Gaussian 09 GINC-KIMIK2029 CBGUSER 000144868 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7806.inp" -scrdir="/scratch/" chk=000144868.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 3 22 3 5 6 11 4 10 7 12 13 14 15 16 17 18 19 8 20 21 9 23 24 25 1.4264 0.9725 1.5464 1.5331 1.5319 1.0981 1.537 1.0967 1.5341 1.0979 1.0952 1.0938 1.0952 1.0958 1.0953 1.0948 1.0953 1.501 1.0968 1.0962 1.3376 1.0871 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 5 5 6 1 1 1 2 2 4 3 3 3 7 7 12 2 2 2 14 14 15 2 2 2 17 17 18 4 4 4 8 8 20 7 7 9 8 8 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 22 5 6 11 6 11 11 2 4 10 4 10 10 7 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 20 21 20 21 21 9 23 23 24 25 25 107.7099 110.5529 113.2352 108.6355 109.1589 108.4473 106.6349 109.2857 109.7689 106.6156 112.6085 109.2609 109.1206 112.4448 109.3088 110.4445 108.7718 108.2906 107.4393 111.7615 111.3656 110.7034 108.5244 106.5008 107.7781 110.9592 111.1132 111.0543 107.4359 108.0953 108.0345 111.1996 109.5606 110.0957 110.7405 108.1563 106.9893 124.0182 117.3671 118.6088 120.42 121.5616 118.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 12 12 12 13 13 13 4 4 20 20 21 21 7 7 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 4 10 1 4 10 1 4 10 1 4 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 12 13 7 12 13 7 12 13 8 20 21 8 20 21 8 20 21 9 23 9 23 9 23 24 25 24 25 -62.4261 61.53 179.5961 -176.8691 60.8628 -60.5619 -54.0215 -176.2895 62.2857 64.2442 -58.0239 -179.4486 -67.6898 53.8774 173.7681 167.1199 -71.313 48.5777 51.3111 172.8783 -67.231 179.933 60.4698 -59.8118 -56.451 -175.9142 63.8042 60.5125 -58.9507 -179.2322 57.6528 -63.2549 178.7423 179.6481 58.7403 -59.2624 -58.8474 -179.7551 62.2421 178.5063 55.7601 -61.6391 -60.2783 176.9755 59.5764 56.191 -66.5552 176.0456 -120.7366 60.1635 1.3275 -177.7724 118.2636 -60.8363 -179.5506 0.489 -0.4611 179.5785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18382 LenC2= 3572 LenP2D= 12524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.79D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00267 0.00321 0.00333 0.00456 0.00742 0.01321 0.01645 0.02905 0.02916 0.03478 0.03569 0.03996 0.04104 0.04733 0.04793 0.04830 0.05227 0.05350 0.05375 0.05488 0.05609 0.05616 0.07860 0.08315 0.09260 0.12260 0.12759 0.15414 0.15826 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16049 0.16312 0.17224 0.17484 0.18202 0.21424 0.21993 0.22056 0.22857 0.28060 0.28684 0.29160 0.29880 0.30209 0.32051 0.33790 0.33911 0.33962 0.34051 0.34101 0.34144 0.34166 0.34217 0.34260 0.34326 0.34447 0.34787 0.35172 0.35437 0.35616 0.38064 0.52088 0.58970 RFO step: Lambda=-1.82724799D-07. 1 2 3 0.00161863 0.00000170 0.00000000 0.00000121 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.80823 1.87606 2.93938 2.92720 2.92423 2.10536 2.91917 2.09268 2.93278 2.10206 2.08933 2.08652 2.09274 2.08885 2.08907 2.08478 2.09281 2.85881 2.09291 2.09556 2.56486 2.08390 2.07109 2.07390 1.87939 1.96061 1.92627 1.87007 1.92552 1.88611 1.89278 1.92560 1.91846 1.79342 1.99844 1.90272 1.91399 1.96579 1.90163 1.91789 1.91624 1.89970 1.85962 1.96553 1.93152 1.92278 1.88619 1.87837 1.87638 1.93641 1.93731 1.92657 1.89998 1.88093 1.88082 1.96377 1.91058 1.88325 1.91852 1.92300 1.86161 2.19250 2.01796 2.07273 2.12550 2.11989 2.03779 -1.10788 1.11227 -3.13447 -3.13871 0.96943 -1.18163 -0.98187 3.12627 0.97522 1.07573 -1.09932 3.03282 -1.16269 0.95063 3.02333 2.96324 -1.20663 0.86607 0.89659 3.00991 -1.20058 2.99186 0.87688 -1.20744 -1.11428 3.05392 0.96960 0.94827 -1.16671 3.03215 1.00978 -1.12090 3.13088 -3.09458 1.05793 -0.97348 -0.94960 -3.08028 1.17151 -3.02193 1.12265 -0.89683 -0.89952 -3.03813 1.22557 1.12985 -1.00875 -3.02824 -2.12135 1.01921 0.01278 -3.12986 2.05949 -1.08315 -3.13854 -0.00071 0.00412 -3.14123 0.00001 -0.00005 -0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00002 0.00007 0.00001 -0.00005 0.00007 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00007 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00009 -0.00006 -0.00005 0.00004 0.00002 -0.00005 -0.00002 -0.00005 0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00005 -0.00002 -0.00004 0.00005 0.00005 0.00006 -0.00002 0.00002 -0.00005 -0.00007 -0.00004 0.00001 0.00010 0.00005 -0.00004 -0.00008 -0.00002 0.00000 0.00009 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00007 0.00000 -0.00008 -0.00002 0.00000 -0.00004 0.00006 -0.00010 -0.00003 0.00011 0.00005 0.00005 -0.00003 -0.00005 -0.00008 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00010 0.00015 0.00012 -0.00035 -0.00038 -0.00029 -0.00025 -0.00028 -0.00018 -0.00031 -0.00034 -0.00024 -0.00016 -0.00014 -0.00011 -0.00029 -0.00027 -0.00024 -0.00019 -0.00017 -0.00014 -0.00042 -0.00026 -0.00041 -0.00029 -0.00014 -0.00029 -0.00038 -0.00023 -0.00038 0.00027 0.00031 0.00030 0.00027 0.00031 0.00030 0.00019 0.00023 0.00022 