Gaussian 09 GINC-KIMIK2107 CBGUSER 000114129 EM64L-G09RevD.01 22-Aug-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7296.inp" -scrdir="/scratch/" chk=000114129.chk nprocshared=8 mem=21GB #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 000114129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 8 10 8 4 5 6 7 8 11 12 13 14 15 16 17 18 9 19 20 21 22 23 24 1.3639 1.431 1.2243 1.5481 1.5426 1.5435 1.5227 1.5141 1.098 1.0988 1.0953 1.0962 1.0965 1.0963 1.0966 1.0966 1.3388 1.0899 1.0851 1.0831 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 3 3 9 1 1 2 7 7 20 1 1 1 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 2 4 4 20 21 21 22 23 24 23 24 24 115.4871 110.0019 107.9775 109.7559 107.6423 114.0054 107.2338 114.0945 110.9966 110.8414 108.7638 106.5346 105.1331 112.018 110.9734 111.3866 107.446 107.5588 107.2267 111.1053 111.616 111.3448 107.4422 107.5923 107.5345 127.6909 115.677 116.6321 126.0599 110.0062 123.9304 120.0159 122.6494 117.3346 110.2665 108.1119 110.2182 108.7344 110.7239 108.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 11 11 12 12 3 3 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 8 8 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 4 22 23 24 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 19 9 19 9 19 1 2 1 2 1 2 20 21 20 21 0.0072 -179.3265 -61.1946 -179.9453 61.3514 -68.8947 54.4081 170.8515 173.8988 -62.7985 53.6449 57.3154 -179.3818 -62.9384 65.185 -54.9047 -174.2941 -177.4 62.5103 -56.8791 -58.5862 -178.6759 61.9347 60.2461 -59.6576 -179.8421 -58.4755 -178.3792 61.4363 178.4574 58.5536 -61.6308 -123.9181 56.1797 -0.0142 -179.9164 119.0317 -60.8705 93.1124 -86.2384 -31.3919 149.2573 -144.2507 36.3985 -179.9762 0.0361 -0.0748 179.9375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3792 LenP2D= 13421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.37D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00220 0.00257 0.00283 0.00480 0.01222 0.01477 0.02164 0.02847 0.02930 0.04025 0.04178 0.04791 0.05055 0.05284 0.05350 0.05437 0.05522 0.05559 0.06260 0.08914 0.10313 0.10738 0.12844 0.14819 0.15137 0.15568 0.15790 0.15940 0.15996 0.16000 0.16000 0.16008 0.16016 0.16053 0.16135 0.16291 0.17134 0.21798 0.22474 0.22772 0.24832 0.26209 0.27754 0.28358 0.28688 0.30292 0.31306 0.33859 0.33960 0.34064 0.34084 0.34097 0.34156 0.34246 0.34317 0.34342 0.34447 0.34730 0.35110 0.35525 0.36003 0.41601 0.50045 0.59343 0.87694 RFO step: Lambda=-9.51143650D-09. 1 2 3 0.00179436 0.00000137 0.00000000 0.00000093 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65060 2.80362 2.36666 2.98453 2.92217 2.94793 2.88751 2.86695 2.08731 2.08739 2.08427 2.08903 2.08862 2.09124 2.08999 2.08711 2.56158 2.08243 2.07085 2.07066 2.08453 2.07691 2.08424 2.01354 1.93139 1.86030 1.90021 1.90733 1.97411 1.88655 1.99707 1.89119 1.89767 1.91317 1.86186 1.90101 1.95019 1.92305 1.93039 1.87860 1.89797 1.88156 1.93343 1.94303 1.92407 1.88745 1.89045 1.88372 2.21847 1.99583 2.06886 2.13628 1.94691 2.19999 2.11212 2.13654 2.03449 1.92356 1.82918 1.92502 1.94020 1.90246 1.94282 0.02018 -3.11952 -1.08149 3.11277 1.01998 -1.26268 0.87758 2.94133 2.94842 -1.19451 0.86924 0.91728 3.05754 -1.16189 1.06476 -1.02278 -3.10136 3.10810 1.02055 -1.05803 -1.07264 3.12300 1.04442 1.00085 -1.10011 3.09308 -1.08690 3.09533 1.00533 3.04109 0.94014 -1.14987 -2.26058 0.88842 -0.10589 3.04311 2.00835 -1.12584 1.47096 -1.66865 -0.65732 2.48625 -2.71301 0.43057 -3.12796 0.02270 0.00594 -3.12658 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00007 -0.00004 0.00004 0.00006 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00009 0.00017 -0.00021 -0.00020 -0.00021 -0.00112 -0.00106 -0.00111 -0.00108 -0.00102 -0.00107 -0.00111 -0.00106 -0.00111 -0.00057 -0.00054 -0.00050 -0.00059 -0.00055 -0.00052 -0.00052 -0.00048 -0.00045 -0.00021 -0.00021 -0.00022 -0.00020 -0.00020 -0.00021 -0.00026 -0.00026 -0.00027 0.00090 0.00063 0.00088 0.00061 0.00090 0.00063 -0.00162 -0.00154 -0.00163 -0.00154 -0.00161 -0.00152 -0.00023 -0.00020 0.00005 0.00008 0.00005 0.00003 -0.00002 0.00005 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00002 -0.00004 -0.00009 0.00034 0.00035 0.00040 -0.00003 0.00000 -0.00001 -0.00006 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 0.00020 0.00020 0.00018 0.00018 0.00021 0.00021 -0.00012 -0.00018 -0.00013 -0.00018 -0.00013 -0.00019 -0.00006 -0.00005 -0.00006 -0.00004 0.00004 0.00004 -0.00004 0.00011 -0.00002 -0.00005 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00009 -0.00001 0.00004 0.00006 0.00003 -0.00005 0.00001 0.00008 -0.00004 -0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00006 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00005 0.00009 0.00014 0.00015 0.00019 -0.00115 -0.00106 -0.00113 -0.00114 -0.00105 -0.00112 -0.00116 -0.00108 -0.00114 -0.00064 -0.00059 -0.00055 -0.00065 -0.00059 -0.00055 -0.00055 -0.00050 -0.00046 -0.00023 -0.00023 -0.00025 -0.00023 -0.00023 -0.00025 -0.00031 -0.00031 -0.00033 0.00110 0.00083 0.00106 0.00079 0.00111 0.00084 -0.00174 -0.00171 -0.00176 -0.00173 -0.00174 -0.00171 -0.00029 -0.00024 -0.00001 0.00004 2.65064 2.80367 2.36662 2.98464 2.92215 2.94788 2.88750 2.86694 2.08733 2.08738 2.08425 2.08903 2.08863 2.09124 2.08999 2.08712 2.56160 2.08243 2.07085 2.07065 2.08452 2.07691 2.08424 2.01350 1.93139 1.86030 1.90011 1.90732 1.97414 1.88660 1.99710 1.89114 1.89768 1.91325 1.86183 1.90097 1.95021 1.92302 1.93039 1.87856 1.89802 1.88155 1.93343 1.94305 1.92410 1.88744 1.89042 1.88371 2.21849 1.99582 2.06886 2.13628 1.94693 2.19998 2.11212 2.13653 2.03450 1.92357 1.82916 1.92500 1.94019 1.90251 1.94281 0.02024 -3.11943 -1.08135 3.11292 1.02016 -1.26382 0.87652 2.94020 2.94728 -1.19556 0.86813 0.91612 3.05646 -1.16303 1.06412 -1.02337 -3.10191 3.10745 1.01996 -1.05858 -1.07320 3.12250 1.04396 1.00061 -1.10033 3.09283 -1.08714 3.09510 1.00508 3.04078 0.93983 -1.15019 -2.25948 0.88925 -0.10483 3.04390 2.00946 -1.12499 1.46922 -1.67036 -0.65908 2.48452 -2.71475 0.42886 -3.12825 0.02246 0.00594 -3.12654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.006914 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.092676e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 8 10 8 4 5 6 7 8 11 12 13 14 15 16 17 18 9 19 20 21 22 23 24 1.4026 1.4836 1.2524 1.5793 1.5463 1.56 1.528 1.5171 1.1046 1.1046 1.1029 1.1055 1.1052 1.1066 1.106 1.1045 1.3555 1.102 1.0958 1.0957 1.1031 1.0991 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 6 3 3 3 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 3 3 9 1 1 2 7 7 20 1 1 1 22 22 23 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 2 4 4 20 21 21 22 23 24 23 24 24 115.3671 110.6603 106.5873 108.8738 109.2819 113.1079 108.0911 114.4236 108.3571 108.7287 109.6166 106.6769 108.9198 111.7375 110.1827 110.6032 107.6359 108.7455 107.8056 110.7771 111.3273 110.241 108.143 108.3151 107.9292 127.1091 114.3527 118.5369 122.4001 111.5495 126.0504 121.0156 122.4149 116.5676 110.212 104.8041 110.2956 111.1651 109.0029 111.