Gaussian 09 GINC-KIMIK2026 CBGUSER 000176083 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,6,7,8,9,3,4,10,5,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s1s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13079.inp" -scrdir="/scratch/" chk=000176083.chk nprocshared=4 mem=7500MB #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 000176083 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 27 5 25 26 5 6 8 5 7 9 11 13 14 12 15 16 10 17 10 18 19 20 21 22 23 24 1.3612 0.9727 1.4141 1.0097 1.0097 1.3948 1.4944 1.3949 1.3949 1.4943 1.3949 1.5253 1.0953 1.0985 1.5254 1.0953 1.0985 1.3948 1.0875 1.3948 1.0875 1.0953 1.0946 1.095 1.0953 1.0946 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 5 5 25 5 5 6 5 5 7 2 2 3 3 3 3 11 11 13 4 4 4 12 12 15 3 3 10 4 4 10 1 1 8 6 6 6 19 19 20 7 7 7 22 22 23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 25 26 26 6 8 8 7 9 9 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 10 17 17 10 18 18 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24 108.9298 121.0982 121.1025 117.7993 121.2198 119.9968 118.7834 121.2112 119.9954 118.7934 119.9958 120.0014 120.0028 112.2513 112.077 109.122 110.6269 108.3053 104.0606 112.2503 112.083 109.1121 110.6358 108.2972 104.064 120.0023 120.1344 119.8631 120.0023 120.5148 119.4827 120.0024 119.9973 120.0003 111.2782 110.1507 111.3451 108.006 107.8809 108.0498 111.2745 110.1495 111.3358 108.0116 107.8844 108.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 25 25 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 17 17 4 4 18 18 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 8 9 3 4 3 4 2 4 2 4 11 13 14 11 13 14 10 17 10 17 2 3 2 3 12 15 16 12 15 16 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 9 1 9 1 8 1 8 0.0067 -179.9978 7.6858 -172.3099 -172.3677 7.6367 0.0331 -179.9712 -179.9853 0.0103 -90.0165 35.2011 149.916 90.0017 -144.7807 -30.0658 -0.0092 179.8489 179.9728 -0.1691 -0.0348 179.9695 179.9888 -0.0069 -89.9669 35.2665 149.983 90.0098 -144.7568 -30.0404 0.0023 179.8501 -179.9747 -0.1269 -58.9209 -178.6743 61.4742 175.0701 55.3167 -64.5348 61.62 -58.1334 -177.9849 -58.9061 -178.6634 61.4845 175.0707 55.3134 -64.5387 61.6164 -58.1408 -177.9929 -179.9999 0.0046 0.1416 -179.8539 -179.9967 -0.0011 0.154 -179.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5006 LenP2D= 17291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.21D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00430 0.00554 0.00840 0.01003 0.01506 0.01605 0.01700 0.01958 0.02152 0.02157 0.02157 0.02157 0.02166 0.02198 0.02352 0.04085 0.04439 0.05413 0.05476 0.05499 0.05515 0.05638 0.05667 0.09535 0.09587 0.12953 0.13064 0.15500 0.15987 0.16000 0.16000 0.16000 0.16000 0.16001 0.16064 0.16077 0.16140 0.17601 0.21893 0.22096 0.23142 0.23514 0.24765 0.24984 0.25006 0.25274 0.25760 0.29859 0.30407 0.32990 0.33626 0.33847 0.34026 0.34206 0.34207 0.34234 0.34240 0.34283 0.34320 0.34473 0.34691 0.35112 0.35475 0.40832 0.42570 0.43621 0.45872 0.46029 0.46228 0.46569 0.46998 0.48154 0.50688 0.52934 RFO step: Lambda=-2.17556202D-07. 1 2 3 0.00225427 0.00000262 0.00000000 0.00000213 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67761 1.86851 2.65886 1.91552 1.91551 2.70221 2.87813 2.67457 2.70874 2.87834 2.66716 2.93866 2.09871 2.08996 2.93863 2.09886 2.08887 2.66625 2.07745 2.66304 2.06965 2.08724 2.09002 2.08911 2.08701 2.08995 2.08937 1.92382 2.11098 2.10884 2.06336 2.11201 2.08163 2.08935 2.11096 2.08411 2.08791 2.09729 2.09517 2.09072 1.97666 1.92860 1.90685 1.91016 1.89329 1.84316 1.97541 1.93005 1.90440 1.91079 1.89342 1.84481 2.10986 2.07378 2.09954 2.10982 2.10010 2.07326 2.14910 2.04388 2.09020 1.92531 1.93909 1.95037 1.88781 1.87009 1.88863 1.92404 1.93844 1.95153 1.88769 1.87106 1.88858 -0.00134 3.14121 0.04710 -3.09410 -3.09489 0.04708 -0.02412 3.11709 3.13856 -0.00342 -1.35340 0.79677 2.81739 1.76702 -2.36600 -0.34537 0.00642 -3.13605 -3.11437 0.02635 -0.02490 3.11707 3.13849 -0.00272 -1.35512 0.79606 2.81808 1.76463 -2.36738 -0.34535 0.00605 -3.13602 -3.11404 0.02708 -1.07997 3.10983 0.99850 3.04293 0.94954 -1.16179 1.04007 -1.05333 3.11854 -1.07816 3.11304 1.00144 3.04326 0.95128 -1.16032 1.03803 -1.05396 3.11763 3.13938 -0.00320 -0.00133 3.13928 3.13753 -0.00314 -0.00360 3.13892 -0.00012 0.00001 -0.00007 0.00000 0.00001 0.00006 0.00001 -0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00009 0.00004 0.00001 -0.00001 0.00007 -0.00002 -0.00008 0.00004 0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00007 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00007 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00004 -0.00008 0.00001 -0.00009 -0.00009 0.00003 -0.00014 0.00004 -0.00001 -0.00016 0.00005 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00022 -0.00004 -0.00004 0.00008 -0.00018 0.00002 0.00016 -0.00020 -0.00001 0.00021 0.00002 -0.00003 0.00000 -0.00010 0.00004 0.00008 -0.00017 0.00023 -0.00007 -0.00008 0.00002 0.00007 -0.00018 0.00024 -0.00006 0.00002 0.00004 -0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00007 -0.00007 0.00004 -0.00004 -0.00019 0.00003 0.00010 0.00007 0.00004 -0.00007 -0.00015 0.00003 0.00009 0.00007 -0.00034 -0.00027 -0.00217 -0.00218 -0.00190 -0.00191 -0.00005 -0.00004 0.00011 0.00012 0.00230 0.00204 0.00202 0.00214 0.00188 0.00186 -0.00024 -0.00011 -0.00007 0.00005 -0.00001 -0.00002 0.00014 0.00013 0.00244 0.00216 0.00214 0.00229 0.00201 0.00199 -0.00027 -0.00014 -0.00012 0.00001 -0.00044 -0.00047 -0.00041 -0.00029 -0.00033 -0.00026 -0.00024 -0.00028 -0.00021 -0.00047 -0.00049 -0.00043 -0.00030 -0.00032 -0.00026 -0.00026 -0.00029 -0.00022 0.00017 0.00010 0.00004 -0.00003 0.00009 0.00016 -0.00004 0.00003 -0.00031 -0.00004 -0.00009 -0.00002 -0.00001 0.00015 0.00012 -0.00014 0.00003 0.00010 -0.00005 0.00013 0.00007 -0.00002 0.00013 0.00007 -0.00001 0.00010 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00005 -0.00002 0.00000 0.00004 -0.00035 -0.00004 -0.00005 0.00009 0.00010 -0.00008 -0.00002 0.00009 0.00001 -0.00010 -0.00002 0.00000 0.00002 -0.00015 0.00008 0.00001 -0.00006 0.00028 -0.00015 -0.00011 0.00001 0.00002 -0.00004 0.00024 -0.00011 0.00007 -0.00005 -0.00002 -0.00001 -0.00012 0.00013 0.00014 -0.00014 -0.00001 0.00010 0.00015 -0.00024 -0.00005 0.00002 0.00002 0.00011 0.00013 -0.00020 -0.00005 -0.00001 0.00001 -0.00053 -0.00048 -0.00178 -0.00159 -0.00120 -0.00102 -0.00016 -0.00035 -0.00011 -0.00030 0.00042 0.00029 0.00015 0.00036 0.00024 0.00010 0.00058 0.00021 0.00063 0.00026 -0.00042 -0.00023 -0.00046 -0.00028 0.00013 0.00001 -0.00012 0.00017 0.00005 -0.00007 0.00059 0.00021 0.00055 0.00016 0.00023 0.00013 0.00017 0.00028 0.00018 0.00022 0.00034 0.00024 0.00028 0.00018 0.00008 0.00011 0.00027 0.00017 0.00021 0.00029 0.00020 0.00023 -0.00022 -0.00028 0.00016 0.00010 -0.00037 -0.00032 0.00001 0.00006 -0.00036 -0.00001 -0.00010 0.00000 0.00001 0.00011 0.00004 -0.00013 -0.00005 0.00001 -0.00003 -0.00002 0.00012 -0.00003 -0.00004 0.00012 -0.00001 0.00009 0.00005 0.00000 0.00005 0.00000 0.00001 0.00006 0.00001 0.00001 0.00005 -0.00013 -0.00008 -0.00009 0.00017 -0.00009 -0.00006 0.00015 -0.00011 0.00000 0.00011 0.00000 -0.00003 0.00002 -0.00025 0.00012 0.00009 -0.00023 0.00051 -0.00023 -0.00019 0.00003 0.00009 -0.00022 0.00048 -0.00017 0.00009 -0.00001 -0.00007 0.00003 -0.00013 0.00010 0.00014 -0.00006 -0.00008 0.00015 0.00010 -0.00043 -0.00002 0.00011 0.00009 0.00014 0.00007 -0.00035 -0.00001 0.00009 0.00008 -0.00087 -0.00075 -0.00396 -0.00378 -0.00311 -0.00293 -0.00021 -0.00039 0.00000 -0.00018 0.00272 0.00233 0.00217 0.00250 0.00211 0.00196 0.00035 0.00010 0.00056 0.00031 -0.00043 -0.00025 -0.00033 -0.00015 0.00257 0.00216 0.00202 0.00247 0.00206 0.00192 0.00032 0.00007 0.00042 0.00017 -0.00020 -0.00034 -0.00024 -0.00001 -0.00015 -0.00004 0.00010 -0.00004 0.00007 -0.00029 -0.00041 -0.00032 -0.00003 -0.00015 -0.00005 0.00003 -0.00009 0.00001 -0.00005 -0.00018 0.00020 0.00007 -0.00028 -0.00016 -0.00003 0.00009 2.67725 1.86850 2.65876 1.91552 1.91553 2.70232 2.87817 2.67444 2.70869 2.87835 2.66713 2.93864 2.09883 2.08993 2.93859 2.09898 2.08886 2.66634 2.07750 2.66304 2.06970 2.08724 2.09003 2.08916 2.08702 2.08996 2.08942 1.92369 2.11090 2.10875 2.06354 2.11193 2.08156 2.08950 2.11085 2.08412 2.08802 2.09730 2.09515 2.09074 1.97641 1.92871 1.90694 1.90994 1.89380 1.84293 1.97522 1.93008 1.90449 1.91058 1.89389 1.84464 2.10995 2.07377 2.09947 2.10986 2.09997 2.07336 2.14924 2.04382 2.09012 1.92545 1.93919 1.94995 1.88779 1.87020 1.88872 1.92418 1.93850 1.95118 1.88767 1.87115 1.88866 -0.00221 3.14047 0.04315 -3.09788 -3.09800 0.04415 -0.02433 3.11670 3.13856 -0.00359 -1.35068 0.79910 2.81957 1.76952 -2.36389 -0.34342 0.00676 -3.13595 -3.11381 0.02666 -0.02533 3.11682 3.13816 -0.00288 -1.35255 0.79822 2.82011 1.76709 -2.36531 -0.34343 0.00637 -3.13595 -3.11361 0.02725 -1.08017 3.10948 0.99827 3.04292 0.94939 -1.16183 1.04017 -1.05336 3.11860 -1.07846 3.11263 1.00113 3.04323 0.95113 -1.16038 1.03806 -1.05405 3.11764 3.13933 -0.00338 -0.00113 3.13935 3.13725 -0.00330 -0.00363 3.13901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000027 0.007324 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.079992e-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 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 27 5 25 26 5 6 8 5 7 9 11 13 14 12 15 16 10 17 10 18 19 20 21 22 23 24 1.4169 