Gaussian 09 GINC-KIMIK2070 CBGUSER 000074363 EM64L-G09RevD.01 6-Jun-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 100.07430000000001 0 1 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8454.inp" -scrdir="/scratch/" chk=000074363.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 8 22 3 4 9 10 7 11 12 6 13 6 8 14 15 16 17 18 19 20 21 1.4217 0.9724 1.5289 1.501 1.0967 1.0965 1.5209 1.0969 1.0969 1.3412 1.0874 1.5028 1.5242 1.0957 1.0969 1.0872 1.0946 1.0947 1.0947 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 4 4 9 2 2 2 7 7 11 2 2 6 6 6 6 8 8 14 4 4 5 3 3 3 17 17 18 1 1 1 5 5 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 9 10 9 10 10 7 11 12 11 12 12 6 13 13 8 14 15 14 15 15 5 16 16 17 18 19 18 19 19 5 20 21 20 21 21 107.5476 111.2082 109.6756 109.7151 110.8695 108.3648 106.899 111.4428 110.0017 110.1425 109.0987 108.9927 107.0514 123.7871 116.7993 119.4131 111.7011 108.9537 110.0365 109.5668 109.2231 107.2546 123.8153 119.474 116.7106 110.2525 111.0003 110.9933 108.0774 108.0847 108.327 109.6328 108.6713 108.1444 110.8542 111.2561 108.1997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 4 4 4 9 9 9 10 10 10 3 3 9 9 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 8 8 14 14 15 15 6 6 6 14 14 14 15 15 15 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 20 21 7 11 12 7 11 12 7 11 12 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 5 16 5 16 4 16 4 16 4 16 1 20 21 1 20 21 1 20 21 -59.7796 61.5197 178.7567 178.867 -59.9979 57.7702 -58.1379 62.9972 -179.2348 58.9958 -179.8691 -62.1011 120.8784 -59.3801 -1.4284 178.3131 -118.4519 61.2896 179.9975 60.2672 -60.2676 58.337 -61.3933 178.0719 -58.2369 -177.9672 61.498 -179.6281 0.2599 0.6368 -179.4751 117.6812 -62.2098 -121.1347 58.9743 -3.8075 176.3016 -59.1292 -179.1042 60.4441 -179.9569 60.0681 -60.3835 62.8287 -57.1462 -177.5979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2784 LenP2D= 9813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.55D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00200 0.00342 0.00422 0.00492 0.00792 0.01612 0.01655 0.02828 0.03597 0.04137 0.04169 0.04885 0.05156 0.05335 0.05501 0.05553 0.05603 0.05918 0.08323 0.09306 0.09512 0.11947 0.12210 0.12871 0.13077 0.14247 0.15801 0.15998 0.16001 0.16012 0.16023 0.16720 0.21479 0.21895 0.21929 0.22007 0.22052 0.22921 0.28853 0.29937 0.30554 0.31900 0.32302 0.34018 0.34025 0.34029 0.34043 0.34145 0.34168 0.34243 0.34280 0.34298 0.34403 0.34781 0.35128 0.35600 0.41077 0.52769 0.57994 RFO step: Lambda=-5.86046158D-09. 1 2 0.00044012 0.00000011 0.00000007 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.77524 1.87177 2.93575 2.86095 2.09363 2.09974 2.91726 2.09236 2.09583 2.56677 2.08499 2.86091 2.92437 2.10014 2.09744 2.08216 2.08895 2.09080 2.09139 2.10114 2.08621 1.89999 1.96815 1.90888 1.88739 1.91758 1.91675 1.86185 1.96388 1.90044 1.90498 1.92055 1.91288 1.85802 2.18823 2.02266 2.07220 1.98421 1.92028 1.91612 1.86733 1.91354 1.85762 2.18364 2.07504 2.02446 1.94436 1.93739 1.93829 1.88084 1.88185 1.87837 1.98250 1.92898 1.82348 1.90751 1.92758 1.89067 -0.77569 1.37555 -2.87743 3.09808 -1.05107 0.97058 -1.04594 1.08810 3.10975 0.97519 3.10924 -1.15230 2.07699 -1.04958 -0.05730 3.09932 -2.10002 1.05660 3.13655 1.04039 -1.04860 1.01390 -1.08225 3.11194 -1.02363 -3.11978 1.07441 -3.12773 0.00334 -0.00155 3.12951 2.16999 -0.96134 -2.01937 1.13248 0.01942 -3.11191 -1.02810 3.09214 1.01382 3.13155 0.96861 -1.10971 1.12388 -1.03907 -3.11739 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00011 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00009 -0.00001 0.00013 0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00008 -0.00009 0.00001 0.00008 0.00010 -0.00002 0.00008 0.00006 0.00000 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 0.00018 0.00015 0.00018 0.00016 0.00019 0.00016 -0.00019 -0.00017 -0.00020 -0.00020 -0.00018 -0.00020 -0.00018 -0.00017 -0.00019 -0.00014 -0.00006 -0.00011 -0.00003 0.00049 0.00041 0.00061 0.00053 0.00047 0.00040 -0.00008 0.00004 -0.00005 -0.00007 0.00005 -0.00004 -0.00007 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00009 0.00004 -0.00002 0.00001 0.00011 0.00019 0.00017 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00007 -0.00015 -0.00007 -0.00015 -0.00007 -0.00015 -0.00013 -0.00014 -0.00013 -0.00014 -0.00014 -0.00013 -0.00015 -0.00015 -0.00014 -0.00014 0.00001 -0.00006 0.00009 0.00027 0.00013 0.00026 0.00011 0.00027 0.00013 0.00016 0.00008 0.00005 0.00016 0.00009 0.00006 0.00012 0.00005 0.00002 0.00017 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00015 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00009 -0.00005 0.00012 0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00007 -0.00008 0.00012 0.00008 -0.00001 0.00019 0.00025 0.00017 -0.00010 -0.00009 -0.00009 -0.00012 -0.00011 -0.00010 -0.00010 -0.00008 -0.00008 0.00011 0.00000 0.00012 0.00001 0.00012 0.00001 -0.00032 -0.00031 -0.00032 -0.00034 -0.00032 -0.00034 -0.00033 -0.00032 -0.00033 -0.00028 -0.00005 -0.00017 0.00006 0.00076 0.00054 0.00087 0.00065 0.00074 0.00052 0.00008 0.00012 0.00000 0.00009 0.00014 0.00002 0.00005 0.00010 -0.00002 2.77541 1.87177 2.93572 2.86099 2.09362 2.09974 2.91727 2.09235 2.09583 2.56676 2.08498 2.86097 2.92422 2.10015 2.09744 2.08216 2.08896 2.09080 2.09139 2.10113 2.08620 1.89988 1.96814 1.90889 1.88741 1.91757 1.91674 1.86186 1.96390 1.90044 1.90497 1.92055 1.91286 1.85803 2.18822 2.02264 2.07223 1.98423 1.92019 1.91607 1.86745 1.91357 1.85758 2.18365 2.07508 2.02442 1.94435 1.93740 1.93830 1.88083 1.88185 1.87837 1.98245 1.92891 1.82340 1.90763 1.92766 1.89066 -0.77550 1.37580 -2.87726 3.09797 -1.05116 0.97049 -1.04606 1.08800 3.10965 0.97510 3.10915 -1.15238 2.07710 -1.04958 -0.05718 3.09933 -2.09990 1.05661 3.13623 1.04008 -1.04892 1.01357 -1.08257 3.11161 -1.02396 -3.12010 1.07408 -3.12801 0.00328 -0.00172 3.12957 2.17075 -0.96080 -2.01851 1.13312 0.02017 -3.11139 -1.02802 3.09226 1.01383 3.13165 0.96874 -1.10969 1.12393 -1.03897 -3.11741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.001408 0.000440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.666607e-09 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 7 7 7 8 8 8 22 3 4 9 10 7 11 12 6 13 6 8 14 15 16 17 18 19 20 21 1.4686 0.9905 1.5535 1.5139 1.1079 1.1111 1.5437 1.1072 1.1091 1.3583 1.1033 1.5139 1.5475 1.1113 1.1099 1.1018 1.1054 1.1064 1.1067 1.1119 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 3 4 4 9 2 2 2 7 7 11 2 2 6 6 6 6 8 8 14 4 4 5 3 3 3 17 17 18 1 1 1 5 5 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 9 10 9 10 10 7 11 12 11 12 12 6 13 13 8 14 15 14 15 15 5 16 16 17 18 19 18 19 19 5 20 21 20 21 21 108.8614 112.7667 109.3707 108.1393 109.8694 109.8215 106.6761 112.5223 108.8871 109.1472 110.0392 109.5998 106.4567 125.3765 115.8896 118.7285 113.6871 110.0237 109.7856 106.9904 109.6379 106.4337 125.1135 118.891 115.993 111.4037 111.0043 111.0558 107.7643 107.8219 107.6227 113.5889 110.5224 104.4777 109.2923 110.442 108.