03034 0.08902 0.03893 -0.01604 0.00634 -0.02842 -0.01562 -0.03956 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 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 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 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 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 1.13255 0.85914 0.97620 0.87399 1.21461 1.08235 1.06514 0.33447 0.35436 0.31926 1.17435 0.81373 0.75031 0.50357 0.90862 0.92017 0.77099 -0.16064 -0.08185 0.21129 1.17435 0.81380 0.75273 0.46050 0.89640 0.92179 0.78480 -0.18017 -0.08638 0.22788 1.17435 0.81381 0.75500 0.44461 0.91380 0.92265 0.76961 -0.29271 -0.10478 0.20858 1.17466 0.81375 0.78845 0.42467 0.89130 0.78264 0.77117 0.05703 0.11809 0.09860 1.17441 0.81398 0.75612 0.56786 0.94106 0.92903 0.73104 0.15263 0.09595 0.22465 1.17436 0.81395 0.75184 0.55718 0.94503 0.91144 0.76199 0.15279 0.04773 0.24800 1.17426 0.81417 0.72549 0.65825 0.91662 0.87826 0.88283 0.17500 0.11003 0.16835 1.17440 0.81398 0.75527 0.56636 0.94422 0.91590 0.74592 0.19500 0.08781 0.23969 1.17438 0.81399 0.75268 0.56439 0.92832 0.92784 0.75496 0.14958 0.11820 0.24850 1.17439 0.81413 0.75363 0.52937 0.91229 0.94347 0.75658 -0.03454 0.14606 0.24443 1.17441 0.81412 0.75448 0.53857 0.91238 0.94325 0.74896 -0.02858 0.16178 0.24565 1.17441 0.81414 0.75414 0.53645 0.92416 0.92944 0.75327 0.07748 0.03623 0.24332 1.17425 0.81439 0.72535 0.68805 0.89976 0.88773 0.91590 0.19877 0.17516 0.20456 0.51196 0.21821 0.50606 0.25272 0.51457 0.23716 0.51807 0.23533 0.51533 0.24232 0.51558 0.24459 0.51529 0.24955 0.51585 0.25325 0.51568 0.25209 0.50726 0.23803 0.51073 0.26816 0.51148 0.27965 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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.212069 0.189456 0.234292 0.395070 0.079637 -0.386729 -0.364312 -0.503274 -0.438549 -0.432835 -0.239806 -0.265021 -0.243036 -0.683913 0.269833 0.241219 0.248270 0.246594 0.242351 0.239832 0.235167 0.230892 0.232235 0.254706 0.221113 0.208875 0.00000 -1.03535690e+00 4.66391220e-01 -7.01009796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6316 1.1854 -1.7818 3.3920 -80.6880 -72.2302 -87.5069 5.7667 -5.6146 1.1159 -0.5463 7.9115 -7.3652 5.7667 -5.6146 1.1159 -85.4170 5.2087 20.7777 -24.3326 22.1125 -14.9118 -2.7337 6.7850 7.7957 5.6989 -2312.3026 -1192.8950 -189.4587 43.2921 -22.6487 -26.7607 57.8418 18.9753 72.0613 -585.6777 -444.8161 -281.0491 34.1462 4.7208 3.5455 0 -577.0398458 3.605E-9 1.61E-5 -0.4061681,5.8819991,-5.475831,4.2874358,-4.1743397,0.8296346 C01 [X(C13H12O1)] -1.0353569 0.4663912 -0.7010098 @ 0.000010574 0.000015914 0.000007234 0.000009411 0.000007918 0.000007228 0.000016694 0.000001866 0.000013380 0.000003893 -0.000013815 -0.000001699 -0.000034217 -0.000066902 -0.000012791 -0.000032152 -0.000006583 -0.000007393 -0.000006927 0.000010789 -0.000010280 -0.000011174 0.000064182 -0.000044669 0.000002545 0.000007770 0.000007290 -0.000000256 0.000006775 0.000000493 0.000026165 0.000008373 -0.000005729 0.000000124 -0.000020710 0.000007209 0.000002862 -0.000015536 0.000008136 0.000005598 0.000002260 0.000014151 0.000012100 0.000007511 -0.000005317 0.000021719 -0.000001446 0.000017677 -0.000015828 -0.000000856 0.000020073 -0.000007120 -0.000003049 -0.000001736 0.000009943 -0.000006714 -0.000000293 0.000003694 -0.000005058 0.000006091 0.000007258 0.000000637 -0.000001833 -0.000008574 -0.000004399 0.000004376 -0.000000628 -0.000007764 0.000006584 -0.000008879 0.000002516 -0.000017527 -0.000021112 0.000007249 -0.000008423 0.000014288 0.000009071 -0.000002231 172.13849999999996 AuxInfo=1/0/N:14,8,13,12,11,10,9,7,6,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s5;s4;s4;s6s9;s7;s10s12;s8;s6;s8;s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000231159 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,8,13,12,11,10,9,7,6,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s5;s4;s4;s6s9;s7;s10s12;s8;s6;s8;s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1164.inp" -scrdir="/scratch/" chk=000231159-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 