0.9888 1.407 1.0136 1.0136 1.4299 1.523 1.4153 1.4334 1.5232 1.4114 1.5551 1.1106 1.106 1.5551 1.1107 1.1054 1.4109 1.0993 1.4092 1.0952 1.1045 1.106 1.1055 1.1044 1.106 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 10 5 5 25 5 5 6 5 5 7 2 2 3 3 3 3 11 11 13 4 4 4 12 12 15 3 3 10 4 4 10 1 1 8 6 6 6 19 19 20 7 7 7 22 22 23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 25 26 26 6 8 8 7 9 9 3 4 4 11 13 14 13 14 14 12 15 16 15 16 16 10 17 17 10 18 18 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24 110.2268 120.9505 120.8275 118.222 121.0095 119.2684 119.7111 120.9489 119.411 119.6284 120.1659 120.0445 119.7895 113.2544 110.5004 109.2547 109.4443 108.4778 105.605 113.1827 110.5838 109.114 109.4805 108.4848 105.7 120.886 118.8191 120.2949 120.884 120.3269 118.789 123.1346 117.1058 119.7596 110.3119 111.1017 111.748 108.1635 107.1482 108.2106 110.2395 111.0642 111.8146 108.1564 107.204 108.2075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 27 27 25 25 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 7 7 9 9 5 5 5 9 9 9 5 5 7 7 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 17 17 4 4 18 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 8 9 3 4 3 4 2 4 2 4 11 13 14 11 13 14 10 17 10 17 2 3 2 3 12 15 16 12 15 16 10 18 10 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 9 1 9 1 8 1 -0.0766 179.9783 2.6989 -177.2791 -177.3244 2.6976 -1.3818 178.5963 179.8261 -0.1959 -77.5439 45.6514 161.4247 101.243 -135.5618 -19.7884 0.3678 -179.6824 -178.4403 1.5096 -1.4269 178.595 179.822 -0.1561 -77.6426 45.611 161.4644 101.1058 -135.6406 -19.7873 0.3465 -179.6806 -178.4212 1.5517 -61.8775 178.1799 57.21 174.347 54.4044 -66.5654 59.5914 -60.3512 178.6789 -61.7741 178.3641 57.3785 174.3659 54.5041 -66.4816 59.4745 -60.3873 178.627 179.8732 -0.1832 -0.0759 179.8677 179.7671 -0.1799 -0.2062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,8,9,3,4,10,5,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s1s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.565000 0.000000 3.658715 2.432552 0.000000 3.658642 2.432712 2.416001 0.000000 4.150900 1.414100 1.394806 1.394912 0.000000 4.873802 2.876859 1.494433 3.794665 2.517864 0.000000 4.873736 2.876835 3.794470 1.494321 2.517751 5.035420 0.000000 2.386879 3.708577 1.394900 2.789705 2.415918 2.487273 4.283809 0.000000 2.386779 3.708690 2.789727 1.394900 2.415992 4.283939 2.487305 2.415880 0.000000 1.361200 4.203800 2.416004 2.415966 2.789700 3.774370 3.774310 1.394828 1.394785 0.000000 5.563515 3.518216 2.507251 4.571794 3.350931 1.525327 5.725900 3.318959 5.062610 4.548338 0.000000 5.563343 3.517943 4.570945 2.507239 3.350436 5.724757 1.525442 5.061954 3.319138 4.548061 6.674362 0.000000 5.699047 2.589873 2.159482 4.079560 2.717781 1.095276 5.115226 3.346189 4.814126 4.522498 2.168716 5.601400 0.000000 4.858134 3.867594 2.125002 4.504940 3.359283 1.098521 5.838833 2.599207 4.746991 3.970511 2.141475 6.413875 1.729451 0.000000 5.699039 2.590141 4.079751 2.159487 2.717991 5.115854 1.095316 4.814277 3.346196 4.522567 5.603199 2.168959 5.095096 6.049523 0.000000 4.857969 3.867722 4.504991 2.124767 3.359331 5.839254 1.098506 4.747021 2.599005 3.970432 6.415729 2.141460 6.049240 6.613483 1.729510 0.000000 2.627565 4.586601 2.156725 3.877186 3.402355 2.685928 5.371251 1.087485 3.400482 2.153774 3.374441 6.114268 3.648312 2.389392 5.883194 5.810990 0.000000 2.620843 4.590532 3.877150 2.160728 3.404952 5.371276 2.692735 3.397870 1.087456 2.149645 6.114929 3.381448 5.883912 5.809686 3.654694 2.396113 4.293187 0.000000 5.123293 4.243381 2.773262 4.786737 3.772495 2.176906 6.038500 3.135281 5.005142 4.302371 1.095312 7.104301 3.083353 2.502116 6.009686 6.580066 2.991408 6.002216 0.000000 6.512030 4.266473 3.450164 5.586192 4.299310 2.162222 6.700953 4.247793 6.111052 5.546563 1.094629 7.566287 2.478724 2.462329 6.523101 7.442654 4.140415 7.175163 1.771767 0.000000 5.934838 3.084218 2.793751 4.366514 3.190065 2.177525 5.311419 3.784510 5.058034 4.817872 1.095027 6.362164 2.554773 3.066273 5.003979 5.980044 4.086161 6.062711 1.770681 1.772028 0.000000 5.122923 4.242954 4.785526 2.773107 3.771765 6.036822 2.176961 5.004115 3.135374 4.301834 7.103741 1.095311 6.007429 6.577555 3.083522 2.502013 6.002173 2.997631 7.439006 8.018741 6.930977 0.000000 6.511841 4.266289 5.585488 3.450119 4.298927 6.700029 2.162306 6.110498 4.247901 5.546310 7.566688 1.094627 6.521435 7.440971 2.478947 2.462332 7.174653 4.147703 8.019757 8.445700 7.151654 1.771828 0.000000 5.934592 3.083616 4.365233 2.793697 3.189244 5.309566 2.177499 5.057063 3.784668 4.817456 6.361212 1.095013 5.001503 5.977458 2.554910 3.066179 6.060600 4.092446 6.930521 7.150232 