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 11 11 12 12 3 3 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 8 8 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 4 22 23 24 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 19 9 19 9 19 1 2 1 2 1 2 20 21 20 1.1563 -178.7351 -61.9646 178.3485 58.4403 -72.346 50.2816 168.5259 168.9322 -68.4402 49.8041 52.5565 175.1841 -66.5717 61.0065 -58.601 -177.695 178.0808 58.4733 -60.6207 -61.4578 178.9347 59.8406 57.3442 -63.0314 177.2202 -62.275 177.3494 57.601 174.2415 53.8659 -65.8825 -129.5219 50.9028 -6.0673 174.3573 115.0697 -64.5057 84.2799 -95.6067 -37.6618 142.4516 -155.4438 24.6696 -179.219 1.3006 0.3406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307608 0.000000 3.265431 3.293452 0.000000 2.359214 2.420900 1.548143 0.000000 3.205871 4.044946 1.542586 2.531809 0.000000 4.576781 4.595743 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85932 0.95136 0.86724 1.06885 1.21596 1.16645 0.22283 0.40659 0.33946 1.13249 0.85918 0.97579 0.84062 1.23003 1.06066 1.10622 0.40689 0.23562 0.36390 1.17437 0.81401 0.73305 0.48428 0.84369 0.87043 0.86556 0.01188 0.01028 -0.05611 1.17424 0.81408 0.72668 0.67248 0.86093 0.91359 0.92097 0.08024 0.19472 0.18439 1.17422 0.81425 0.72440 0.70717 0.93037 0.92182 0.87022 0.21811 0.24668 0.14165 1.17425 0.81424 0.72708 0.69560 0.88886 0.90486 0.92039 0.17525 0.19935 0.22792 1.17448 0.81402 0.76131 0.44535 0.74693 0.89547 0.94055 0.22324 -0.01778 0.07754 1.17458 0.81387 0.80716 0.22990 0.85630 0.84680 0.76168 0.07499 0.07851 0.12096 1.17440 0.81423 0.75262 0.59007 0.76462 0.93204 0.93871 0.28683 0.17416 0.17642 1.17427 0.81435 0.75065 0.65649 0.78209 0.92593 0.96231 0.09961 0.16480 0.19565 0.51268 0.25447 0.51216 0.25966 0.51512 0.25279 0.51415 0.26926 0.51410 0.26900 0.51493 0.26895 0.51532 0.26824 0.51326 0.25426 0.51985 0.26225 0.51739 0.26837 0.52007 0.25115 0.51416 0.24583 0.51639 0.24883 0.51415 0.24483 0.2326 1.5854 -1.1026 1.9451 -56.2545 -63.5332 -60.5048 1.1136 -4.5729 3.5605 3.8430 -3.4357 -0.4073 1.1136 -4.5729 3.5605 50.0284 -5.3299 6.9029 -4.8441 1.0515 -7.2863 2.0158 -0.6720 -0.1462 6.2408 -1255.7907 -474.1162 -351.4041 5.2228 -19.3216 27.0387 -4.2859 2.4529 0.4616 -320.4906 -271.3871 -145.7984 -1.2305 -2.3850 12.2761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327740 0.000000 3.256834 3.439378 0.000000 2.415011 2.471120 1.579345 0.000000 3.202908 4.251195 1.546347 2.570774 0.000000 4.628524 4.680202 1.559976 2.516851 2.533348 0.000000 3.853468 3.299369 1.528003 2.527928 2.565273 2.499740 0.000000 1.402637 1.252384 2.603351 1.517122 3.219350 3.902559 2.977432 0.000000 4.407026 4.014156 2.582940 3.690392 2.975278 3.568793 1.355531 3.806195 0.000000 1.483613 2.724165 4.571848 3.782481 4.440950 6.023968 4.851295 2.439579 5.140943 0.000000 2.531904 3.266313 2.193898 1.104557 2.714542 2.794874 3.474761 2.155663 4.576527 3.982184 0.000000 3.294246 2.609292 2.198813 1.104601 3.507574 2.640466 2.806906 2.117460 4.110827 4.525665 1.797611 0.000000 2.587235 3.910514 2.207031 2.841868 1.102946 3.511971 2.859091 2.933128 2.992776 3.598337 3.051467 3.880586 0.000000 3.388381 4.781506 2.189249 2.799617 1.105468 2.759463 3.515061 3.605576 4.068121 4.713260 2.485437 3.744720 1.782511 0.000000 4.229369 5.140807 2.194449 3.538638 1.105249 2.783575 2.830290 4.215824 2.887533 5.360061 3.739547 4.356677 1.794873 1.786301 0.000000 4.755202 5.143552 2.209738 2.729072 2.804103 1.106637 3.472913 4.210319 4.538833 6.223809 2.553227 2.907613 3.812516 2.572439 3.170914 0.000000 5.122026 4.687513 2.216229 2.785861 3.508709 1.105975 2.709944 4.142296 3.904317 6.466506 3.224418 2.448329 4.383388 3.793571 3.791316 1.791662 0.000000 5.395470 5.516792 2.201249 3.496333 2.756666 1.104452 2.791644 4.766505 3.523861 6.741932 3.783473 3.691571 3.790032 3.074054 2.547621 1.792375 1.787469 0.000000 4.335411 3.178408 2.222116 2.750534 3.546416 2.830270 1.101976 3.180521 2.116372 5.270859 3.794448 2.590231 3.855420 4.387086 3.874302 3.819501 2.587041 3.253248 0.000000 5.197044 4.430608 3.568341 4.538960 4.070505 4.435414 2.137561 4.503818 1.095847 5.743817 5.508666 4.798573 4.021849 5.163201 3.933961 5.468861 4.578028 4.343320 2.446808 0.000000 4.437017 4.576261 2.879900 4.093110 2.664579 3.915805 2.151864 4.172700 1.095744 5.125036 