000231159 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000107 0.000038 0.026810 0.007364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.223025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.7876053679 164 384 164 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:14,8,13,12,11,10,9,7,6,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s5;s4;s4;s6s9;s7;s10s12;s8;s6;s8;s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671798 0.000000 2.407777 1.448216 0.000000 4.864713 1.452769 2.492540 0.000000 1.266884 2.617430 1.508639 3.913082 0.000000 2.871925 2.467952 1.406394 2.837934 2.469820 0.000000 4.202442 1.436537 2.542308 2.474926 3.104106 3.803432 0.000000 2.423680 3.249203 2.640447 4.617394 1.536649 3.752685 3.216678 0.000000 5.088559 2.496257 2.853988 1.433573 4.355821 2.441212 3.788596 5.310227 0.000000 6.126977 2.495121 3.805570 1.434631 5.109345 4.272146 2.833060 5.585700 2.492498 0.000000 4.281342 2.867672 2.469444 2.459223 3.805966 1.424503 4.299957 4.972143 1.396027 3.769225 0.000000 5.591421 2.469006 3.812971 2.841615 4.499726 4.933416 1.397178 4.489904 4.274114 2.442950 5.128290 0.000000 6.432362 2.869969 4.317233 2.462406 5.348793 5.129962 2.455973 5.540194 3.770231 1.395168 4.920031 1.429849 0.000000 2.984349 4.298364 3.834852 5.742244 2.566354 5.011666 3.856698 1.547686 6.572735 6.565965 6.277020 5.001720 6.268108 0.000000 2.562490 3.452002 2.152858 3.932899 2.611892 1.094995 4.685799 3.945308 3.433471 5.367011 2.191183 5.906424 6.198380 5.131660 0.000000 2.716751 4.027934 3.221707 5.276102 2.117033 4.038263 4.192628 1.109621 5.775735 6.320953 5.272708 5.438512 6.392535 2.171858 4.018272 0.000000 3.333222 2.863497 2.722765 4.138328 2.197620 3.933174 2.643485 1.102292 5.001463 4.921898 4.929588 3.753885 4.772769 2.208504 4.372048 1.773748 0.000000 3.796576 2.194534 2.791431 3.470660 2.780465 4.180138 1.093704 2.613177 4.679624 3.925587 4.960024 2.152456 3.440488 2.901362 4.881250 3.687026 2.208890 0.000000 6.163049 3.483184 3.950447 2.184200 5.451381 3.441065 4.656429 6.374184 1.096607 2.707459 2.169444 4.897094 4.098021 7.644587 4.347886 6.814962 6.001910 5.623075 0.000000 7.032298 3.481567 4.673896 2.183603 6.061398 4.893677 3.929535 6.601879 2.705391 1.096610 4.096418 3.443032 2.167565 7.638545 5.972171 7.276094 5.936554 5.021810 2.456246 0.000000 4.937169 3.962476 3.452033 3.454975 4.651883 2.184046 5.394460 5.862799 2.167733 4.656966 1.094936 6.196653 5.893825 7.182923 2.517885 6.037366 5.893361 6.038117 2.508592 4.798797 0.000000 6.208730 3.458978 4.700815 3.936878 5.150502 5.912494 2.161966 4.914438 5.368896 3.430640 6.198944 1.095524 2.188701 5.135441 6.835494 5.893985 4.168382 2.473329 5.973188 4.343409 7.274308 0.000000 7.505393 3.965095 5.412460 3.457550 6.419969 6.198437 3.442263 6.529172 4.656714 2.166870 5.893358 2.191279 1.095231 7.172595 7.274666 7.383222 5.709027 4.334676 4.798608 2.505664 6.816070 2.515149 0.000000 2.664445 4.913596 4.193294 6.352487 2.750161 5.189955 4.652519 2.185020 7.032839 7.298016 6.550361 5.872181 7.105057 1.103164 5.098881 2.535793 3.112190 3.724296 8.125944 8.352849 7.364430 6.051985 8.046818 0.000000 3.977219 5.087251 4.731553 6.495068 3.517538 5.908424 4.519003 2.196553 7.379112 7.217814 7.139176 5.514231 6.810653 1.104103 6.029164 2.487083 2.575800 3.564730 8.427531 8.288552 8.046636 5.507987 7.641182 1.793502 0.000000 3.394645 4.111576 3.934010 5.542723 2.911856 5.226424 3.392068 2.209125 6.522997 6.208600 6.396155 4.403886 5.751178 1.106037 5.498830 3.105901 2.567442 2.322129 7.567031 7.301309 7.368459 4.404820 6.592846 1.785080 1.787831 0.000000 C13H12O 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 0 172.13849999999996 AuxInfo=1/0/N:14,8,13,12,11,10,9,7,6,4,2,3,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:26O1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;s1s3;s3;s2;s5;s4;s4;s6s9;s7;s10s12;s8;s6;s8;s8;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0320649 