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 4 4 4 9 9 9 10 10 10 3 3 9 9 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 8 8 14 14 15 15 6 6 6 14 14 14 15 15 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 20 21 7 11 12 7 11 12 7 11 12 6 13 6 13 6 13 17 18 19 17 18 19 17 18 19 5 16 5 16 4 16 4 16 4 16 1 20 21 1 20 21 1 20 -44.4438 78.8133 -164.8647 177.5067 -60.2216 55.6103 -59.9278 62.3438 178.1757 55.8746 178.1462 -66.0219 119.0026 -60.1365 -3.2831 177.5779 -120.3224 60.5385 179.7111 59.6102 -60.0801 58.0925 -62.0084 178.3013 -58.6495 -178.7504 61.5593 -179.2056 0.1911 -0.0888 179.3078 124.3314 -55.0809 -115.7015 64.8862 1.1129 -178.2995 -58.9057 177.1665 58.0877 179.4249 55.4971 -63.5818 64.3935 -59.5343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663687 0.000000 4.900831 1.528936 0.000000 3.532659 1.501005 2.500217 0.000000 2.408429 3.912070 4.837560 2.510131 0.000000 2.892251 2.508156 3.569990 1.341191 1.502843 0.000000 6.309310 2.520074 1.520855 3.850846 6.235341 4.863312 0.000000 1.421732 4.826938 5.469214 3.553196 1.524158 2.505103 6.865911 0.000000 4.883177 1.096702 2.160910 2.151423 4.141498 2.639208 2.747712 4.928311 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-0.10674 -0.25357 -0.08061 -0.09907 0.44110 0.07953 0.54870 -0.68710 -0.27373 -0.37876 0.19205 -0.39477 0.11173 -0.15335 -0.08241 0.22564 -0.34845 0.04101 -0.33029 0.35115 0.21824 -0.07449 0.33124 0.33363 0.07779 -0.06743 0.27560 -0.02090 0.32739 0.08239 0.05000 -0.09883 0.01500 -0.13126 -0.18280 -0.06364 -0.04684 -0.02547 -0.05902 -0.07199 0.03226 0.05933 0.12775 -1.13759 -1.27789 0.08753 0.55305 0.07750 -0.24945 -0.81527 -0.51703 0.15341 0.49509 -0.51877 0.18011 0.40332 0.02969 -0.26395 -0.23395 0.10898 0.12030 -0.04113 -0.11595 -0.19185 0.24974 -0.00797 -0.02375 -0.01998 0.02609 0.01644 0.00907 0.00540 -0.03848 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85955 0.94515 0.88736 1.29397 1.13373 1.03863 0.49083 0.38178 0.24676 1.17425 0.81420 0.72947 0.62342 0.88498 0.88872 0.91607 0.10004 0.13097 0.17613 1.17427 0.81429 0.72828 0.58248 0.87257 0.88641 0.91321 0.05681 0.14332 0.18535 1.17445 0.81406 0.75869 0.45776 0.91498 0.75852 0.91971 0.02050 0.24909 0.12484 1.17425 0.81417 0.73064 0.62421 0.88757 0.89911 0.90826 0.11967 0.16551 0.20119 1.17444 0.81411 0.75693 0.45524 0.90505 0.76731 0.92273 0.01141 0.22849 0.10940 1.17422 0.81434 0.72695 0.66937 0.88277 0.92311 0.91700 0.14160 0.22681 0.21858 1.17436 0.81429 0.74663 0.57666 0.89408 0.76485 0.95201 0.11755 0.06473 0.22238 0.51789 0.27743 0.51624 0.28800 0.51725 0.25785 0.51955 0.28299 0.52296 0.24778 0.51441 0.27922 0.51839 0.27200 0.52184 0.24420 0.51598 0.26497 0.51572 0.27126 0.51553 0.27595 0.52420 0.27708 0.52055 0.26354 0.50009 0.16729 0.4529 -1.3602 -1.1834 1.8589 -47.4468 -56.2839 -46.5372 -3.4909 -2.1439 -2.7385 2.6425 -6.1946 3.5521 -3.4909 -2.1439 -2.7385 30.6790 -4.3665 -0.7151 -5.7958 -9.8843 -7.0298 11.0244 2.3802 -4.3702 -6.4759 -1899.9339 -322.1292 -115.0370 -0.6008 4.6305 -8.3304 -7.1363 1.7792 -2.1318 -383.2309 -321.1526 -67.2748 -13.0630 -4.8055 13.6965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941653 0.000000 5.228967 1.553531 0.000000 3.817629 1.513950 2.554570 0.000000 2.523977 3.969793 4.923873 2.549997 0.000000 3.054905 2.553037 3.638089 1.358275 1.513928 0.000000 6.652320 2.575633 1.543748 3.926418 6.351822 4.966509 0.000000 1.468595 4.963606 5.660761 3.677929 1.547508 2.563040 7.085144 0.000000 5.098517 1.107901 2.186927 2.158621 4.191822 2.678377 2.818504 5.037246 0.000000 5.892049 1.111136 2.173223 2.160442 4.589192 3.264194 2.768207 5.776109 1.780051 0.000000 4.567296 2.180143 1.107227 2.798698 4.771622 3.579924 2.186441 5.211809 2.523718 3.085718 0.000000 5.387362 2.184890 1.109067 2.767697 5.077453 4.001784 2.182164 5.879607 3.098270 2.536866 1.775314 0.000000 4.018438 2.228919 2.892249 1.103327 2.772674 2.122002 4.317572 3.960695 3.124916 2.585719 3.222274 2.657613 0.000000 3.442834 4.575819 5.733050 3.238929 1.111345 2.163162 7.082451 2.152897 4.691635 5.030663 5.687721 5.927810 3.493630 0.000000 2.824746 4.185405 4.991350 2.671829 1.109919 2.159049 6.484830 2.186594 4.667796 4.696161 4.924324 4.898038 2.426966 1.779027 0.000000 3.400080 2.780232 3.906278 2.122518 2.228931 1.101831 5.031439 2.870361 2.441259 3.542314 3.755598 4.524355 3.097464 2.616321 3.125425 0.000000 7.092530 3.540526 2.202421 4.749069 7.100233 5.791050 1.105426 7.710356 3.830257 3.789944 2.534257 2.531918 5.016620 7.917178 7.164727 5.897374 0.000000 6.816890 2.838089 2.198115 4.258917 6.542464 5.080155 1.106401 7.187741 2.629947 3.121130 2.553719 3.108583 4.878499 7.208088 6.852932 4.901468 1.786728 0.000000 7.390690 2.842713 2.199006 4.236857 6.767239 5.385766 1.106717 7.685204 3.190806 2.579219 3.111662 2.546041 4.520554 7.397846 6.830445 5.515347 1.787640 1.786157 0.000000 2.130244 5.953109 6.661915 4.579630 2.183576 3.506500 8.120867 1.111876 6.084634 6.695762 6.237965 6.782318 4.695338 2.446051 2.513169 3.878999 8.732059 8.269106 8.685753 0.000000 2.046017 5.172944 5.941451 4.084214 2.192462 2.816746 7.246380 1.103974 5.005158 6.022796 5.439352 6.345794 4.610132 2.513794 3.105329 2.682207 7.910679 7.179183 7.889478 1.796377 0.000000 0.990496 4.800234 4.961468 3.611942 2.605873 3.149141 6.448269 2.019496 5.168572 5.688271 4.374806 4.921193 3.550769 3.624511 2.508557 3.762501 6.831696 6.771659 7.134422 2.516038 2.866851 0.000000 4.2550764 0.6874895 0.6229342 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2773 LenP2D= 9733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.610432107898 -349.680489708110 -0.070057600211 -349.843701620078 -0.163211911969 -349.849270229436 -0.005568609358 -349.851665210802 -0.002394981366 -349.851730612966 -0.000065402163 -349.851748670174 -0.000018057209 -349.851749877358 -0.000001207184 -349.851714254578 0.000035622779 -349.851714354625 -0.000000100047 -349.851714349996 0.000000004629 -349.851714356938 -0.000000006942 -349.851714357380 -0.000000000442 -349.851714357404 -0.000000000024 -349.851714357405 -0.000000000001 -349.851714357 15 3.485088601978e+02 -1.549235018501e+03 4.835789568276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18340991. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78167115e-01 -5.35135944e-01 -4.65597065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008608206 0.029607128 0.011063816 0.006164951 0.000681890 -0.005696256 -0.003861887 0.000852323 0.001355752 -0.008262257 -0.002958481 0.005884745 -0.001915300 -0.006801182 0.005499506 0.010816211 -0.003037574 -0.003575385 -0.004792129 0.003800605 -0.000774037 0.008683714 -0.012039481 0.001566929 0.001311192 -0.000649236 0.006480339 -0.007838933 -0.005860197 -0.002510884 0.005449355 0.003990197 0.001228286 0.001879440 0.000550716 -0.007474177 0.000346983 0.001124251 -0.009534363 0.006404747 -0.007555171 0.001730418 -0.000415752 -0.000912738 -0.007810532 -0.000505278 0.000143409 0.009041703 -0.005652133 0.005513404 -0.000684848 -0.001110211 -0.000680420 0.007256400 -0.004777545 -0.005707977 -0.001749470 0.012733827 -0.005950417 -0.001042858 -0.001989136 0.002491212 0.005208741 -0.004061651 0.003397740 -0.015463823 0.029607128 0.006767061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -349.859097970548 -349.859107744929 -0.000009774381 -349.859107066731 0.000000678198 -349.859108040908 -0.000000974176 -349.859108052416 -0.000000011508 -349.859108055169 -0.000000002753 -349.859108055274 -0.000000000105 -349.859108055270 0.000000000004 -349.859108055 8 3.479618961693e+02 -1.532471874116e+03 4.754857635431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18338848. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 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 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 -18.750308 -9.940869 -9.903349 -9.896278 -9.895272 -9.891504 -9.889224 -9.879435 -0.917134 -0.730504 -0.701786 -0.657478 -0.603900 -0.554738 -0.518800 -0.492923 -0.435958 -0.416004 -0.398712 -0.389320 -0.385065 -0.358303 -0.352845 -0.333594 -0.319032 -0.305355 -0.292944 -0.284338 -0.278948 -0.269979 -0.211503 -0.206991 -0.012657 0.048109 0.086023 0.098526 0.109380 0.120698 0.124162 0.125830 0.142758 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6PY 6PZ 9 H 1S 2S 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 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 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 H 1S|2S|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 1.13237 0.85949 0.94885 0.90024 1.28687 1.07311 1.07311 0.48771 0.37276 0.29883 1.17429 0.81423 0.72727 0.64147 0.87471 0.88106 0.90946 0.09712 0.13378 0.17588 1.17433 0.81431 0.72687 0.60063 0.86122 0.87777 0.90553 0.06037 0.14619 0.18051 1.17449 0.81410 0.75742 0.47546 0.90734 0.75277 0.91215 0.01888 0.25612 0.11742 1.17429 0.81422 0.72761 0.64433 0.87805 0.88972 0.90388 0.11281 0.17037 0.19986 1.17447 0.81414 0.75660 0.46953 0.89908 0.75981 0.91664 0.00744 0.23709 0.10494 1.17426 0.81437 0.72531 0.68383 0.87196 0.91684 0.91084 0.14281 0.22742 0.21966 1.17445 0.81430 0.74499 0.59977 0.89633 0.72889 0.94503 0.12872 0.05910 0.20596 0.51318 0.28475 0.51017 0.29839 0.51324 0.26922 0.51447 0.29229 0.51600 0.26665 0.50755 0.28429 0.51232 0.27777 0.51506 0.26099 0.51112 0.27105 0.51088 0.27726 0.51062 0.28217 0.51579 0.29067 