6.095010 1.770709 1.772082 0.000000 6.147562 1.009660 2.658746 3.348114 2.119903 2.536371 3.880946 4.044740 4.527773 4.803708 3.008218 4.479307 2.025214 3.548905 3.511290 4.852558 4.753995 5.477329 3.911447 3.562884 2.564484 5.196596 5.197614 3.932663 0.000000 6.147734 1.009744 3.348113 2.658976 2.120015 3.881080 2.536307 4.527845 4.044987 4.803876 4.479576 3.008615 3.511166 4.852561 2.024928 3.548770 5.474190 4.759265 5.197039 5.197784 3.933182 3.911863 3.563164 2.565014 1.729143 0.000000 0.972694 5.952099 3.780090 4.328317 4.560245 4.764527 5.653855 2.391600 3.188234 1.912604 5.398385 6.345809 5.663990 4.559035 6.419151 5.727282 2.202591 3.565427 4.860133 6.255454 5.924017 5.933530 7.336670 6.607889 6.403377 6.645222 0.000000 1.0582416 0.8166521 0.4934550 -9.89041 -9.88914 -9.88853 -9.88340 -9.88001 -9.87814 -9.87705 -0.97346 -0.82844 -0.75916 -0.72662 -0.69360 -0.64711 -0.64292 -0.57915 -0.56744 -0.53842 -0.51280 -0.48210 -0.46368 -0.45503 -0.40765 -0.39642 -0.38861 -0.38780 -0.37063 -0.35879 -0.35000 -0.33742 -0.33670 -0.32686 -0.31435 -0.30572 -0.29371 -0.28959 -0.28478 -0.27150 -0.22607 -0.20223 -0.14581 -0.01934 0.01367 0.04775 0.05863 0.08753 0.10897 0.11319 0.11598 0.12832 0.13706 0.13925 0.14384 0.16034 0.16469 0.17318 0.17894 0.18640 0.19477 0.20090 0.20479 0.20945 0.21728 0.21954 0.23316 0.24002 0.25584 0.26713 0.27145 0.27773 0.29424 0.30504 0.30510 0.32577 0.34043 0.34718 0.35995 0.38080 0.38258 0.39246 0.40229 0.40815 0.43157 0.43636 0.44414 0.44694 0.46073 0.46274 0.47331 0.49274 0.49539 0.53367 0.54219 0.55741 0.57197 0.58097 0.60193 0.62191 0.67305 0.68022 0.69594 0.73040 0.74014 0.75516 0.78808 0.82511 0.85356 0.88968 0.90771 0.94580 0.94789 0.98298 1.00661 1.01310 1.02688 1.05112 1.07551 1.08641 1.09280 1.09492 1.10827 1.12021 1.12999 1.14596 1.15456 1.17370 1.23245 1.24631 1.30977 1.33128 1.42358 1.44142 1.48046 1.75778 22.32661 22.54874 22.58771 22.60480 22.63615 22.67559 22.68670 22.73092 22.75063 22.84867 31.52252 41.54536 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 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 -18.77316 -13.98821 -9.93805 -9.92233 -9.89153 -9.89041 -9.88914 -9.88853 -9.88340 -9.88001 -9.87814 -9.87705 -0.97346 -0.82844 -0.75916 -0.72662 -0.69360 -0.64711 -0.64292 -0.57915 -0.56744 -0.53842 -0.51280 -0.48210 -0.46368 -0.45503 -0.40765 -0.39642 -0.38861 -0.38780 -0.37063 -0.35879 -0.35000 -0.33742 -0.33670 -0.32686 -0.31435 -0.30572 -0.29371 -0.28959 -0.28478 -0.27150 -0.22607 -0.20223 -0.14581 -0.01934 0.01367 0.04775 0.05863 0.08753 0.10897 0.11319 0.11598 0.12832 0.13706 0.13925 0.14384 0.16034 0.16469 0.17318 0.17894 0.18640 0.19477 0.20090 0.20479 0.20945 0.21728 0.21954 0.23316 0.24002 0.25584 0.26713 0.27145 0.27773 0.29424 0.30504 0.30510 0.32577 0.34043 0.34718 0.35995 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6.119669 1.778243 1.791528 0.000000 5.400797 4.097748 4.814864 2.845487 3.743182 6.035869 2.196848 5.119433 3.374087 4.517648 7.037430 1.104399 5.914527 6.690829 3.107126 2.510434 6.127610 3.356168 7.464999 7.935213 6.739636 0.000000 6.732197 4.161482 5.633705 3.525340 4.296299 6.720846 2.208525 6.218928 4.434980 5.722953 7.438673 1.105955 6.514819 7.567742 2.510505 2.529584 7.291589 4.416957 7.937166 8.300621 6.887483 1.789986 0.000000 6.145821 2.849603 4.330592 2.836627 3.097722 5.234837 2.217763 5.108973 3.946257 4.959262 6.111037 1.105646 4.884948 6.049819 2.598189 3.109650 6.115831 4.337533 6.741842 6.887268 5.686236 1.778898 1.791575 0.000000 6.255361 1.013649 2.672647 3.384003 2.115218 2.560549 3.935187 4.076958 4.565742 4.847284 2.856909 4.314809 2.141740 3.623486 3.659005 4.977652 4.787273 5.527144 3.757328 3.429929 2.327690 5.005180 5.054251 3.639024 0.000000 6.229818 1.013647 3.381133 2.670386 2.113974 3.935780 2.556062 4.563733 4.071250 4.842821 4.315338 2.854933 3.660929 4.978871 2.136718 3.618558 5.517207 4.797187 5.005336 5.054653 3.638449 3.755191 3.429044 2.328517 1.739752 0.000000 0.988774 6.108540 3.949207 4.436977 4.718130 4.978634 5.770746 2.542693 3.244436 1.988500 5.797267 6.580095 5.813534 4.733665 6.506137 5.793404 2.384228 3.568616 5.350962 6.676557 6.300398 6.214995 7.577822 6.841872 6.574608 6.786703 0.000000 0.9799515 0.8185683 0.4780051 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4997 LenP2D= 17196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.66D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.044998991207 -519.143605644770 -0.098606653563 -519.335136537424 -0.191530892654 -519.335373794402 -0.000237256978 -519.341761415708 -0.006387621307 -519.342090122990 -0.000328707282 -519.342106279207 -0.000016156217 -519.342109063069 -0.000002783862 -519.342205594680 -0.000096531611 -519.342205665266 -0.000000070586 -519.342205695542 -0.000000030276 -519.342205737704 -0.000000042162 -519.342205743873 -0.000000006169 -519.342205743976 -0.000000000103 -519.342205744003 -0.000000000026 -519.342205744 15 5.174805431965e+02 -2.624625563654e+03 8.802685011765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 983040000 MDV= 918818622 LenX= 918818622 LenY= 918795681 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.79039763e-01 -8.66678046e-01 1.42228878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015494388 0.035199354 -0.003724064 -0.000162126 0.002838815 0.000044763 -0.014513116 0.002751877 0.008921675 0.012928973 0.005173181 -0.008420274 -0.000974388 -0.030420404 0.000204388 -0.007494763 0.004010493 0.007593964 0.007851202 0.004435258 -0.007949470 0.000308292 -0.002190941 -0.000768438 0.003969368 0.007562351 -0.000141224 -0.002098983 -0.018985762 0.000437324 -0.005382397 -0.005649079 -0.003587447 0.005233524 -0.005458472 0.003733768 0.002388756 -0.007976287 0.002601227 -0.003338599 0.003975113 0.003055719 -0.002450290 -0.008090913 -0.002577840 0.003081058 0.004009734 -0.002756752 -0.007511117 0.002807160 0.002374286 0.003971244 0.002959175 -0.001570865 -0.000466978 0.004892193 -0.002720560 -0.007337798 -0.003823440 -0.000241833 0.002961372 -0.003306047 -0.005571801 0.000420317 0.004879806 0.002528131 0.007273824 -0.003792760 0.000179385 -0.002980278 -0.003435213 0.005655858 -0.002906289 -0.001264600 0.000586726 0.002928383 -0.001055630 -0.000606561 -0.011193580 0.009955040 0.002719916 0.035199354 0.007639151 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.353145984654 -519.353164840216 -0.000018855562 -519.353164193265 0.000000646951 -519.353165020919 -0.000000827655 -519.353165024082 -0.000000003163 -519.353165026825 -0.000000002744 -519.353165026952 -0.000000000126 -519.353165026971 -0.000000000019 -519.353165026961 0.000000000010 -519.353165027 9 5.166493717426e+02 -2.601887657766e+03 8.694233781116e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 983040000 MDV= 918818622 LenX= 918818622 LenY= 918795681 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= 11325 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 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 -18.772749 -13.995206 -9.942314 -9.931687 -9.900126 -9.898940 -9.897663 -9.897073 -9.891267 -9.885646 -9.884305 -9.883146 -0.947330 -0.829484 -0.752484 -0.717302 -0.687196 -0.643198 -0.638159 -0.572791 -0.566433 -0.530693 -0.513412 -0.477775 -0.459720 -0.450978 -0.403517 -0.392177 -0.387145 -0.383377 -0.367071 -0.352432 -0.349149 -0.331768 -0.329196 -0.320738 -0.314553 -0.307244 -0.296527 -0.290066 -0.283730 -0.273350 -0.227640 -0.202657 -0.147305 -0.021753 0.004081 0.043649 0.053508 0.083757 0.099970 0.108165 0.111923 0.122750 0.132369 0.134975 0.142476 0.152999 0.158046 0.170463 0.173935 0.183299 0.188121 0.191243 0.195108 0.199331 0.205441 0.211573 0.219899 0.240996 0.254671 0.263520 0.267561 0.274795 0.288669 0.298610 0.306365 0.323792 0.331715 0.336393 0.352311 0.370445 0.376093 0.381155 0.389772 0.391182 0.417205 0.431507 0.433792 0.437251 0.443528 0.445792 0.461612 0.468150 0.486664 0.530565 0.535351 0.549872 0.568814 0.571016 0.587538 0.595210 0.649276 0.666928 0.681241 0.723724 0.731290 0.742894 0.772786 0.816102 0.859900 0.871865 0.897132 0.935675 0.950242 0.979167 0.997517 1.005154 1.012327 1.032048 1.060780 1.087212 1.094270 1.097615 1.106940 1.113225 1.124332 1.134265 1.144418 1.181482 1.215383 1.252510 1.313377 1.326553 1.411700 1.429280 1.467209 1.744276 22.321047 22.542286 22.582519 22.600942 22.626959 22.660697 22.669680 22.709662 22.733023 22.815618 31.517324 41.537985 29.117285 22.047019 15.956829 15.955800 15.957739 15.954951 15.955149 15.957610 15.953968 15.957700 15.953760 15.957709 2.579395 1.796802 1.625356 1.408104 1.464818 1.536995 1.713921 1.423719 1.404847 1.673315 1.346440 1.390162 1.252891 1.688081 1.329528 1.071904 1.069507 1.098461 1.163584 1.225528 1.290453 1.338776 1.271935 1.370678 1.342730 1.318552 1.321634 1.432937 1.373680 1.661607 1.713015 1.208233 1.691575 1.434753 1.696815 1.397245 1.312483 1.169484 1.405732 1.227198 1.088776 1.456591 1.156829 1.100920 1.170445 1.043011 1.327132 0.932206 1.129163 1.258668 1.342555 1.319454 1.562874 1.355802 1.526829 1.312201 1.405250 0.959867 1.652922 1.317897 1.275785 1.173029 1.197742 1.309107 1.370659 1.338460 1.810903 1.434319 1.475474 1.919616 1.957856 1.992064 2.043379 1.948692 2.184894 2.028716 2.388166 1.914228 2.174906 2.398196 2.175943 1.790591 2.214427 2.176276 2.237791 1.999279 1.601323 1.641934 2.745148 1.754685 3.277426 2.332861 2.444545 2.502040 2.454441 2.305437 2.482113 