0.00028 0.00028 0.00019 0.00025 0.00025 0.00017 0.00019 0.00019 0.00011 -0.00020 -0.00009 -0.00014 -0.00002 -0.00014 -0.00003 0.00006 0.00011 -0.00006 -0.00001 -0.00005 -0.00008 -0.00004 0.00006 -0.00016 0.00008 -0.00006 0.00003 -0.00015 0.00004 0.00001 0.00010 0.00003 0.00008 0.00024 0.00004 -0.00014 0.00024 -0.00003 0.00008 0.00006 0.00007 0.00005 0.00005 0.00009 -0.00018 0.00015 0.00044 -0.00023 0.00004 -0.00021 0.00034 -0.00058 -0.00010 0.00010 0.00021 0.00001 -0.00036 0.00017 0.00018 -0.00028 0.00015 0.00017 -0.00016 0.00010 0.00010 0.00005 -0.00015 0.00006 -0.00010 -0.00015 -0.00002 -0.00004 0.00015 0.00019 0.00028 -0.00006 -0.00021 -0.00004 -0.00025 0.00028 -0.00004 0.00013 -0.00009 -0.00022 0.00005 0.00017 0.00151 0.00147 0.00117 -0.00101 -0.00059 -0.00083 -0.00133 -0.00091 -0.00115 -0.00124 -0.00082 -0.00106 -0.00157 -0.00154 -0.00134 -0.00146 -0.00143 -0.00124 -0.00110 -0.00107 -0.00087 -0.00055 -0.00032 -0.00044 -0.00084 -0.00061 -0.00073 -0.00105 -0.00082 -0.00094 -0.00095 -0.00046 -0.00087 -0.00088 -0.00040 -0.00080 -0.00053 -0.00005 -0.00045 -0.00031 -0.00041 -0.00059 -0.00054 -0.00064 -0.00082 -0.00041 -0.00050 -0.00068 -0.00177 -0.00141 -0.00168 -0.00132 -0.00151 -0.00115 0.00066 0.00038 0.00028 0.00001 0.00004 -0.00014 -0.00009 0.00010 -0.00014 0.00003 -0.00009 -0.00002 -0.00014 0.00000 -0.00001 0.00008 -0.00001 0.00006 0.00019 0.00004 -0.00017 0.00024 -0.00007 0.00005 0.00007 0.00002 0.00003 0.00000 0.00015 -0.00013 0.00021 0.00042 -0.00022 0.00000 -0.00028 0.00030 -0.00056 0.00000 0.00015 0.00016 -0.00007 -0.00038 0.00016 0.00026 -0.00030 0.00014 0.00014 -0.00015 0.00011 0.00017 0.00006 -0.00023 0.00004 -0.00010 -0.00020 0.00004 -0.00014 0.00011 0.00030 0.00032 -0.00001 -0.00024 -0.00009 -0.00032 0.00034 -0.00003 0.00014 -0.00010 -0.00024 0.00006 0.00018 0.00161 0.00161 0.00129 -0.00136 -0.00097 -0.00111 -0.00158 -0.00119 -0.00133 -0.00155 -0.00116 -0.00130 -0.00173 -0.00168 -0.00145 -0.00175 -0.00170 -0.00147 -0.00129 -0.00124 -0.00101 -0.00096 -0.00059 -0.00086 -0.00113 -0.00075 -0.00102 -0.00143 -0.00105 -0.00132 -0.00068 -0.00016 -0.00057 -0.00061 -0.00009 -0.00050 -0.00034 0.00018 -0.00023 -0.00003 -0.00013 -0.00040 -0.00029 -0.00039 -0.00065 -0.00021 -0.00031 -0.00058 -0.00197 -0.00149 -0.00182 -0.00134 -0.00166 -0.00118 0.00072 0.00049 0.00023 0.00000 2.80827 1.87591 2.93930 2.92730 2.92409 2.10539 2.91908 2.09266 2.93263 2.10205 2.08932 2.08659 2.09273 2.08892 2.08926 2.08482 2.09263 2.85905 2.09284 2.09561 2.56493 2.08392 2.07112 2.07390 1.87954 1.96049 1.92648 1.87049 1.92530 1.88610 1.89251 1.92590 1.91790 1.79342 1.99859 1.90289 1.91392 1.96542 1.90180 1.91815 1.91593 1.89983 1.85976 1.96538 1.93164 1.92295 1.88624 1.87814 1.87642 1.93632 1.93711 1.92661 1.89983 1.88104 1.88111 1.96410 1.91057 1.88301 1.91843 1.92268 1.86195 2.19246 2.01810 2.07263 2.12527 2.11995 2.03796 -1.10628 1.11389 -3.13318 -3.14007 0.96846 -1.18274 -0.98344 3.12508 0.97388 1.07418 -1.10047 3.03151 -1.16441 0.94895 3.02188 2.96149 -1.20833 0.86460 0.89530 3.00867 -1.20159 2.99090 0.87629 -1.20830 -1.11541 3.05317 0.96858 0.94685 -1.16776 3.03084 1.00910 -1.12105 3.13032 -3.09519 1.05784 -0.97398 -0.94994 -3.08009 1.17128 -3.02196 1.12252 -0.89723 -0.89981 -3.03852 1.22492 1.12964 -1.00907 -3.02882 -2.12332 1.01771 0.01095 -3.13120 2.05783 -1.08433 -3.13782 -0.00021 0.00435 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000023 0.006931 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.692430e-07 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 3 22 3 5 6 11 4 10 7 12 13 14 15 16 17 18 19 8 20 21 9 23 24 25 1.4861 0.9928 1.5555 1.549 1.5474 1.1141 1.5448 1.1074 1.552 1.1124 1.1056 1.1041 1.1074 1.1054 1.1055 1.1032 1.1075 1.5128 1.1075 1.1089 1.3573 1.1028 1.096 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 5 5 6 1 1 1 2 2 4 3 3 3 7 7 12 2 2 2 14 14 15 2 2 2 17 17 18 4 4 4 8 8 20 7 7 9 8 8 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 1 1 1 2 2 2 10 10 10 3 3 3 12 12 12 13 13 13 4 4 20 20 21 21 7 7 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 4 10 1 4 10 1 4 10 1 4 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 12 13 7 12 13 7 12 13 8 20 21 8 20 21 8 20 21 9 23 9 23 9 23 24 25 24 -63.477 63.7286 -179.592 -179.8348 55.5441 -67.7022 -56.2569 179.122 55.8757 61.635 -62.9861 173.7676 -66.617 54.4671 173.2241 169.7811 -69.1347 49.6223 51.3708 172.455 -68.788 171.4211 50.2415 -69.1813 -63.8438 174.9767 55.5539 54.332 -66.8475 173.7297 57.8561 -64.2226 179.3865 -177.3066 60.6147 -55.7762 -54.4081 -176.4868 67.1223 -173.1438 64.3233 -51.3849 -51.5388 -174.0718 70.2201 64.7356 -57.7974 -173.5055 -121.5442 58.3962 0.7321 -179.3276 117.9999 -62.0597 -179.8251 -0.0404 0.