4.804440 4.731976 2.534296 3.750116 2.351399 4.753395 4.498707 3.733589 3.111482 1.864304 0.000000 2.132779 2.722994 5.201853 4.145865 5.295653 6.569769 5.463672 2.742978 5.889985 1.103086 4.322364 4.684409 4.560074 5.510299 6.273160 6.730535 6.873811 7.391802 5.694571 6.417556 6.018849 0.000000 2.059682 3.790577 5.147362 4.473474 4.702045 6.571542 5.578577 3.320015 5.771693 1.099051 4.469213 5.330879 3.781555 4.823723 5.570801 6.662741 7.144409 7.227401 6.132462 6.441570 5.563854 1.816635 0.000000 2.133713 2.690675 4.654252 4.118066 4.565486 6.185441 4.592389 2.718558 4.642512 1.102932 4.558306 4.816176 3.647971 5.067902 5.347917 6.564469 6.593176 6.801592 5.004718 5.089627 4.638658 1.795986 1.818139 0.000000 1.9032630 0.8391576 0.7980906 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3791 LenP2D= 13374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.781721310228 -462.781200703867 0.000520606361 -462.958432330822 -0.177231626954 -462.832527479056 0.125904851765 -463.037343945375 -0.204816466319 -463.062214202418 -0.024870257043 -463.062576174872 -0.000361972454 -463.062695091016 -0.000118916144 -463.062711734891 -0.000016643875 -463.062716340452 -0.000004605561 -463.062716064603 0.000000275850 -463.062716563245 -0.000000498643 -463.062716568288 -0.000000005043 -463.062716598614 -0.000000030326 -463.062716599773 -0.000000001159 -463.062716599805 -0.000000000032 -463.062716599837 -0.000000000032 -463.062716600 17 4.612822220670e+02 -2.198925449817e+03 7.153045777941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.14936320e-02 6.23746169e-01 -4.33810874e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000645195 0.018468075 -0.010356030 0.017495699 -0.036449329 0.012841610 -0.007215421 0.000880081 -0.006005515 0.007622290 0.005682718 0.009880891 0.000878252 -0.004968929 -0.001423400 -0.002763836 0.002808790 0.004006381 0.003485942 0.009107141 0.004317455 -0.034778062 0.027619870 0.004401707 -0.001796512 -0.006670984 -0.007245541 0.021144549 -0.007717510 -0.010515681 -0.001602437 0.004737785 -0.005651593 -0.004202579 -0.004894234 0.004007429 0.004921020 -0.002641325 -0.002263555 0.001838137 0.005306310 0.001352340 -0.005698092 -0.001951254 -0.001771754 0.001931379 0.006753473 -0.000711211 -0.001094332 -0.001818548 0.006278829 -0.003426986 -0.002318785 -0.003372594 0.000188294 0.001591685 0.008962784 -0.001853201 -0.007292255 -0.000050422 0.001453902 0.000726677 -0.008578282 0.003875350 -0.004891085 0.004587922 -0.000797573 0.005689637 -0.003053077 0.001039412 -0.007758003 0.000361305 0.036449329 0.009229090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.069864830915 -463.070126441182 -0.000261610268 -463.070125248815 0.000001192367 -463.070127596656 -0.000002347841 -463.070155136515 -0.000027539859 -463.070153941262 0.000001195252 -463.070155402314 -0.000001461052 -463.070155401714 0.000000000599 -463.070155425571 -0.000000023856 -463.070155426797 -0.000000001226 -463.070155426822 -0.000000000025 -463.070155426832 -0.000000000010 -463.070155427 12 4.607268643502e+02 -2.185153028123e+03 7.088097757910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.804027 -18.755529 -10.023487 -9.947599 -9.929448 -9.911753 -9.901051 -9.889441 -9.888406 -9.880999 -1.002577 -0.924553 -0.759306 -0.684620 -0.661834 -0.629066 -0.618134 -0.546672 -0.506076 -0.472525 -0.444076 -0.426609 -0.416832 -0.402891 -0.397748 -0.388916 -0.371468 -0.355276 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15.956548 15.956516 15.956197 2.489392 2.826350 1.376492 1.580277 1.545203 1.510858 1.352342 1.409816 1.791621 1.355508 1.230010 1.198210 1.389912 1.318364 1.452833 1.143583 1.430682 1.222032 1.431809 1.119274 1.175029 1.134353 1.669952 1.817021 1.372736 1.268111 2.288800 1.580410 1.992278 2.270997 