2.326851 2.746100 3.043689 2.985856 3.039132 2.819949 3.044561 3.053943 2.990156 3.088010 2.919525 2.595926 2.575045 2.702855 2.595319 2.664015 2.644736 2.738140 2.723355 2.660055 2.646227 2.936168 2.754921 2.762771 2.896749 2.918748 2.727404 3.503924 5.058121 57.410623 57.411040 57.411583 57.400550 57.406586 57.382896 57.389179 57.397592 57.395622 57.384554 80.070923 105.845326 5.166493717426D+02 PT921.300S 2017-09-21T00:33:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.426278 -0.706244 0.469136 0.457207 0.068668 -0.585002 -0.579697 -0.680581 -0.606542 0.338318 -0.688214 -0.689474 0.201917 0.222077 0.199381 0.227702 0.223463 0.256380 0.230387 0.217152 0.221659 0.234992 0.216890 0.218960 0.304198 0.305389 0.348154 0.00000 -9.89894 -9.89766 -9.89707 -9.89127 -9.88565 -9.88431 -9.88315 -0.94733 -0.82948 -0.75248 -0.71730 -0.68720 -0.64320 -0.63816 -0.57279 -0.56643 -0.53069 -0.51341 -0.47777 -0.45972 -0.45098 -0.40352 -0.39218 -0.38714 -0.38338 -0.36707 -0.35243 -0.34915 -0.33177 -0.32920 -0.32074 -0.31455 -0.30724 -0.29653 -0.29007 -0.28373 -0.27335 -0.22764 -0.20266 -0.14731 -0.02175 0.00408 0.04365 0.05351 0.08376 0.09997 0.10816 0.11192 0.12275 0.13237 0.13498 0.14248 0.15300 0.15805 0.17046 0.17394 0.18330 0.18812 0.19124 0.19511 0.19933 0.20544 0.21157 0.21990 0.24100 0.25467 0.26352 0.26756 0.27480 0.28867 0.29861 0.30636 0.32379 0.33172 0.33639 0.35231 0.37044 0.37609 0.38115 0.38977 0.39118 0.41720 0.43151 0.43379 0.43725 0.44353 0.44579 0.46161 0.46815 0.48666 0.53057 0.53535 0.54987 0.56881 0.57102 0.58754 0.59521 0.64928 0.66693 0.68124 0.72372 0.73129 0.74289 0.77279 0.81610 0.85990 0.87186 0.89713 0.93568 0.95024 0.97917 0.99752 1.00515 1.01233 1.03205 1.06078 1.08721 1.09427 1.09762 1.10694 1.11322 1.12433 1.13427 1.14442 1.18148 1.21538 1.25251 1.31338 1.32655 1.41170 1.42928 1.46721 1.74428 22.32105 22.54229 22.58252 22.60094 22.62696 22.66070 22.66968 22.70966 22.73302 22.81562 31.51732 41.53798 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85945 0.94760 0.90160 1.12804 1.01014 1.31314 0.34258 0.28746 0.52757 1.15901 0.83142 0.80580 0.76965 0.99417 0.94702 1.21773 0.21444 0.19542 0.56370 1.17433 0.81397 0.74799 0.38193 0.88185 0.90490 0.81246 -0.19134 -0.14804 0.18248 1.17434 0.81396 0.74855 0.38592 0.88056 0.90982 0.80640 -0.19104 -0.14269 0.19208 1.17436 0.81387 0.75419 0.41867 0.93645 0.81467 0.82230 -0.03467 0.00946 0.19007 1.17426 0.81422 0.71882 0.69224 0.87817 0.91438 0.87897 0.14796 0.21494 0.13806 1.17426 0.81422 0.71905 0.69250 0.87807 0.91499 0.87878 0.14606 0.21488 0.13581 1.17430 0.81405 0.73959 0.57047 0.90152 0.91435 0.82566 0.21149 0.17456 0.29484 1.17432 0.81403 0.74498 0.57396 0.91196 0.91829 0.80752 0.23898 0.13494 0.26553 1.17442 0.81405 0.76909 0.30288 0.95200 0.74638 0.84211 -0.06390 -0.01534 0.18383 1.17427 0.81437 0.72562 0.68201 0.90364 0.91542 0.87765 0.20182 0.23386 0.15278 1.17427 0.81437 0.72558 0.68246 0.90311 0.91599 0.87768 0.20046 0.23539 0.15359 0.51381 0.28959 0.51532 0.26390 0.51392 0.29173 0.51495 0.25818 0.51473 0.26601 0.51281 0.23607 0.51026 0.26053 0.51124 0.27411 0.51152 0.26949 0.51010 0.25756 0.51127 0.27411 0.51168 0.27163 0.49795 0.19247 0.49766 0.19145 0.48750 0.16656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.449906 -0.698359 0.439474 0.422101 0.100623 -0.572014 -0.568621 -0.620833 -0.584521 0.294483 -0.681432 -0.682893 0.196595 0.220779 0.194351 0.226866 0.219269 0.251127 0.229206 0.214655 0.218986 0.232343 0.214623 0.216686 0.309583 0.310890 0.345942 0.00000 -5.73954484e-01 -9.58332543e-01 1.55325550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4588 -2.4358 0.3948 2.8666 -65.3196 -66.7250 -77.3488 -6.5310 -3.0811 1.8063 4.4782 3.0728 -7.5510 -6.5310 -3.0811 1.8063 2.3954 -7.0441 -0.4345 -26.4164 8.2955 -0.1322 0.7280 3.9271 7.1313 -0.1944 -1717.9919 -1167.8221 -209.6214 -2.5251 -17.7636 -107.3976 28.1591 4.1591 -0.8491 -463.7849 -329.7771 -256.7527 0.1879 -17.3956 -0.5006 0 -519.353165 4.029E-9 3.695E-5 3.3294058,2.2845546,-5.6139604,-4.8556514,-2.2906966,1.3429449 C01 [X(C10H15N1O1)] -0.5739545 -0.9583325 0.1553255 @ 0.000067098 -0.000106075 0.000004291 -0.000007409 0.000044369 -0.000017433 -0.000056174 0.000104465 -0.000000993 -0.000014614 0.000013540 0.000017829 0.000070453 -0.000108478 -0.000008258 -0.000051672 0.000043073 -0.000014004 0.000055488 0.000043920 0.000017245 0.000037886 -0.000096615 -0.000011702 -0.000035693 0.000004971 0.000013812 -0.000050429 0.000140053 0.000003013 -0.000004736 -0.000000450 -0.000020277 -0.000001679 -0.000003225 0.000014399 -0.000013117 -0.000031511 0.000008496 0.000025348 -0.000007134 0.000023701 0.000007232 -0.000034086 -0.000004303 -0.000021214 -0.000002960 -0.000023386 -0.000018890 0.000011862 0.000008899 0.000026611 -0.000005159 -0.000010771 -0.000002165 0.000004669 -0.000010208 -0.000006760 0.000002900 -0.000006129 0.000053538 -0.000014813 0.000013300 0.000000625 0.000004658 0.000010735 0.000004510 0.000000473 0.000003156 -0.000049700 -0.000015815 -0.000011804 -0.000008552 0.000014374 0.000029673 0.000017172 0.000011469 -0.000021732 -0.000023156 -0.000018476 -0.000007549 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,8,9,3,4,10,5,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s1s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000176083 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,6,7,8,9,3,4,10,5,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s1s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13604.inp" -scrdir="/scratch/" chk=000176083-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176083 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000037 0.010991 0.002494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.376094e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.4617306110 150 348 150 45 45 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,8,9,3,4,10,5,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s1s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.661378 0.000000 3.774244 2.458954 0.000000 3.719960 2.460457 2.477105 0.000000 4.254586 1.407007 1.429949 1.433406 0.000000 5.028057 2.923131 1.523041 3.881237 2.570681 0.000000 4.945310 2.922675 3.880186 1.523151 2.572986 5.143542 0.000000 2.486749 3.743090 1.415319 2.834057 2.454953 2.541558 4.356813 0.000000 2.411054 3.742234 2.836949 1.411399 2.456355 4.359596 2.537246 2.439351 0.000000 1.416929 4.245944 2.458451 2.453536 2.838941 3.846565 3.841363 1.410922 1.409220 0.000000 5.860935 3.387029 2.570619 4.603764 3.323561 1.555070 5.733788 3.506301 5.160363 4.720830 0.000000 5.776553 3.387101 4.601290 2.569638 3.324708 5.732746 1.555053 5.155826 3.500084 4.713508 6.555485 0.000000 5.799552 2.718450 2.176653 4.180526 2.795930 1.110590 5.251638 3.354013 4.878034 4.557879 2.191230 5.571094 0.000000 4.989410 3.970838 2.157251 4.622411 3.450472 1.105958 5.990027 2.624867 4.832695 4.027548 2.175212 6.531418 1.765608 0.000000 5.729309 2.717571 4.179675 2.177868 2.798357 5.251959 1.110669 4.876706 3.351082 4.554436 5.572423 2.191743 5.324219 6.216445 0.000000 4.878405 3.969607 4.620251 2.155110 3.451540 5.988779 1.105385 4.827600 2.618357 4.019488 6.531762 2.174869 6.214945 6.772342 1.766324 0.000000 2.750246 4.625651 2.170650 3.933383 3.446629 2.724118 5.456096 1.099339 3.438335 2.182690 3.625533 6.216385 3.622176 2.360690 5.957315 5.906000 0.000000 2.599802 4.635689 3.931998 2.180039 3.454494 5.454454 2.743835 3.424405 1.095213 2.161469 6.217911 3.642036 5.957615 5.902269 3.642094 2.380935 4.333313 0.000000 5.497023 4.098109 2.848717 4.818628 3.743483 2.197879 6.038204 3.382703 5.126699 4.528076 1.104519 7.038785 3.107478 2.512536 5.916809 6.692520 3.345057 6.128693 0.000000 6.828030 4.160765 3.526304 5.635815 4.294635 2.209043 6.721224 4.441843 6.223344 5.730831 1.105993 7.437828 2.509903 2.530119 6.515349 7.567587 4.399511 7.292806 1.790194 0.000000 6.204185 2.847991 2.835586 4.331944 3.095632 2.216836 5.234687 3.950169 5.111290 4.963845 1.105507 6.110185 2.597144 3.109405 4.885252 6.049250 4.322169 6.119669 1.778243 1.791527 0.000000 5.400798 4.097748 4.814863 2.845487 3.743182 6.035869 2.196848 5.119434 3.374087 4.517648 7.037429 1.104399 5.914528 6.690829 3.107126 2.510433 6.127610 3.356168 7.464999 7.935213 6.739636 0.000000 6.732197 4.161482 5.633704 3.525340 4.296299 6.720846 2.208525 6.218929 4.434980 5.722953 7.438673 1.105955 6.514819 7.567743 2.510505 2.529584 7.291589 4.416958 7.937166 8.300621 6.887483 1.789986 0.000000 6.145822 2.849603 4.330592 2.836627 3.097722 5.234837 2.217763 5.108974 3.946257 4.959262 6.111037 1.105646 4.884949 6.049820 2.598189 3.109650 6.115831 4.337533 6.741842 6.887268 5.686237 1.778898 1.791574 0.000000 6.255361 1.013650 2.672647 3.384003 2.115218 2.560549 3.935187 4.076958 4.565743 4.847284 2.856909 4.314810 2.141739 3.623486 3.659005 4.977652 4.787273 5.527145 3.757328 3.429928 2.327690 5.005181 5.054251 3.639025 0.000000 6.229819 1.013647 3.381133 2.670386 2.113974 3.935781 2.556062 4.563733 4.071250 4.842822 4.315338 2.854933 3.660929 4.978872 2.136718 3.618558 5.517207 4.797187 5.005337 5.054653 3.638450 3.755191 3.429044 2.328517 1.739752 0.000000 0.988774 6.108540 3.949208 4.436977 4.718131 4.978634 5.770746 2.542694 3.244436 1.988500 5.797268 6.580096 5.813535 4.733666 6.506138 5.793404 2.384229 3.568617 5.350962 6.676557 6.300399 6.214995 7.577822 6.841873 6.574608 