0.51637 0.27336 0.49014 0.17802 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 O C C C C C C C H H H H H H H H H H H H H H -0.433334 -0.429265 -0.347730 -0.186138 -0.515155 -0.139723 -0.687316 -0.297533 0.202075 0.191440 0.217542 0.193238 0.217350 0.208156 0.209907 0.223949 0.217826 0.211853 0.207217 0.193545 0.210262 0.331833 0.00000 -8.85299469e-02 -6.26648293e-01 -4.70446867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2250 -1.5928 -1.1958 2.0044 -49.6124 -56.7192 -47.2991 -5.5018 -2.0876 -2.7587 1.5978 -5.5090 3.9112 -5.5018 -2.0876 -2.7587 15.1828 -6.0937 -0.2866 -9.9530 -18.8206 -5.7960 8.8469 1.4256 -5.5996 -6.6827 -2042.9562 -332.8459 -116.2509 -43.9733 3.0015 -23.2223 -11.3113 0.1178 -3.1997 -420.5926 -346.7872 -70.3415 -13.1830 -7.6829 9.1883 0 -349.8591081 5.495E-9 1.24E-5 1.1879312,-4.0957798,2.9078485,-4.0904694,-1.5520728,-2.0510182 C01 [X(C7H14O1)] -0.0885299 -0.6266483 -0.4704469 @ -0.000011247 0.000035042 0.000003459 -0.000017203 0.000003410 0.000001708 0.000010915 -0.000000460 0.000000883 0.000015762 0.000002060 -0.000006875 0.000037562 0.000020734 0.000001860 -0.000024722 0.000004351 0.000006246 -0.000003340 0.000001274 -0.000004913 -0.000003760 -0.000069914 0.000001695 -0.000001000 0.000000375 -0.000003904 -0.000000485 0.000002810 -0.000004140 0.000000624 0.000001877 -0.000002039 0.000001221 0.000001756 -0.000002444 -0.000001513 -0.000000839 0.000000826 -0.000008964 -0.000008975 0.000001872 -0.000002940 -0.000002207 0.000005276 0.000001486 -0.000002997 -0.000000115 0.000002885 0.000006703 -0.000002735 -0.000001622 0.000001762 -0.000003733 0.000000020 0.000006831 -0.000006035 0.000000688 0.000002507 0.000007485 0.000000846 0.000001156 0.000003304 0.000004786 -0.000007257 0.000002319 100.07430000000001 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000074363 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9056.inp" -scrdir="/scratch/" chk=000074363-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 000074363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000074 0.000013 0.008842 0.002719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.259939e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.1651004929 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941653 0.000000 5.228967 1.553532 0.000000 3.817628 1.513949 2.554571 0.000000 2.523977 3.969793 4.923874 2.549997 0.000000 3.054904 2.553037 3.638089 1.358275 1.513929 0.000000 6.652320 2.575634 1.543748 3.926418 6.351823 4.966509 0.000000 1.468595 4.963606 5.660761 3.677929 1.547508 2.563040 7.085145 0.000000 5.098517 1.107901 2.186927 2.158620 4.191823 2.678377 2.818505 5.037246 0.000000 5.892049 1.111136 2.173224 2.160441 4.589192 3.264194 2.768207 5.776109 1.780051 0.000000 4.567296 2.180144 1.107228 2.798698 4.771622 3.579924 2.186442 5.211809 2.523718 3.085719 0.000000 5.387362 2.184890 1.109066 2.767697 5.077453 4.001784 2.182164 5.879608 3.098270 2.536866 1.775314 0.000000 4.018438 2.228919 2.892249 1.103327 2.772675 2.122003 4.317572 3.960695 3.124916 2.585719 3.222274 2.657613 0.000000 3.442833 4.575819 5.733050 3.238929 1.111344 2.163162 7.082452 2.152897 4.691635 5.030663 5.687721 5.927810 3.493630 0.000000 2.824745 4.185405 4.991350 2.671829 1.109919 2.159049 6.484830 2.186594 