1.355653 1.899606 1.246380 1.135707 1.150652 1.157440 1.125453 1.246586 1.402669 1.197380 1.235120 1.118379 1.137736 1.269333 1.250447 1.380214 1.090542 1.755116 1.019113 1.427955 1.264699 1.301709 1.370766 1.382869 1.546067 1.486694 1.353274 1.423727 1.488721 1.777170 1.969018 1.394309 1.616366 2.273723 1.688057 2.180932 1.908184 2.260470 1.765849 1.971987 1.661764 2.120249 2.341532 2.226328 2.283855 2.165183 2.100931 2.175393 2.478641 2.473850 2.546753 2.664597 2.697026 2.801355 2.887287 2.894755 2.902355 3.076973 3.024433 3.052756 2.786334 2.753811 2.589307 2.591929 2.735574 2.663749 2.693307 2.630157 2.654007 2.655635 2.783308 2.782826 2.702838 2.762586 2.839760 3.134573 5.079668 5.350376 57.406502 57.396314 57.390677 57.402003 57.398105 57.396981 57.383250 57.395854 105.849181 105.842141 4.607268643502D+02 PT1037.099S 2017-08-22T10:03:58.000+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 O O C C C C C C C C H H H H H H H H H H H H H H -0.230390 -0.211388 0.248551 -0.542314 -0.748902 -0.727796 -0.061118 0.235246 -0.604111 -0.526158 0.232848 0.228183 0.232090 0.216584 0.216896 0.216120 0.216440 0.232477 0.217905 0.214239 0.228786 0.240006 0.234779 0.241027 0.00000 -9.91175 -9.90105 -9.88944 -9.88841 -9.88100 -1.00258 -0.92455 -0.75931 -0.68462 -0.66183 -0.62907 -0.61813 -0.54667 -0.50608 -0.47253 -0.44408 -0.42661 -0.41683 -0.40289 -0.39775 -0.38892 -0.37147 -0.35528 -0.34223 -0.33660 -0.33511 -0.32686 -0.31049 -0.29164 -0.28855 -0.28355 -0.25360 -0.22623 -0.21916 -0.04478 -0.02079 0.04356 0.08948 0.09354 0.10487 0.11606 0.12044 0.12844 0.13854 0.14061 0.15595 0.16442 0.17095 0.17250 0.17986 0.18616 0.19079 0.19709 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80403 -18.75553 -10.02349 -9.94760 -9.92945 -9.91175 -9.90105 -9.88944 -9.88841 -9.88100 -1.00258 -0.92455 -0.75931 -0.68462 -0.66183 -0.62907 -0.61813 -0.54667 -0.50608 -0.47253 -0.44408 -0.42661 -0.41683 -0.40289 -0.39775 -0.38892 -0.37147 -0.35528 -0.34223 -0.33660 -0.33511 -0.32686 -0.31049 -0.29164 -0.28855 -0.28355 -0.25360 -0.22623 -0.21916 -0.04478 -0.02079 0.04356 0.08948 0.09354 0.10487 0.11606 0.12044 0.12844 0.13854 0.14061 0.15595 0.16442 0.17095 0.17250 0.17986 0.18616 0.19079 0.19709 0.20285 0.21681 0.22507 0.23151 0.24335 0.24887 0.26802 0.27187 0.28253 0.29799 0.30714 0.32025 0.33779 0.34851 0.36592 0.37532 0.38574 0.38765 0.40879 0.42243 0.44531 0.45187 0.48144 0.49713 0.51818 0.52229 0.54087 0.55020 0.59928 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85925 0.95423 0.89063 1.06071 1.20522 1.14206 0.26229 0.42464 0.33651 1.13254 0.85915 0.97708 0.85460 1.20959 1.04129 1.12412 0.40279 0.27187 0.36378 1.17442 0.81401 0.73170 0.50154 0.83046 0.86513 0.86122 0.02346 0.01442 -0.04920 1.17428 0.81410 0.72629 0.68017 0.84920 0.90751 0.91986 0.07358 0.19227 0.17699 1.17424 0.81427 0.72321 0.71388 0.92963 0.91583 0.86508 0.22128 0.23925 0.13963 1.17428 0.81426 0.72607 0.70372 0.88018 0.90135 0.91410 0.17007 0.19907 0.22636 1.17450 0.81404 0.76040 0.46618 0.73905 0.89166 0.93613 0.22881 -0.01923 0.07614 1.17469 0.81386 0.80848 0.26479 0.84529 0.81710 0.75648 0.06946 0.09319 0.10462 1.17443 0.81426 0.75155 0.60630 0.75466 0.92872 0.93154 0.29041 0.17925 0.16150 1.17437 0.81433 0.75150 0.66976 0.76225 0.90972 0.95730 0.10363 0.16219 0.19928 0.50869 0.26329 0.50897 0.26216 0.50991 0.24603 0.51092 0.28140 0.51077 0.27995 0.51070 0.27678 0.51133 0.27294 0.51000 0.26106 0.51449 0.26532 0.51252 0.27623 0.51436 0.26290 0.50990 0.24880 0.51340 0.25650 0.50957 0.24653 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.267974 -0.236806 0.232831 -0.514257 -0.736298 -0.709475 -0.067670 0.252035 -0.592648 -0.504320 0.228013 0.228871 0.244053 0.207677 0.209282 0.212517 0.215737 0.228938 0.220193 0.211244 0.222748 