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425480 0.000000 1.426373 1.546409 0.000000 2.424831 2.565364 1.536971 0.000000 3.776891 1.533131 2.531115 3.041188 0.000000 2.905401 1.531867 2.570426 3.936625 2.497728 0.000000 2.926094 3.934366 2.552641 1.534053 4.452669 5.122051 0.000000 4.320704 5.069577 3.878870 2.504301 5.347071 6.407027 1.500969 0.000000 5.433145 6.078323 4.878433 3.571889 6.135455 7.399043 2.507712 1.337623 0.000000 2.032742 2.170979 1.096742 2.160885 2.767090 2.830297 2.779177 4.159498 4.926676 0.000000 2.699489 1.098133 2.163923 2.779071 2.149852 2.125005 4.205642 5.178561 6.310004 3.068033 0.000000 2.701785 2.792661 2.164177 1.097920 3.397994 4.200533 2.154701 2.738985 3.970652 3.065786 2.555368 0.000000 3.373259 2.813164 2.176650 1.095236 2.689062 4.259305 2.146496 2.698023 3.478264 2.515802 3.124924 1.767971 0.000000 4.164753 2.188657 2.858288 2.777153 1.093771 3.457162 4.198597 4.812445 5.557138 3.229914 2.453666 2.998543 2.160259 0.000000 4.053652 2.184785 2.742512 3.331371 1.095168 2.849021 4.515535 5.462673 6.071285 2.526840 3.070900 3.972897 2.870439 1.776759 0.000000 4.587979 2.176978 3.488114 4.070182 1.095831 2.655979 5.521653 6.380176 7.175732 3.741687 2.540339 4.276961 3.716905 1.754437 1.770058 0.000000 3.914559 2.178692 3.520242 4.738352 2.719507 1.095316 6.045543 7.241466 8.237409 3.825126 2.470338 4.875878 4.930269 3.673503 3.199149 2.415182 0.000000 2.604954 2.180213 2.839787 4.244627 3.463055 1.094774 5.271904 6.613853 7.693216 3.214737 2.462078 4.392323 4.801483 4.316726 3.854583 3.672946 1.765461 0.000000 3.255711 2.179860 2.834013 4.278692 2.780801 1.095282 5.299256 6.649918 7.506990 2.653788 3.052704 4.780204 4.512539 3.827536 2.694832 3.003865 1.773301 1.772180 0.000000 3.227780 4.211089 2.761243 2.164017 4.600247 5.239262 1.096810 2.149864 2.639151 2.535669 4.727349 3.062284 2.516810 4.479755 4.399154 5.694014 6.214650 5.455613 5.186338 0.000000 2.617587 4.246632 2.815307 2.170400 5.073608 5.263162 1.096226 2.116617 3.181316 3.153682 4.408464 2.486434 3.059367 4.940996 5.217839 6.101216 6.234548 5.182913 5.499483 1.762766 0.000000 0.972473 2.592859 1.955544 2.588341 4.013678 3.175677 3.211549 4.416128 5.651605 2.838014 2.447850 2.446277 3.587701 4.278478 4.515910 4.733582 4.031994 2.761044 3.789878 3.781383 2.800921 0.000000 4.630701 5.319146 4.298016 2.851983 5.658192 6.710641 2.221414 1.087053 2.088878 4.804690 5.200595 2.646571 3.108858 5.026548 5.963310 6.615421 7.468318 6.859253 7.112000 3.109798 2.554050 4.493256 0.000000 6.395284 6.958754 5.842993 4.446563 6.941242 8.338258 3.490384 2.105787 1.084481 5.959104 7.096916 4.676998 4.276744 6.250759 6.930944 7.938949 9.129708 8.642899 8.498666 3.720118 4.083353 6.521735 2.407331 0.000000 5.576966 6.225559 4.966625 3.877316 6.209984 7.438295 2.763534 2.117406 1.084345 4.772247 6.633232 4.517803 3.714790 5.745966 5.954890 7.270527 8.316031 7.777787 7.386618 2.437388 3.485897 5.968302 3.067880 1.859227 0.000000 3.3129920 0.6874539 0.6013988 -9.88709 -9.88089 -9.87840 -9.87152 -0.94204 -0.73733 -0.71978 -0.66976 -0.61265 -0.60470 -0.54550 -0.52151 -0.49268 -0.44269 -0.41851 -0.40861 -0.40610 -0.38628 -0.36589 -0.35356 -0.34011 -0.33492 -0.32805 -0.31331 -0.29649 -0.29365 -0.28746 -0.28266 -0.25689 -0.22639 -0.20759 -0.01323 0.05103 0.09151 0.10282 0.11064 0.11899 0.12069 0.12480 0.14039 0.14389 0.15464 0.16052 0.16569 0.17032 0.17906 0.18751 0.19308 0.20367 0.21220 0.22465 0.22955 0.23717 0.24773 0.26103 0.28271 0.28593 0.29809 0.30952 0.31004 0.31736 0.32766 0.33757 0.35405 0.35941 0.38589 0.39575 0.40259 0.42678 0.43045 0.44596 0.46127 0.48453 0.49660 0.51021 0.53715 0.55433 0.57967 0.61489 0.66907 0.69028 0.74493 0.82556 0.84956 0.85379 0.88693 0.92049 0.95544 0.96905 1.00273 1.03108 1.05205 1.05745 1.07423 1.09420 1.10849 1.12188 1.14344 1.15149 1.18568 1.20831 1.24670 1.25334 1.31215 1.32187 1.38021 1.48625 1.69500 22.41622 22.49897 22.58441 22.63850 22.64731 22.68165 22.68660 22.71128 41.52407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75083 -9.94032 -9.89779 -9.89598 -9.88944 -9.88709 -9.88089 -9.87840 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13228 0.85953 0.94215 0.90570 1.35548 1.06181 1.05222 0.53732 0.32713 0.25234 1.17432 0.81411 0.72763 0.53096 0.86396 0.86259 0.89779 0.02143 0.05039 0.12755 1.17442 0.81404 0.74321 0.53039 0.89857 0.71962 0.93988 0.02342 -0.00277 0.22948 1.17427 0.81416 0.72783 0.60902 0.86336 0.91509 0.89898 0.04475 0.24207 0.18224 1.17422 0.81431 0.72554 0.68844 0.92807 0.87580 0.91913 0.23364 0.14488 0.23225 1.17422 0.81429 0.72605 0.68127 0.87720 0.92702 0.91666 0.15746 0.21483 0.21854 1.17423 0.81419 0.72676 0.63505 0.86412 0.91529 0.91431 0.06147 0.17059 0.16920 1.17448 0.81409 0.76235 0.43206 0.88334 0.76932 0.93028 0.02997 0.17936 0.07489 1.17442 0.81425 0.75525 0.57002 0.90334 0.79417 0.93279 0.19148 0.26360 0.21101 0.52276 0.24956 0.52222 0.28252 0.51857 0.28349 0.51811 0.24346 0.51796 0.25604 0.51411 0.27238 0.51468 0.26877 0.51535 0.27552 0.51371 0.25365 0.51454 0.27508 0.51708 0.27506 0.51346 0.26113 