4.667795 4.696161 4.924324 4.898038 2.426966 1.779027 0.000000 3.400079 2.780232 3.906278 2.122518 2.228931 1.101831 5.031439 2.870361 2.441259 3.542314 3.755597 4.524355 3.097464 2.616321 3.125425 0.000000 7.092530 3.540527 2.202421 4.749069 7.100234 5.791051 1.105426 7.710357 3.830257 3.789945 2.534257 2.531918 5.016620 7.917178 7.164728 5.897375 0.000000 6.816890 2.838089 2.198115 4.258917 6.542465 5.080155 1.106402 7.187742 2.629947 3.121130 2.553720 3.108583 4.878499 7.208089 6.852932 4.901468 1.786728 0.000000 7.390689 2.842713 2.199005 4.236857 6.767239 5.385766 1.106717 7.685205 3.190806 2.579219 3.111662 2.546041 4.520554 7.397846 6.830445 5.515347 1.787640 1.786158 0.000000 2.130243 5.953109 6.661915 4.579630 2.183576 3.506499 8.120866 1.111875 6.084633 6.695762 6.237965 6.782318 4.695338 2.446050 2.513169 3.878999 8.732060 8.269106 8.685753 0.000000 2.046017 5.172944 5.941451 4.084215 2.192463 2.816746 7.246381 1.103973 5.005158 6.022796 5.439352 6.345794 4.610132 2.513794 3.105329 2.682207 7.910679 7.179183 7.889478 1.796376 0.000000 0.990496 4.800233 4.961467 3.611942 2.605873 3.149140 6.448268 2.019496 5.168572 5.688271 4.374805 4.921193 3.550769 3.624511 2.508557 3.762501 6.831696 6.771659 7.134422 2.516038 2.866851 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:7,3,2,4,6,5,8,1/CRV:4.3,5.3/rA:22OCCC3CC3CCHHHHHHHHHHHHHH/rB:;s2;s2;;s4s5;s3;s1s5;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.2550767 0.6874895 0.6229342 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= 2926 NPrTT= 14406 LenC2= 2773 LenP2D= 9733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.637916965763 -349.699359129359 -0.061442163596 -349.849394389094 -0.150035259735 -349.856064377625 -0.006669988531 -349.859019726320 -0.002955348695 -349.859140781678 -0.000121055358 -349.859161101914 -0.000020320236 -349.859162485071 -0.000001383157 -349.859113652517 0.000048832554 -349.859113720042 -0.000000067525 -349.859113710570 0.000000009473 -349.859113723561 -0.000000012991 -349.859113724173 -0.000000000612 -349.859113724182 -0.000000000010 -349.859113724190 -0.000000000008 -349.859113724 15 3.479618704794e+02 -1.532471818190e+03 4.754857334937e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18339032. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18336775. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 1.17D+02 7.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.48D+01 1.56D+00. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 6.47D-02 2.52D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 8.21D-06 3.14D-04. 23 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 2.43D-10 2.28D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 1.68D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.030 -4.547 66.395 5.789 -0.918 70.087 150.947 -5.965 102.372 20.698 -1.495 122.