0.241299 0.230102 0.243906 0.00000 -5.35878145e-02 5.30986582e-01 -5.07051753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1362 1.3496 -1.2888 1.8711 -57.0765 -62.2242 -61.8940 0.3445 -5.1562 4.0012 3.3217 -1.8260 -1.4958 0.3445 -5.1562 4.0012 46.8656 -9.5461 2.0863 -3.7220 -1.3187 -10.5346 -1.6546 -0.9400 -0.1196 6.6316 -1272.8161 -458.9459 -389.5776 13.8254 -30.4743 38.0808 -9.8807 -13.1339 -4.8183 -321.2668 -283.2149 -151.8862 2.3466 -3.5288 20.2803 0 -463.0701554 5.997E-9 1.232E-5 2.4696234,-1.3575563,-1.112067,0.2560989,-3.8335218,2.9748002 C01 [X(C8H14O2)] -0.0535878 0.5309866 -0.5070518 @ -0.000004668 0.000006617 -0.000026931 -0.000014227 0.000034456 -0.000016897 -0.000019681 0.000002277 -0.000012846 0.000020567 0.000003432 0.000001396 0.000005727 -0.000002151 0.000006255 0.000016375 -0.000002189 -0.000010431 -0.000004231 0.000012209 0.000008033 0.000001275 -0.000046864 0.000056197 -0.000003956 -0.000008460 -0.000008479 0.000014311 -0.000014033 0.000015884 -0.000004087 0.000005711 0.000000953 -0.000007475 0.000002590 -0.000001186 0.000003172 0.000006273 -0.000001113 0.000005321 -0.000003522 -0.000005038 0.000001002 -0.000000591 -0.000005848 -0.000001402 0.000003375 -0.000004927 -0.000004996 0.000004278 -0.000002965 -0.000002528 0.000004514 -0.000006396 -0.000002652 0.000002738 -0.000002152 0.000001272 0.000000101 0.000001051 0.000001892 -0.000001870 0.000000116 -0.000000831 -0.000002757 0.000006205 0.000004059 -0.000003629 0.000006363 -0.000004238 -0.000002504 0.000002756 128.08440000000002 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000114129 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19955.inp" -scrdir="/scratch/" chk=000114129-Freq.chk nprocshared=8 mem=21GB #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 000114129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000046 0.124075 0.035290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.639732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.5462249411 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327740 0.000000 3.256834 3.439378 0.000000 2.415011 2.471120 1.579346 0.000000 3.202908 4.251194 1.546347 2.570774 0.000000 4.628524 4.680202 1.559977 2.516851 2.533349 0.000000 3.853468 3.299368 1.528002 2.527927 2.565273 2.499741 0.000000 1.402638 1.252384 2.603351 1.517121 3.219350 3.902559 2.977431 0.000000 4.407026 4.014156 2.582940 3.690392 2.975278 3.568794 1.355532 3.806195 0.000000 1.483612 2.724165 4.571848 3.782480 4.440950 6.023968 4.851295 2.439579 5.140943 0.000000 2.531904 3.266314 2.193898 1.104557 2.714543 2.794874 3.474761 2.155663 4.576527 3.982183 0.000000 3.294246 2.609293 2.198813 1.104602 3.507574 2.640466 2.806905 2.117459 4.110827 4.525665 1.797612 0.000000 2.587235 3.910514 2.207031 2.841867 1.102945 3.511971 2.859090 2.933128 2.992776 3.598337 3.051467 3.880586 0.000000 3.388381 4.781505 2.189249 2.799617 1.105468 2.759463 3.515061 3.605575 4.068121 4.713260 2.485437 3.744719 1.782511 0.000000 4.229368 5.140806 2.194449 3.538638 1.105248 2.783575 2.830290 4.215823 2.887532 5.360060 3.739547 4.356676 1.794873 1.786301 0.000000 4.755202 5.143551 2.209738 2.729072 2.804103 1.106636 3.472912 4.210318 4.538832 6.223808 2.553227 2.907613 3.812515 2.572439 3.170914 0.000000 5.122026 4.687513 2.216229 2.785862 3.508710 1.105975 2.709945 4.142296 3.904318 6.466506 3.224419 2.448328 4.383389 3.793571 3.791316 1.791662 0.000000 5.395470 5.516792 2.201249 3.496334 2.756666 1.104452 2.791644 4.766505 3.523861 6.741932 3.783473 3.691571 3.790032 3.074054 2.547621 1.792375 1.787470 0.000000 4.335412 3.178407 2.222116 2.750535 3.546417 2.830271 1.101977 3.180520 2.116373 5.270859 3.794448 2.590230 3.855420 4.387086 3.874302 3.819501 2.587041 3.253249 0.000000 5.197045 4.430608 