6.786704 0.000000 C10H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,12,6,7,8,9,3,4,10,5,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:27ONC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s3;s4;s1s8s9;s6;s7;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9799514 0.8185683 0.4780051 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= 5253 NPrTT= 26403 LenC2= 4997 LenP2D= 17196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.66D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.079778995658 -519.168430888789 -0.088651893131 -519.345610612310 -0.177179723521 -519.347280528555 -0.001669916245 -519.352770813398 -0.005490284843 -519.353138656770 -0.000367843372 -519.353158851665 -0.000020194895 -519.353162612901 -0.000003761236 -519.353166675878 -0.000004062977 -519.353166775169 -0.000000099291 -519.353166818523 -0.000000043354 -519.353166891327 -0.000000072803 -519.353166899121 -0.000000007795 -519.353166899340 -0.000000000219 -519.353166899370 -0.000000000030 -519.353166899362 0.000000000008 -519.353166899 16 5.166493673710e+02 -2.601887626284e+03 8.694233614027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.97D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 7.57D+01 2.01D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 2.67D-01 6.36D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 8.48D-05 7.41D-04. 42 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 5.33D-09 6.74D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 3.78D-13 7.40D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 4.81D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.249 -1.908 143.346 -8.913 0.349 74.454 241.596 -0.977 286.636 -30.484 -0.359 117.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1097.700S 2017-09-21T00:38:20.000+02:00 -18.77275 -13.99521 -9.94231 -9.93169 -9.90013 -9.89894 -9.89766 -9.89707 -9.89127 -9.88565 -9.88431 -9.88315 -0.94733 -0.82948 -0.75248 -0.71730 -0.68720 -0.64320 -0.63816 -0.57279 -0.56643 -0.53069 -0.51341 -0.47778 -0.45972 -0.45098 -0.40352 -0.39218 -0.38714 -0.38338 -0.36707 -0.35243 -0.34915 -0.33177 -0.32920 -0.32074 -0.31455 -0.30724 -0.29653 -0.29007 -0.28373 -0.27335 -0.22764 -0.20266 -0.14731 -0.02175 0.00408 0.04365 0.05351 0.08376 0.09997 0.10816 0.11192 0.12275 0.13237 0.13498 0.14248 0.15300 0.15805 0.17046 0.17394 0.18330 0.18812 0.19124 0.19511 0.19933 0.20544 0.21157 0.21990 0.24100 0.25467 0.26352 0.26756 0.27480 0.28867 0.29861 0.30636 0.32379 0.33172 0.33639 0.35231 0.37045 0.37609 0.38116 0.38977 0.39118 0.41720 0.43151 0.43379 0.43725 0.44353 0.44579 0.46161 0.46815 0.48666 0.53056 0.53535 0.54987 0.56882 0.57102 0.58754 0.59521 0.64928 0.66693 0.68124 0.72373 0.73129 0.74290 0.77279 0.81611 0.85990 0.87186 0.89713 0.93567 0.95024 0.97917 0.99752 1.00515 1.01233 1.03205 1.06078 1.08721 1.09427 1.09762 1.10694 1.11322 1.12433 1.13426 1.14442 1.18148 1.21538 1.25251 1.31338 1.32655 1.41170 1.42928 1.46720 1.74428 22.32105 22.54229 22.58252 22.60094 22.62696 22.66070 22.66968 22.70966 22.73302 22.81562 31.51732 41.53798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C H H H H H H H H H H H H H H H -0.449907 -0.698358 0.439492 0.422071 0.100628 -0.572044 -0.568614 -0.620838 -0.584518 0.294492 -0.681426 -0.682886 0.196602 0.220785 0.194349 0.226864 0.219269 0.251128 0.229207 0.214656 0.218986 0.232340 0.214621 0.216684 0.309583 0.310892 0.345942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.103966 -0.077883 0.439492 0.422071 0.100628 -0.154658 -0.147401 -0.401569 -0.333390 0.294492 -0.018577 -0.019240 0.00000 -5.68932740e-01 -9.61450819e-01 1.54575851e-01 1.42249070e+02 -1.90810339e+00 1.43345849e+02 -8.91292238e+00 3.49119793e-01 7.44540029e+01 -10.7645 -9.3780 -0.0008 -0.0008 -0.0003 8.7386 72.6211 84.5508 91.4681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.5931 84.5133 91.4600 138.7291 159.2990 199.2897 205.4675 208.2598 281.5905 288.6176 289.5918 303.7818 321.5808 352.1405 362.4663 410.2961 450.0224 494.9000 525.4632 562.5396 598.9861 620.5782 745.7493 752.9861 797.4019 808.1380 838.6011 864.1208 876.5537 921.8211 983.5776 989.5023 1049.2929 1055.9132 1061.4233 1066.3480 1127.5016 1137.3927 1175.7957 1229.3864 1233.6637 1267.2003 1276.1616 1306.7209 1311.4686 1341.1629 1388.1719 1390.6053 1397.2969 1458.7905 1469.7278 1471.0939 1474.1967 1482.5388 1492.4046 1497.6027 1502.6505 1605.0699 1626.6329 1647.2059 2958.0135 2958.5616 2979.1476 2979.8694 3027.2095 3032.8238 3073.5292 3074.4354 3082.7241 3083.4313 3098.6753 3148.3948 3586.2936 3592.0111 3728.7762 2.5500 2.7182 3.1273 3.0169 5.5598 1.0947 1.0962 1.2964 2.1092 3.7668 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