0.49994 0.17884 0.52228 0.25523 0.51859 0.26406 0.51855 0.25505 -0.4256 1.1847 1.4147 1.8937 -60.0126 -62.6933 -53.4492 -0.9131 -1.0576 -3.5872 -1.2943 -3.9749 5.2691 -0.9131 -1.0576 -3.5872 4.1280 -5.4200 0.0065 2.5990 7.0203 5.5538 5.7069 -6.1444 8.2902 2.4945 -2113.5941 -432.9791 -131.3046 38.7203 3.0832 -3.7890 -11.6806 0.2110 -3.0045 -433.2303 -355.9443 -87.8531 -1.2060 -7.6930 6.6512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496765 0.000000 1.486051 1.555455 0.000000 2.481702 2.607437 1.544756 0.000000 3.881429 1.549009 2.578783 3.082973 0.000000 2.934980 1.547438 2.547436 3.954317 2.541477 0.000000 2.981203 3.984131 2.576799 1.551958 4.508413 5.121752 0.000000 4.329704 5.154586 3.920716 2.548595 5.472378 6.447878 1.512816 0.000000 5.523120 6.220760 4.995605 3.650185 6.319315 7.503762 2.553923 1.357264 0.000000 2.039947 2.183665 1.107400 2.182625 2.878472 2.742810 2.779161 4.225921 5.096957 0.000000 2.725160 1.114109 2.163914 2.850142 2.170490 2.174153 4.288587 5.278971 6.453425 3.079694 0.000000 2.756813 2.856102 2.177144 1.112360 3.431117 4.273915 2.194317 2.742017 3.981849 3.094654 2.647248 0.000000 3.439342 2.830729 2.184177 1.105626 2.701281 4.254871 2.177029 2.826975 3.630843 2.566220 3.186803 1.777733 0.000000 4.271866 2.221256 2.919361 2.840212 1.104136 3.515845 4.283338 4.972327 5.761179 3.373845 2.488193 3.025437 2.211486 0.000000 4.177200 2.199264 2.795846 3.341192 1.107431 2.871508 4.533513 5.564633 6.244501 2.656090 3.097485 3.981468 2.833420 1.789997 0.000000 4.680506 2.191326 3.531006 4.132219 1.105374 2.705630 5.593009 6.529741 7.382614 3.832716 2.565454 4.340766 3.757891 1.783247 1.784603 0.000000 3.900557 2.199972 3.512827 4.789478 2.829762 1.105488 6.078351 7.325861 8.395655 3.796393 2.485661 4.960420 4.986777 3.793321 3.312389 2.544104 0.000000 2.510503 2.198912 2.727099 4.205911 3.507965 1.103219 5.180934 6.556536 7.686455 2.965138 2.567179 4.456040 4.751739 4.382121 3.842721 3.758770 1.796581 0.000000 3.412861 2.194283 2.872518 4.296866 2.754748 1.107465 5.312598 6.702364 7.624320 2.621945 3.098450 4.851451 4.468127 3.818546 2.640853 2.953858 1.787695 1.785792 0.000000 3.404513 4.285927 2.856717 2.186524 4.651324 5.265927 1.107522 2.158031 2.681465 2.611189 4.832576 3.104761 2.492161 4.542858 4.407372 5.753066 6.277811 5.385392 5.222993 0.000000 2.534694 4.217727 2.730373 2.167099 5.064792 5.155313 1.108921 2.162351 3.254647 2.982011 4.437493 2.571389 3.076492 4.987782 5.160543 6.105372 6.147911 4.976106 5.415357 1.777815 0.000000 0.992766 2.685015 2.022400 2.672435 4.115301 3.259671 3.306224 4.432264 5.729465 2.869450 2.488077 2.525061 3.673996 4.374234 4.635986 4.828131 4.043178 2.800312 3.980400 3.978570 2.822184 0.000000 4.535971 5.358989 4.274591 2.868248 5.760002 6.710512 2.224280 1.102754 2.120955 4.814597 5.250589 2.608389 3.246690 5.174319 6.048367 6.748112 7.505019 6.771261 7.128472 3.121914 2.594137 4.392129 0.000000 6.466492 7.115664 5.963631 4.538410 7.155687 8.460917 3.549532 2.147151 1.095972 6.143845 7.248935 4.688367 4.465233 6.488925 7.140957 8.183340 9.310112 8.653015 8.633609 3.774253 4.174816 6.570824 2.465318 0.000000 5.753443 6.403070 5.140079 3.974914 6.410439 7.579956 2.826427 2.145090 1.097460 5.003461 6.811041 4.556946 3.846489 5.952202 6.144700 7.487643 8.514695 7.801667 7.540085 2.495791 3.566311 6.131854 3.110540 1.867770 0.000000 3.2136319 0.6671651 0.5832550 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18382 LenC2= 3566 LenP2D= 12458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.04D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.829785533483 -388.918802394060 -0.089016860576 -389.099085825537 -0.180283431478 -389.102513068148 -0.003427242610 -389.104930538522 -0.002417470374 -389.104985831946 -0.000055293424 -389.104990454591 -0.000004622645 -389.104992506750 -0.000002052159 -389.105072339827 -0.000079833076 -389.105072413471 -0.000000073644 -389.105072420860 -0.000000007389 -389.105072429014 -0.000000008154 -389.105072429940 -0.000000000926 -389.105072429976 -0.000000000035 -389.105072429977 -0.000000000001 -389.105072430 15 3.875299208590e+02 -1.832297798568e+03 5.921581092860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29219796. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67453742e-01 4.66106517e-01 5.56589467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000392819 -0.029794187 -0.014053890 -0.002983797 0.008908913 -0.007732904 -0.003899503 0.022049357 0.007085960 -0.000447033 -0.001557539 -0.004688089 -0.000345128 0.004535602 0.005905448 0.000894716 -0.006781513 -0.000092954 0.002746494 0.000469750 0.004202060 -0.008500982 -0.005829745 -0.001704558 0.012143706 0.006699368 -0.003249511 -0.001049300 -0.002533483 -0.006579265 0.003567286 -0.000505188 0.009935830 -0.001914038 0.001114048 0.008982475 0.000046590 0.006049957 -0.000835663 0.005800681 0.004396627 0.001588463 0.001052865 0.000622509 -0.007260415 -0.005946125 0.002578592 0.000614304 -0.004565778 0.004582156 0.002323019 -0.000151225 -0.006673980 -0.000600301 -0.000769135 -0.000015657 -0.007279053 0.001611344 0.000397037 -0.006192965 -0.004384765 -0.007889031 0.000507953 -0.000635201 -0.004761180 0.016674454 -0.001229059 -0.000694313 0.010003002 0.007833615 0.003816213 0.000721281 0.000730955 0.000815685 -0.008274678 0.029794187 0.006836004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -389.111684933975 -389.111904812498 -0.000219878523 -389.111890609776 0.000014202722 -389.111911087951 -0.000020478176 -389.111931144780 -0.000020056828 -389.111931159106 -0.000000014326 -389.111931228602 -0.000000069496 -389.111931248330 -0.000000019728 -389.111931254887 -0.000000006557 -389.111931254933 -0.000000000046 -389.111931254937 -0.000000000005 -389.111931254940 -0.000000000003 -389.111931255 12 3.869825332646e+02 -1.819142641149e+03 5.859440821101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29218169. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753733 -9.944787 -9.905417 -9.901474 -9.895703 -9.891633 -9.886540 -9.885571 -9.875628 -0.920303 -0.732634 -0.713936 -0.665606 -0.611358 -0.601415 -0.542205 -0.516079 -0.490366 -0.434600 -0.412573 -0.404550 -0.399885 -0.384732 -0.361682 -0.352349 -0.336816 -0.334232 -0.325927 -0.311466 -0.299125 -0.290486 -0.286377 -0.282474 -0.260290 -0.225084 -0.209617 -0.018072 0.046062 0.082538 0.099562 0.106850 0.113993 0.116181 0.122318 0.134471 0.137747 0.151348 0.154955 0.156470 0.166976 0.168248 0.186274 0.189272 0.197146 0.206679 0.214452 0.225040 0.227739 0.239847 0.252421 0.274300 0.280583 0.294604 0.303595 0.308829 0.312674 0.322501 0.340744 0.352345 0.357641 0.382877 0.390819 0.395494 0.418773 0.420472 0.448046 0.462682 0.478453 0.481308 0.497597 0.531363 0.540887 0.574257 0.592328 0.681325 0.694370 0.743453 0.807853 0.845016 0.849955 0.874006 0.914526 0.947532 0.967049 0.994480 1.019292 1.043373 1.050230 1.067341 1.085808 1.091731 1.126768 1.132573 1.147456 1.168000 1.197236 1.222267 1.242630 1.283518 1.308026 1.363395 1.477809 1.673449 22.408806 22.490524 22.580588 22.629707 22.639660 22.670553 22.677279 22.696068 41.509545 29.118618 15.960412 15.959243 15.957210 15.957126 15.957232 15.957045 15.957147 15.956884 2.506016 1.454045 1.411611 1.509344 1.359752 1.532310 1.439576 1.281274 1.244831 1.220346 1.159694 1.196116 1.067337 1.012934 1.179040 1.250859 1.252326 1.070076 1.180690 1.199975 1.260130 1.100056 1.210266 1.412777 1.835126 1.529586 1.834257 1.322511 1.465765 1.337835 1.166323 1.131232 1.010662 1.036859 1.104249 1.305751 1.085186 1.183701 1.255594 1.143760 1.200159 1.126250 1.198616 1.098983 1.067122 1.244099 1.230370 1.432979 1.315600 1.106064 1.567072 1.658849 1.413280 1.463749 1.609565 1.385561 1.101368 1.327365 1.351463 1.571365 1.621667 1.950474 1.708130 1.965404 2.045365 1.717746 1.936391 2.019036 2.012201 2.074178 2.175570 2.163502 1.906968 1.625552 2.974718 2.226737 2.239829 2.092491 2.843892 3.027888 2.903840 3.151929 2.967059 3.062657 3.046384 3.071504 2.938942 2.757914 2.603111 2.516827 2.650656 2.823502 2.625970 2.588050 2.589435 2.638250 2.621808 2.698806 2.686761 2.655133 2.752695 2.823678 2.880116 4.890719 57.402535 57.409785 57.411454 57.400834 57.399254 57.380721 57.373620 57.392130 105.849807 3.869825332646D+02 PT553.600S 2017-07-21T23:30:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C H H H H H H H H H H H H H H H H -0.425957 -0.070742 -0.070257 -0.471759 -0.736281 -0.707543 -0.445205 -0.050142 -0.610339 0.227678 0.195253 0.197935 0.238430 0.226005 0.213506 0.216553 0.209128 0.232639 0.210378 0.207858 0.225409 0.321222 0.222492 0.217349 0.226392 0.00000 -9.89163 -9.88654 -9.88557 -9.87563 -0.92030 -0.73263 -0.71394 -0.66561 -0.61136 -0.60141 -0.54220 -0.51608 -0.49037 -0.43460 -0.41257 -0.40455 -0.39989 -0.38473 -0.36168 -0.35235 -0.33682 -0.33423 -0.32593 -0.31147 -0.29913 -0.29049 -0.28638 -0.28247 -0.26029 -0.22508 -0.20962 -0.01807 0.04606 0.08254 0.09956 0.10685 0.11399 0.11618 0.12232 0.13447 0.13775 0.15135 0.15496 0.15647 0.16698 0.16825 0.18627 0.18927 0.19715 0.20668 0.21445 0.22504 0.22774 0.23985 0.25242 0.27430 0.28058 0.29460 0.30359 0.30883 0.31267 0.32250 0.34074 0.35234 0.35764 0.38288 0.39082 0.39549 0.41877 0.42047 0.44805 0.46268 0.47845 0.48131 0.49760 0.53136 0.54089 0.57426 0.59233 0.68132 0.69437 0.74345 0.80785 0.84502 0.84996 0.87401 0.91453 0.94753 0.96705 0.99448 1.01929 1.04337 1.05023 1.06734 1.08581 1.09173 1.12677 1.13257 1.14746 1.16800 1.19724 1.22227 1.24263 1.28352 1.30803 1.36339 1.47781 1.67345 22.40881 22.49052 22.58059 22.62971 22.63966 22.67055 22.67728 22.69607 41.50955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75373 -9.94479 -9.90542 -9.90147 -9.89570 -9.89163 -9.88654 -9.88557 -9.87563 -0.92030 -0.73263 -0.71394 -0.66561 -0.61136 -0.60141 -0.54220 -0.51608 -0.49037 -0.43460 -0.41257 -0.40455 -0.39989 -0.38473 -0.36168 -0.35235 -0.33682 -0.33423 -0.32593 -0.31147 -0.29913 -0.29049 -0.28638 -0.28247 -0.26029 -0.22508 -0.20962 -0.01807 0.04606 0.08254 0.09956 0.10685 0.11399 0.11618 0.12232 0.13447 0.13775 0.15135 0.15496 0.15647 0.16698 0.16825 0.18627 0.18927 0.19715 0.20668 0.21445 0.22504 0.22774 0.23985 0.25242 0.27430 0.28058 0.29460 0.30359 0.30883 0.31267 0.32250 0.34074 0.35234 0.35764 0.38288 0.39082 0.39549 0.41877 0.42047 0.44805 0.46268 0.47845 0.48131 0.49760 0.53136 0.54089 0.57426 0.59233 0.68132 0.69437 0.74345 0.80785 0.84502 0.84996 0.87401 0.91453 0.94753 0.96705 0.99448 1.01929 1.04337 1.05023 1.06734 1.08581 1.09173 1.12677 1.13257 1.14746 1.16800 1.19724 1.22227 1.24263 1.28352 1.30803 1.36339 1.47781 1.67345 22.40881 22.49052 22.58059 22.62971 22.63966 22.67055 22.67728 22.69607 41.50955 0.58058 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.12563 0.03207 -0.00822 -0.01625 -0.00823 0.01895 -0.00628 0.00356 -0.00062 0.00197 -0.01682 -0.02126 0.00553 0.00500 0.01051 -0.02346 0.00916 -0.01123 -0.00810 0.01204 0.01425 -0.00068 -0.00684 0.00267 0.03291 0.00196 -0.00115 0.00192 0.05081 0.01949 -0.01393 0.00761 0.00282 0.01137 0.00163 -0.00372 0.01385 -0.00377 0.00569 -0.00185 0.00500 0.00486 -0.00419 0.00486 0.00241 0.01304 -0.00497 -0.00171 -0.01002 -0.00271 -0.00622 -0.00576 0.00131 -0.00627 -0.00182 0.00554 0.00223 -0.00640 -0.00313 -0.00017 -0.00616 0.00581 -0.00674 -0.00892 0.01019 -0.00189 -0.00624 -0.01716 0.00955 -0.00741 -0.00199 0.00038 0.00212 -0.00606 -0.00388 0.00010 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-0.02545 -0.18059 0.55005 -0.68450 0.24825 0.26762 -0.23349 0.20524 1.80651 2.03567 0.82801 0.47959 0.42605 0.34755 -2.25909 -0.37768 -0.17101 -0.03242 0.00569 0.02150 0.03903 -0.00857 -0.02783 0.00877 0.08686 -0.00652 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13238 0.85945 0.94757 0.91824 1.35145 1.04555 1.03176 0.54796 0.35609 0.25124 1.17437 0.81413 0.72591 0.54734 0.85642 0.85381 0.89200 0.02647 0.03098 0.13308 1.17451 0.81404 0.74291 0.55543 0.89377 0.70383 0.92377 0.01532 0.01786 0.21851 1.17431 0.81419 0.72575 0.62403 0.85552 0.90625 0.89561 0.04235 0.22035 0.18962 1.17426 0.81434 0.72425 0.70103 0.92259 0.86740 0.91272 0.23271 0.14600 0.22984 1.17426 0.81431 0.72436 0.69454 0.87371 0.92453 0.90480 0.16620 0.22365 0.20748 1.17426 0.81421 0.72463 0.65310 0.85611 0.91435 0.90406 0.06258 0.17916 0.15588 1.17452 0.81413 0.76238 0.44452 0.88296 0.75933 0.91816 0.01794 0.18927 0.07347 1.17446 0.81429 0.75415 0.58577 0.90321 0.78257 0.92304 0.18234 0.27095 0.20878 0.51755 0.27577 0.51530 0.29904 0.51228 0.29597 0.51398 0.25291 0.51327 0.26390 0.50931 0.28074 0.51041 0.27259 0.51156 0.27981 0.50841 0.24789 0.50996 0.28620 0.51272 0.28527 0.50655 0.26634 0.49089 0.19103 0.51588 0.27388 0.51326 0.27335 0.51299 0.26930 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C H H H H H H H H H H H H H H H H -0.441685 -0.054509 -0.059938 -0.447997 -0.725132 -0.707847 -0.438349 -0.036678 -0.599560 0.206683 0.185663 0.191743 0.233107 0.222833 0.209947 0.217005 0.208633 0.243703 0.203842 0.202004 0.227114 0.318080 0.210241 0.213384 0.217711 0.00000 -2.00854537e-01 5.37054987e-01 4.91466182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5105 1.3651 1.2492 1.9195 -59.9934 -63.1392 -53.2487 -1.0020 -0.9292 -3.2639 -1.1997 -4.3454 5.5451 -1.0020 -0.9292 -3.2639 5.1933 -3.8121 -0.5435 1.6095 7.7133 4.0251 5.1209 -6.9638 6.2622 1.2552 -2161.1581 -446.2716 -133.0758 46.2429 7.0523 1.7972 -6.0027 3.1501 -2.2566 -451.7442 -367.6138 -88.3872 -1.8502 -5.2503 9.6360 0 -389.1119313 2.384E-9 3.549E-5 -0.8919154,-3.2307207,4.1226361,-0.7449958,-0.6908155,-2.4266323 C01 [X(C8H16O1)] -0.2008545 0.537055 0.4914662 @ 0.000113228 0.000006182 0.000076962 0.000053606 -0.000087244 -0.000000877 -0.000079146 0.000036054 -0.000053511 -0.000017007 -0.000027756 -0.000014836 -0.000017870 -0.000026459 -0.000067094 0.000043379 0.000027589 -0.000087432 -0.000094082 -0.000000179 -0.000050116 0.000032391 0.000002508 0.000041353 0.000024509 0.000006206 -0.000047678 0.000003930 -0.000003534 -0.000000366 -0.000042659 0.000004504 0.000013049 0.000024917 -0.000018565 0.000001271 0.000006727 0.000000665 -0.000001762 0.000003661 0.000010788 0.000025871 0.000005307 -0.000000213 -0.000003671 -0.000012927 0.000022354 0.000003473 -0.000051086 0.000018370 0.000043707 0.000011287 -0.000005444 0.000019252 0.000012817 0.000002767 0.000050241 -0.000003097 0.000030248 0.000020940 0.000007098 -0.000010620 0.000036071 -0.000027860 -0.000008396 -0.000044714 0.000009201 0.000027212 0.000016463 0.000004076 -0.000011970 0.000029911 -0.000010401 0.000004933 -0.000006506 112.08500000000001 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000144868 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19644.inp" -scrdir="/scratch/" chk=000144868-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 