3.568341 4.538960 4.070505 4.435414 2.137562 4.503818 1.095846 5.743817 5.508666 4.798573 4.021848 5.163201 3.933961 5.468861 4.578028 4.343320 2.446808 0.000000 4.437018 4.576260 2.879900 4.093110 2.664579 3.915806 2.151864 4.172700 1.095744 5.125036 4.804440 4.731976 2.534296 3.750116 2.351399 4.753395 4.498708 3.733589 3.111483 1.864304 0.000000 2.132779 2.722994 5.201853 4.145865 5.295653 6.569769 5.463672 2.742978 5.889986 1.103086 4.322364 4.684409 4.560075 5.510299 6.273160 6.730534 6.873812 7.391802 5.694571 6.417557 6.018849 0.000000 2.059681 3.790576 5.147361 4.473473 4.702044 6.571542 5.578576 3.320015 5.771693 1.099051 4.469212 5.330878 3.781555 4.823723 5.570801 6.662740 7.144409 7.227401 6.132462 6.441570 5.563854 1.816635 0.000000 2.133713 2.690675 4.654252 4.118066 4.565486 6.185441 4.592389 2.718559 4.642512 1.102933 4.558306 4.816176 3.647971 5.067903 5.347917 6.564469 6.593176 6.801592 5.004718 5.089627 4.638658 1.795986 1.818140 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,5,6,10,7,4,8,3,2,1/E:(2,3)/CRV:1.3,5.3,7.3,9.1/rA:24OO1CCCCC3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s7;s1;s4;s4;s5;s5;s5;s6;s6;s6;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9032629 0.8391576 0.7980906 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= 3916 NPrTT= 19558 LenC2= 3791 LenP2D= 13374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.799624005320 -462.773888062688 0.025735942632 -462.948213870056 -0.174325807368 -462.864058841215 0.084155028842 -463.046385396120 -0.182326554906 -463.069829191975 -0.023443795854 -463.070047689059 -0.000218497084 -463.070171189469 -0.000123500410 -463.070198634989 -0.000027445520 -463.070199620473 -0.000000985484 -463.070170673493 0.000028946980 -463.070170856083 -0.000000182590 -463.070170848362 0.000000007722 -463.070170867811 -0.000000019449 -463.070170869257 -0.000000001446 -463.070170869387 -0.000000000131 -463.070170869417 -0.000000000030 -463.070170869423 -0.000000000006 -463.070170869 18 4.607268097904e+02 -2.185152870884e+03 7.088096652829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35173266. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.16D+02 5.29D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 4.23D+01 1.77D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 9.98D-02 4.18D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.56D-05 7.02D-04. 31 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 1.82D-09 3.78D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 6.68D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 322 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.324 2.099 93.127 2.676 2.492 86.524 129.130 4.029 163.326 1.353 0.734 160.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.800S 2017-08-22T10:05:18.000+02:00 -18.80403 -18.75552 -10.02349 -9.94760 -9.92945 -9.91175 -9.90107 -9.88944 -9.88842 -9.88100 -1.00258 -0.92455 -0.75931 -0.68462 -0.66184 -0.62907 -0.61814 -0.54667 -0.50608 -0.47253 -0.44408 -0.42661 -0.41683 -0.40289 -0.39775 -0.38892 -0.37147 -0.35527 -0.34223 -0.33660 -0.33512 -0.32686 -0.31050 -0.29164 -0.28855 -0.28355 -0.25360 -0.22623 -0.21916 -0.04479 -0.02080 0.04357 0.08948 0.09355 0.10487 0.11606 0.12045 0.12844 0.13855 0.14061 0.15595 0.16442 0.17097 0.17250 0.17986 0.18616 0.19079 0.19709 0.20284 0.21682 0.22508 0.23150 0.24335 0.24888 0.26803 0.27189 0.28251 0.29798 0.30712 0.32023 0.33777 0.34851 0.36590 0.37531 0.38574 0.38764 0.40880 0.42243 0.44529 0.45189 0.48145 0.49713 0.51819 0.52231 0.54087 0.55020 0.59927 0.64891 0.67729 0.67922 0.76074 0.78153 0.82728 0.83212 0.84961 0.85669 0.88900 0.94896 0.97065 0.98772 1.01429 1.03082 1.04293 1.05466 1.07610 1.09846 1.11742 1.13377 1.15455 1.17192 1.19109 1.22906 1.26503 1.32192 1.38237 1.43139 