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT410.900S Tue Jun 6 17:24:33 2017 -18.75031 -9.94087 -9.90335 -9.89628 -9.89527 -9.89150 -9.88922 -9.87944 -0.91713 -0.73050 -0.70179 -0.65748 -0.60390 -0.55474 -0.51880 -0.49292 -0.43596 -0.41600 -0.39871 -0.38932 -0.38507 -0.35830 -0.35285 -0.33359 -0.31903 -0.30535 -0.29294 -0.28434 -0.27895 -0.26998 -0.21150 -0.20699 -0.01266 0.04811 0.08602 0.09853 0.10938 0.12070 0.12416 0.12583 0.14276 0.14964 0.15403 0.16398 0.17272 0.18184 0.19063 0.19247 0.20131 0.20992 0.21480 0.23748 0.26450 0.27377 0.27596 0.28333 0.29369 0.30550 0.32361 0.32535 0.33686 0.34605 0.36537 0.37296 0.39182 0.39880 0.40880 0.43071 0.47282 0.47728 0.50319 0.51948 0.55345 0.60068 0.62980 0.68008 0.71569 0.77219 0.83920 0.85138 0.87569 0.91785 0.92955 0.97522 0.98213 1.00100 1.02592 1.04286 1.07173 1.08576 1.09957 1.11499 1.13446 1.15948 1.17578 1.25425 1.32604 1.37414 1.40395 1.62092 22.39929 22.50695 22.54441 22.62598 22.64477 22.66593 22.73298 41.48441 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 O C C C C C C C H H H H H H H H H H H H H H -0.433331 -0.429275 -0.347743 -0.186136 -0.515157 -0.139717 -0.687310 -0.297542 0.202078 0.191444 0.217546 0.193243 0.217348 0.208157 0.209909 0.223946 0.217825 0.211852 0.207218 0.193546 0.210264 0.331834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.101497 -0.035753 0.063046 0.031212 -0.097090 0.084229 -0.050415 0.106268 0.00000 -9.25808458e-02 -6.22130308e-01 -4.75613941e-01 1.07029578e+02 -4.54684741e+00 6.63954821e+01 5.78898441e+00 -9.17712721e-01 7.00866324e+01 -11.1436 -0.0006 -0.0004 0.0002 4.8658 10.8544 31.7144 58.7195 72.3915 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 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 31.4155 58.4754 72.2894 96.8719 146.0812 194.3670 234.3449 248.8148 302.2018 319.9475 376.9020 488.3226 512.7766 739.0297 779.9880 834.7219 869.0876 884.3286 910.2394 956.2308 975.5171 1017.3903 1044.4983 1054.6803 1091.6127 1095.5527 1111.3766 1175.6992 1218.6124 1224.1328 1257.4622 1278.1784 1290.0822 1298.7651 1316.4488 1336.8237 1351.4864 1379.5193 1386.5348 1447.3133 1459.0040 1472.8353 1477.7041 1477.9485 1484.8647 1689.1417 2942.0412 2952.6486 2959.4739 2971.5816 2975.4373 3004.5065 3011.0188 3035.2550 3058.1742 3063.3080 3070.2271 3072.4452 3079.4537 3563.7625 2.7638 2.3582 2.2807 2.6437 1.7757 2.1583 1.1159 1.3519 2.9309 2.8183 2.6945 2.5687 2.2647 1.1051 1.6584 1.9307 1.7622 1.7397 1.5904 1.9080 1.1742 1.9791 2.7978 2.4675 1.3517 1.9564 2.1142 1.7900 1.1751 1.3477 1.2896 1.1428 1.3124 1.2083 1.2492 1.4475 1.4577 1.2348 1.2136 1.0947 1.0855 1.0604 1.0573 1.0676 1.0765 6.5860 1.0632 1.0617 1.0654 1.0361 1.0615 1.0990 1.0948 1.1006 1.0932 1.0954 1.1010 1.0992 1.0893 1.0661 0.0016 0.0048 0.0070 0.0146 0.0223 0.0480 0.0361 0.0493 0.1577 0.1700 0.2255 0.3609 0.3508 0.3556 0.5945 0.7926 0.7842 0.8016 0.7764 1.0279 0.6584 1.2069 1.7984 1.6171 0.9490 1.3835 1.5386 1.4578 1.0282 1.1899 1.2014 1.1000 1.2869 1.2009 1.2756 1.5242 1.5687 1.3845 1.3746 1.3511 1.3615 1.3552 1.3603 1.3740 1.3985 11.0714 5.4221 5.4534 5.4979 5.3904 5.5368 5.8453 5.8481 5.9743 6.0236 6.0560 6.1150 6.1134 6.0861 7.9775 1.8455 0.7112 2.5908 0.2509 27.6300 11.2604 4.6012 147.6026 10.4606 1.9395 0.4709 10.1702 1.4600 7.9515 0.7910 8.2030 9.8497 2.8329 2.9318 59.7243 23.4897 39.8995 13.4238 7.3318 31.2137 5.1366 1.0351 2.0197 0.9731 1.2408 1.6138 0.1478 1.6357 1.1787 7.6719 2.5958 3.4705 17.8127 10.7014 14.9257 3.3914 2.9732 3.9944 11.4442 15.4849 0.2407 24.7417 31.7414 128.7225 50.0128 30.0631 22.6765 3.7637 11.7879 18.0207 28.7301 81.5691 49.3670 68.3860 4.0490 8 6 6 6 6 6 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