000144868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000041 0.030319 0.008827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.042572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.1040991491 122 280 122 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.496766 0.000000 1.486051 1.555455 0.000000 2.481702 2.607437 1.544756 0.000000 3.881429 1.549008 2.578782 3.082973 0.000000 2.934980 1.547438 2.547436 3.954317 2.541477 0.000000 2.981203 3.984131 2.576799 1.551958 4.508412 5.121752 0.000000 4.329704 5.154586 3.920716 2.548595 5.472377 6.447877 1.512816 0.000000 5.523120 6.220761 4.995606 3.650186 6.319315 7.503762 2.553923 1.357264 0.000000 2.039947 2.183664 1.107400 2.182624 2.878472 2.742810 2.779160 4.225920 5.096956 0.000000 2.725161 1.114109 2.163914 2.850142 2.170489 2.174152 4.288587 5.278970 6.453425 3.079693 0.000000 2.756813 2.856102 2.177144 1.112360 3.431116 4.273914 2.194317 2.742017 3.981849 3.094653 2.647248 0.000000 3.439342 2.830729 2.184177 1.105627 2.701280 4.254871 2.177029 2.826975 3.630844 2.566220 3.186802 1.777734 0.000000 4.271866 2.221257 2.919361 2.840212 1.104136 3.515845 4.283337 4.972327 5.761179 3.373844 2.488192 3.025436 2.211485 0.000000 4.177201 2.199265 2.795847 3.341192 1.107431 2.871508 4.533513 5.564633 6.244502 2.656090 3.097485 3.981468 2.833420 1.789997 0.000000 4.680506 2.191326 3.531006 4.132219 1.105374 2.705630 5.593009 6.529740 7.382615 3.832716 2.565453 4.340766 3.757891 1.783248 1.784603 0.000000 3.900558 2.199972 3.512827 4.789478 2.829762 1.105488 6.078351 7.325861 8.395655 3.796393 2.485662 4.960420 4.986777 3.793321 3.312388 2.544104 0.000000 2.510503 2.198912 2.727099 4.205911 3.507964 1.103218 5.180933 6.556536 7.686455 2.965138 2.567179 4.456040 4.751739 4.382120 3.842721 3.758770 1.796582 0.000000 3.412860 2.194283 2.872517 4.296866 2.754747 1.107465 5.312597 6.702364 7.624320 2.621945 3.098450 4.851451 4.468127 3.818546 2.640853 2.953858 1.787695 1.785791 0.000000 3.404512 4.285927 2.856717 2.186524 4.651323 5.265927 1.107522 2.158030 2.681465 2.611189 4.832576 3.104761 2.492161 4.542858 4.407372 5.753066 6.277812 5.385391 5.222992 0.000000 2.534694 4.217727 2.730373 2.167099 5.064791 5.155312 1.108920 2.162351 3.254647 2.982011 4.437493 2.571389 3.076492 4.987781 5.160543 6.105372 6.147911 4.976106 5.415356 1.777814 0.000000 0.992767 2.685015 2.022399 2.672434 4.115300 3.259671 3.306224 4.432263 5.729464 2.869450 2.488077 2.525060 3.673996 4.374234 4.635986 4.828131 4.043179 2.800313 3.980400 3.978569 2.822184 0.000000 4.535972 5.358990 4.274592 2.868249 5.760002 6.710512 2.224280 1.102754 2.120954 4.814596 5.250590 2.608390 3.246691 5.174319 6.048367 6.748113 7.505019 6.771261 7.128472 3.121913 2.594137 4.392129 0.000000 6.466492 7.115665 5.963632 4.538411 7.155687 8.460918 3.549533 2.147152 1.095973 6.143845 7.248936 4.688368 4.465234 6.488925 7.140957 8.183341 9.310113 8.653015 8.633610 3.774253 4.174816 6.570825 2.465318 0.000000 5.753443 6.403071 5.140080 3.974915 6.410439 7.579957 2.826428 2.145090 1.097460 5.003461 6.811041 4.556947 3.846490 5.952202 6.144701 7.487644 8.514695 7.801667 7.540085 2.495792 3.566311 6.131854 3.110540 1.867771 0.000000 C8H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,5,6,8,7,4,2,3,1/E:(2,3)/CRV:1.3,4.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s7;s8;s3;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s1;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.2136322 0.6671651 0.5832550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18382 LenC2= 3566 LenP2D= 12458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.04D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.854578553360 -388.934823454617 -0.080244901256 -389.103925726195 -0.169102271578 -389.108495702228 -0.004569976034 -389.111762594467 -0.003266892239 -389.111822939075 -0.000060344608 -389.111825343331 -0.000002404257 -389.111827431380 -0.000002088048 -389.111911378205 -0.000083946825 -389.111911443726 -0.000000065521 -389.111911446973 -0.000000003246 -389.111911457992 -0.000000011019 -389.111911459963 -0.000000001971 -389.111911459993 -0.000000000030 -389.111911460001 -0.000000000008 -389.111911460 15 3.869826106945e+02 -1.819142749071e+03 5.859441277673e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29218377. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29219593. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 1.11D+02 5.90D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 1.73D+01 1.69D+00. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 4.60D-02 3.14D-02. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 5.83D-06 3.82D-04. 27 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 1.59D-10 1.22D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 2.91D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 330 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.900 -7.843 80.067 -3.771 3.514 78.225 156.622 -19.112 129.655 -13.118 10.820 138.