1.67405 1.71542 22.37542 22.47626 22.50709 22.57198 22.63232 22.65660 22.67534 22.70646 41.50617 41.54572 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.267974 -0.236798 0.232796 -0.513857 -0.736371 -0.709502 -0.067678 0.251918 -0.592737 -0.504271 0.227916 0.228774 0.244052 0.207680 0.209310 0.212517 0.215723 0.228952 0.220202 0.211256 0.222814 0.241303 0.230082 0.243893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.267974 -0.236798 0.232796 -0.057167 -0.075330 -0.052310 0.152523 0.251918 -0.158666 0.211008 0.00000 -8.39895675e-02 -4.14424542e-01 6.02655521e-01 9.43244980e+01 2.09873494e+00 9.31265884e+01 2.67627946e+00 2.49177344e+00 8.65243825e+01 -5.7010 -0.0005 -0.0004 0.0005 7.4371 12.3737 22.5112 72.5795 82.5286 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 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 21.8854 72.5313 82.4481 92.5862 117.3309 202.9595 217.2268 244.9217 254.0217 278.5361 292.0066 310.4014 362.6743 398.0235 421.7623 493.4237 603.1995 668.6307 697.6022 751.9290 784.9167 888.1869 894.4584 936.4240 939.3070 962.6887 973.3829 1001.1468 1009.5281 1044.9964 1102.3395 1111.7511 1148.2081 1162.7618 1180.7481 1231.4093 1286.2250 1300.1952 1320.1566 1376.5850 1393.9898 1421.0527 1423.7651 1444.2056 1451.0240 1463.7815 1465.8532 1469.3971 1480.0505 1489.8631 1640.5767 1656.0539 2971.3874 2984.8896 3003.6074 3013.5502 3065.5657 3072.7015 3075.4021 3082.6472 3085.4081 3096.0262 3101.4367 3104.9607 3147.4261 3199.6167 4.4395 2.8915 2.6194 1.2474 2.8496 3.3973 1.0902 3.0283 1.1886 2.1393 2.3556 2.5990 2.7001 2.1296 2.0866 3.0549 3.7761 2.2719 3.1122 3.6342 4.1885 2.1375 2.1264 1.4703 1.3553 1.7213 4.4909 1.2395 1.2759 1.5540 1.7872 1.2685 1.4394 2.4661 2.6141 2.8339 1.3499 1.6786 1.4409 1.1948 1.2181 1.1790 1.1785 1.0954 1.0505 1.0506 1.0507 1.0576 1.0503 1.0683 9.1304 4.7416 1.0350 1.0363 1.0294 1.0580 1.0995 1.0957 1.0872 1.0989 1.1025 1.0988 1.0708 1.1044 1.1048 1.1142 0.0013 0.0090 0.0105 0.0063 0.0231 0.0825 0.0303 0.1070 0.0452 0.0978 0.1183 0.1475 0.2092 0.1988 0.2187 0.4382 0.8095 0.5984 0.8923 1.2106 1.5204 0.9935 1.0023 0.7596 0.7045 0.9399 2.5070 0.7320 0.7661 0.9999 1.2795 0.9238 1.1181 1.9644 2.1473 2.5319 1.3158 1.6719 1.4796 1.3340 1.3946 1.4027 1.4075 1.3461 1.3032 1.3263 1.3302 1.3454 1.3555 1.3971 14.4789 7.6616 5.3838 5.4398 5.4719 5.6608 6.0881 6.0953 6.0582 6.1526 6.1836 6.2056 6.0687 6.2733 6.4482 6.7206 1.2555 0.4567 0.3202 0.6278 1.1543 7.7983 0.2161 6.8598 0.3307 1.1712 5.1005 0.1923 4.1517 1.3795 1.5357 1.4805 4.2821 15.6099 0.6994 3.2522 16.4484 4.4954 0.3005 6.7233 65.9817 1.2768 35.7858 2.7453 28.6106 11.5867 93.7971 0.0124 6.3623 5.3873 67.7513 115.1793 2.3157 29.6841 0.9006 15.1641 15.1642 17.7123 16.8092 4.9190 13.4741 10.8130 4.7557 5.8661 9.3459 12.3307 173.0733 20.0307 32.5866 24.4078 32.2114 16.9589 16.5138 25.6427 7.6101 48.2766 26.9126 26.7031 5.6719 26.6299 16.3405 23.1504 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.17 0.05 0.05 -0.19 -0.16 0.00 -0.03 0.01 -0.01 -0.04 0.00 -0.05 -0.13 0.00 -0.03 0.06 -0.08 0.09 0.00 0.08 -0.01 -0.04 -0.04 0.20 -0.03 0.14 -0.11 0.21 0.02 -0.01 -0.04 0.02 -0.02 -0.07 0.00 -0.02 -0.22 0.05 -0.15 -0.15 -0.05 -0.03 -0.09 0.00 -0.08 0.04 -0.16 0.00 0.15 -0.07 -0.02 0.06 -0.06 0.07 0.06 0.09 0.27 0.00 0.19 0.23 -0.09 0.14 -0.04 0.05 0.13 -0.19 0.40 0.12 -0.12 0.21 -0.21 -0.06 0.04 0.03 0.17 -0.11 -0.09 0.02 0.04 0.00 -0.01 0.08 -0.07 0.08 0.02 -0.01 0.02 0.00 0.05 -0.06 0.04 0.03 0.04 0.00 -0.04 -0.23 0.01 0.06 0.01 -0.08 0.04 -0.03 0.04 -0.16 -0.02 0.17 -0.07 0.04 0.10 -0.02 0.20 0.02 -0.03 0.05 -0.08 0.03 0.06 0.00 0.05 -0.02 -0.01 0.05 0.03 -0.02 0.08 -0.02 0.06 0.03 -0.31 0.01 0.08 -0.29 -0.02 0.06 0.12 -0.43 0.24 -0.21 0.15 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