0.5791592 0.3857986 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= 5886 NPrTT= 30220 LenC2= 5543 LenP2D= 19140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.33D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.800256777610 -576.878854689538 -0.078597911928 -576.934210106288 -0.055355416750 -576.494169756194 0.440040350094 -577.003934231313 -0.509764475119 -577.037842526663 -0.033908295350 -577.039638777175 -0.001796250512 -577.039770670374 -0.000131893200 -577.039805780588 -0.000035110213 -577.039841577587 -0.000035796999 -577.039840773097 0.000000804489 -577.039841790425 -0.000001017328 -577.039841809352 -0.000000018927 -577.039841831494 -0.000000022142 -577.039841832932 -0.000000001438 -577.039841832986 -0.000000000054 -577.039841833006 -0.000000000020 -577.039841833008 -0.000000000002 -577.039841833 18 5.740454709140e+02 -2.957083231024e+03 9.982103129095e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790930. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.96D-15 1.23D-09 XBig12= 4.92D+02 1.40D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 1.28D+02 1.97D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 6.15D-01 8.05D-02. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 1.88D-04 1.38D-03. 51 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 4.23D-08 2.18D-05. 6 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 4.92D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 1.55D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.644 8.242 177.756 -5.413 2.729 70.307 371.817 32.959 386.529 -28.039 5.429 116.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.200S Wed Jan 3 17:46:27 2018 -18.75258 -9.98880 -9.93288 -9.92863 -9.92496 -9.92033 -9.91812 -9.91804 -9.91739 -9.91736 -9.91696 -9.91624 -9.90631 -9.89080 -0.94747 -0.80629 -0.75720 -0.72298 -0.69962 -0.68233 -0.66704 -0.60091 -0.57419 -0.56488 -0.55097 -0.49510 -0.47119 -0.45529 -0.44788 -0.42569 -0.41282 -0.39686 -0.38780 -0.38202 -0.37492 -0.36319 -0.36015 -0.35003 -0.34264 -0.32252 -0.31585 -0.30830 -0.30350 -0.29921 -0.29574 -0.26260 -0.23364 -0.20895 -0.19842 -0.09846 -0.06089 -0.05203 -0.00753 0.03858 0.07998 0.10028 0.10396 0.10736 0.11736 0.12039 0.12686 0.13500 0.13806 0.15037 0.15855 0.16146 0.16950 0.18184 0.19299 0.19961 0.20937 0.21294 0.22084 0.23214 0.24587 0.24818 0.25207 0.27014 0.27116 0.27661 0.28967 0.30302 0.30651 0.31477 0.33187 0.33824 0.33922 0.34635 0.35577 0.35970 0.36859 0.37227 0.37636 0.38550 0.38760 0.39591 0.40161 0.40941 0.41854 0.42512 0.43364 0.44820 0.45440 0.46937 0.48249 0.49885 0.51316 0.53670 0.54258 0.56088 0.57132 0.58617 0.60467 0.60708 0.62832 0.64013 0.68156 0.70053 0.72314 0.74018 0.77095 0.77501 0.81681 0.84656 0.86691 0.89762 0.92899 0.94573 0.95276 0.96083 0.98117 0.99067 0.99491 1.02079 1.06398 1.09159 1.09625 1.11978 1.12596 1.15425 1.17245 1.17482 1.22669 1.23793 1.26669 1.30881 1.37282 1.43715 1.48126 1.66699 22.27050 22.46503 22.52931 22.56084 22.56784 22.58666 22.60920 22.64277 22.66485 22.68737 22.71853 22.76036 22.78261 41.54660 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 O C C C C C C C C C C C C C H H H H H H H H H H H H -0.212090 0.189457 0.234109 0.395208 0.079759 -0.386793 -0.364232 -0.503248 -0.438578 -0.432912 -0.239844 -0.264967 -0.243022 -0.683905 0.269864 0.241206 0.248254 0.246602 0.242351 0.239838 0.235184 0.230864 0.232229 0.254684 0.221112 0.208870 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 C C C C C C C C C C C C C -0.212090 0.189457 0.234109 0.395208 0.079759 -0.116929 -0.117630 -0.013788 -0.196227 -0.193075 -0.004660 -0.034103 -0.010793 0.000761 0.00000 -1.00644558e+00 -5.77092990e-01 6.59341401e-01 1.84643720e+02 8.24221749e+00 1.77755958e+02 -5.41340214e+00 2.72865708e+00 7.03069586e+01 -10.7245 -4.9896 -0.0003 0.0002 0.0006 6.4057 42.2588 82.3337 87.0475 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 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