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.700S 2017-07-21T23:33:02.000+02:00 -18.75373 -9.94478 -9.90541 -9.90147 -9.89571 -9.89164 -9.88654 -9.88557 -9.87563 -0.92030 -0.73263 -0.71393 -0.66561 -0.61136 -0.60142 -0.54220 -0.51608 -0.49037 -0.43460 -0.41257 -0.40455 -0.39988 -0.38473 -0.36168 -0.35235 -0.33682 -0.33423 -0.32593 -0.31147 -0.29912 -0.29049 -0.28637 -0.28247 -0.26029 -0.22508 -0.20962 -0.01807 0.04606 0.08254 0.09956 0.10685 0.11399 0.11618 0.12232 0.13447 0.13775 0.15135 0.15496 0.15647 0.16698 0.16825 0.18627 0.18927 0.19715 0.20667 0.21445 0.22504 0.22774 0.23985 0.25242 0.27430 0.28059 0.29461 0.30360 0.30883 0.31267 0.32250 0.34074 0.35235 0.35764 0.38288 0.39083 0.39549 0.41877 0.42048 0.44804 0.46268 0.47846 0.48131 0.49760 0.53136 0.54089 0.57426 0.59233 0.68133 0.69437 0.74346 0.80785 0.84502 0.84996 0.87401 0.91453 0.94754 0.96705 0.99448 1.01930 1.04338 1.05023 1.06734 1.08581 1.09173 1.12677 1.13257 1.14746 1.16800 1.19724 1.22227 1.24263 1.28352 1.30803 1.36339 1.47780 1.67344 22.40881 22.49053 22.58059 22.62971 22.63966 22.67056 22.67728 22.69607 41.50954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C H H H H H H H H H H H H H H H H -0.441680 -0.054437 -0.059979 -0.448027 -0.725070 -0.707823 -0.438365 -0.036686 -0.599533 0.206673 0.185646 0.191758 0.233130 0.222822 0.209912 0.216995 0.208627 0.243689 0.203828 0.201995 0.227118 0.318081 0.210245 0.213382 0.217698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.123599 0.131209 0.146694 -0.023138 -0.075341 -0.051679 -0.009252 0.173559 -0.168453 0.00000 2.07711589e-01 5.05106234e-01 -5.21432188e-01 1.14899843e+02 -7.84321116e+00 8.00667705e+01 -3.77065077e+00 3.51442906e+00 7.82250439e+01 -13.2535 -3.4086 -0.0008 -0.0004 0.0003 7.8108 47.7357 56.0823 83.9693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6833 56.0430 83.9291 102.9706 142.1885 197.3290 216.1049 259.2667 277.4316 308.3870 334.3337 357.4840 392.1915 447.0280 473.8366 526.3580 638.1232 762.1162 824.0407 874.7273 918.0806 923.1619 934.0180 940.3336 954.6987 994.1359 1009.9031 1028.9167 1050.1859 1092.0822 1111.8579 1138.1266 1173.8942 1195.8935 1232.9854 1241.4252 1281.5387 1284.6541 1300.4122 1311.9210 1336.9115 1346.3220 1358.4023 1375.9618 1393.5738 1425.7963 1454.1805 1465.8299 1469.4940 1471.8888 1483.7379 1492.2224 1657.6318 2931.8288 2950.9510 2972.9483 2973.5786 2975.9695 3014.0272 3024.9695 3049.7362 3062.7046 3067.3620 3069.2840 3079.2308 3089.1787 3093.5313 3193.0805 3531.6364 2.3689 2.7467 2.8450 2.4233 2.6406 1.1866 1.2249 2.1345 2.3540 1.1495 2.6184 2.1027 2.4431 2.2826 3.0427 2.2392 1.5769 1.5032 1.9320 2.7304 1.1864 1.8470 1.4821 1.4667 1.3951 1.3079 1.5750 3.6542 1.8670 1.5518 1.8092 2.2651 1.7400 1.6995 1.3872 1.4013 1.1727 1.2632 1.3422 1.3640 1.3691 1.5677 1.1850 1.2071 1.2067 1.1823 1.0859 1.0501 1.0626 1.0874 1.0495 1.0519 4.7558 1.0822 1.0660 1.0370 1.0589 1.0370 1.0846 1.0962 1.0969 1.0990 1.0838 1.0970 1.0991 1.0717 1.0989 1.1144 1.0656 0.0032 0.0051 0.0118 0.0151 0.0315 0.0272 0.0337 0.0845 0.1068 0.0644 0.1724 0.1583 0.2214 0.2688 0.4025 0.3655 0.3783 0.5144 0.7730 1.2309 0.5892 0.9274 0.7618 0.7641 0.7492 0.7616 0.9464 2.2793 1.2132 1.0904 1.3178 1.7287 1.4128 1.4321 1.2426 1.2724 1.1348 1.2283 1.3373 1.3832 1.4418 1.6742 1.2883 1.3465 1.3807 1.4161 1.3530 1.3294 1.3519 1.3880 1.3613 1.3800 7.6992 5.4806 5.4692 5.3999 5.5167 5.4110 5.8050 5.9097 6.0110 6.0737 6.0078 6.0889 6.1403 6.0260 6.1963 6.6944 7.8303 0.0552 0.3224 0.6440 1.0229 0.6407 0.2186 0.2274 3.7344 5.6460 117.1257 36.6445 6.2090 0.1765 1.8357 11.2916 6.3682 23.2522 1.3653 20.0987 13.7612 2.4931 3.8104 6.7574 99.0789 1.2874 2.8135 49.7106 20.2181 29.1954 11.9687 1.8259 3.3738 5.6716 6.0730 17.8007 3.2229 2.4190 1.1520 0.1563 1.9955 3.3135 0.5131 29.7795 20.1526 20.1830 3.8445 1.7766 8.6042 8.2782 10.6502 5.3086 25.2464 23.4642 23.5783 23.1604 22.6687 25.4636 34.1066 25.4967 0.8983 38.5524 3.0682 32.8634 115.4629 40.3945 6.5805 22.4136 32.7579 4.3196 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 0.02 -0.01 0.02 -0.02 0.00 0.03 0.02 -0.01 0.03 0.05 0.05 0.00 0.12 0.02 -0.06 -0.17 0.00 0.08 0.14 0.00 -0.11 0.00 -0.04 -0.01 -0.16 0.04 0.03 0.02 -0.10 0.12 -0.03 -0.05 -0.04 0.06 0.01 0.04 -0.01 0.02 0.07 0.24 0.15 -0.10 0.15 0.04 0.00 0.07 -0.01 -0.03 -0.21 -0.01 -0.05 -0.27 0.11 -0.16 -0.16 -0.05 0.27 0.10 0.07 0.06 0.33 -0.07 0.02 0.02 0.05 -0.35 0.03 -0.04 -0.17 -0.26 -0.09 0.22 -0.20 -0.07 0.05 0.03 0.03 -0.03 -0.01 0.01 0.05 0.03 0.02 0.12 0.06 0.12 -0.02 -0.07 0.01 -0.07 0.00 0.01 0.08 -0.02 0.02 0.08 -0.03 -0.14 -0.25 0.01 0.04 0.05 0.03 0.01 -0.07 0.00 0.04 0.21 0.05 0.04 0.10 0.15 0.12 -0.01 -0.07 0.16 0.04 -0.08 0.13 -0.08 -0.13 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