Gaussian 09 GINC-KIMIK2027 CBGUSER 000233653 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,11.1/rA:30O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s2s4;s5;s3;s3;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4492.inp" -scrdir="/scratch/" chk=000233653.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233653 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 6 7 27 4 9 10 12 7 13 14 6 8 15 16 17 18 11 19 20 21 22 23 24 25 26 28 29 30 1.2203 1.4824 1.4009 1.0129 1.5462 1.5306 1.5328 1.1209 1.5155 1.1051 1.1124 1.5372 1.5343 1.1059 1.1084 1.112 1.1184 1.5267 1.1088 1.1077 1.094 1.0958 1.1 1.0965 1.0937 1.0964 1.0957 1.0961 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 7 4 4 4 9 9 10 3 3 3 7 7 13 6 6 6 8 8 15 2 2 2 5 5 17 1 1 2 5 5 5 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 8 8 8 28 28 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 27 27 9 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 2 4 4 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 120.8367 116.3127 120.9948 110.8802 111.5129 106.7757 111.1071 108.3068 108.067 112.376 110.0797 109.0278 112.0442 107.507 105.4993 110.899 110.5415 109.6763 109.9467 109.8332 105.8197 111.47 108.3588 108.7977 110.8508 110.2215 107.0058 120.7623 123.7426 115.4211 111.6184 109.7791 110.0401 109.6252 109.7072 105.9101 111.7549 111.5376 111.7288 107.7355 107.5858 106.2171 110.8734 111.8704 111.7884 107.2826 106.7442 108.0292 111.7603 111.1231 111.5977 107.4095 107.4206 107.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 7 27 27 27 6 6 27 27 9 9 9 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 9 9 9 12 12 12 3 3 13 13 14 14 8 8 8 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 17 18 5 17 18 1 4 1 4 7 13 14 7 13 14 7 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 2 17 18 2 17 18 2 17 18 11 19 20 11 19 20 11 19 20 28 29 30 28 29 30 28 29 30 104.1943 -133.5629 -17.5564 -60.4466 61.7962 177.8027 7.1797 -175.8335 171.1001 -11.913 62.3667 -171.9969 -56.7176 -62.0111 63.6252 178.9045 -179.8505 -54.2142 61.0651 -176.3673 62.9623 -55.7554 -51.759 -172.4294 68.8529 66.7871 -53.8833 -172.601 -173.99 -54.2756 67.0309 61.7597 -178.5259 -57.2194 -56.9308 62.7836 -175.9098 -86.4535 96.6603 148.9868 -27.8994 33.5172 -143.369 178.6207 57.8254 -60.4571 56.4092 -64.3861 177.3314 -59.8968 179.3079 61.0254 -179.7813 58.4534 -57.7311 -57.2239 -178.9893 64.8262 58.8283 -62.937 -179.1215 60.2991 -179.7293 -60.0135 -177.8467 -57.8751 61.8406 -61.9426 58.029 177.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5119 LenP2D= 17234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.00D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00205 0.00272 0.00295 0.00336 0.00356 0.00413 0.00594 0.00810 0.01715 0.03460 0.03516 0.03588 0.04063 0.04319 0.04443 0.04791 0.04834 0.04929 0.04979 0.05322 0.05414 0.05502 0.05549 0.05554 0.05565 0.05585 0.05702 0.08174 0.08364 0.09458 0.09508 0.12082 0.12221 0.12728 0.12881 0.14947 0.15954 0.15971 0.15999 0.16001 0.16006 0.16027 0.16069 0.16120 0.16593 0.17523 0.18180 0.21788 0.21917 0.22330 0.22572 0.23902 0.24572 0.26550 0.28841 0.29150 0.29264 0.29460 0.29867 0.30436 0.31383 0.32073 0.32350 0.32442 0.32659 0.32751 0.32797 0.32849 0.33088 0.33185 0.33934 0.34078 0.34101 0.34125 0.34148 0.34176 0.34304 0.34373 0.35238 0.35517 0.45174 0.45611 0.80449 RFO step: Lambda=-3.79153448D-09. 1 2 3 0.00221016 0.00000217 0.00000000 0.00000124 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.40376 2.78129 2.62576 1.92958 2.95539 2.92278 2.92401 2.09899 2.89485 2.09466 2.09061 2.92263 2.92121 2.09812 2.09293 2.09486 2.08703 2.91723 2.09508 2.09684 2.09049 2.08996 2.08479 2.08917 2.09226 2.09023 2.09079 2.08886 2.09016 2.14148 2.06985 2.07056 1.95608 1.94900 1.84489 1.94291 1.88350 1.88202 1.98522 1.90240 1.89556 1.92711 1.87323 1.87693 1.95450 1.91711 1.90025 1.90810 1.91710 1.86461 1.97940 1.90769 1.85257 1.91600 1.91883 1.88638 2.12630 2.14388 2.01301 1.96778 1.90444 1.90833 1.91273 1.91115 1.85603 1.92822 1.93881 1.93236 1.88681 1.90137 1.87468 1.92885 1.94995 1.93619 1.88151 1.87880 1.88601 1.93835 1.94438 1.93661 1.88134 1.87900 1.88146 1.86217 -2.27699 -0.24641 -1.22388 0.92016 2.95073 0.01875 -3.12318 3.10478 -0.03716 1.19707 -2.92755 -0.88747 -0.99654 1.16203 -3.08108 -3.03859 -0.88003 1.16006 3.12967 1.03579 -1.04560 -0.95658 -3.05046 1.15134 1.10539 -0.98849 -3.06987 -3.04493 -0.94998 1.15570 1.03740 3.13236 -1.04516 -1.02546 1.06950 -3.10802 -1.20019 1.94175 2.93792 -0.20333 0.89700 -2.24425 3.12965 0.99020 -1.08276 1.00602 -1.13342 3.07680 -1.03017 3.11358 1.04061 -3.13614 1.01750 -1.00585 -1.00735 -3.13689 1.12294 1.03338 -1.09617 -3.11952 1.05001 -3.13573 -1.03930 -3.10831 -1.01087 1.08557 -1.07869 1.01876 3.11519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00013 -0.00011 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00001 -0.00003 0.00002 0.00002 0.00005 -0.00006 0.00003 -0.00006 -0.00008 0.00014 -0.00010 -0.00004 0.00018 -0.00011 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00342 0.00342 0.00331 0.00264 0.00264 0.00253 -0.00036 -0.00028 0.00041 0.00049 0.00014 0.00018 0.00012 0.00013 0.00017 0.00011 0.00013 0.00018 0.00012 0.00024 0.00023 0.00026 0.00025 0.00024 0.00028 0.00024 0.00023 0.00027 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00000 -0.00008 0.00000 -0.00008 0.00000 -0.00008 -0.00034 -0.00044 -0.00039 -0.00029 -0.00039 -0.00034 -0.00026 -0.00035 -0.00031 -0.00021 -0.00024 -0.00020 -0.00022 -0.00024 -0.00020 -0.00031 -0.00033 -0.00030 -0.00016 -0.00017 -0.00016 -0.00014 -0.00015 -0.00014 -0.00016 -0.00017 -0.00016 2.40376 2.78130 2.62576 1.92958 2.95540 2.92277 2.92398 2.09899 2.89481 2.09467 2.09062 2.92259 2.92123 2.09813 2.09294 2.09490 2.08703 2.91723 2.09508 2.09683 2.09048 2.08996 2.08479 2.08917 2.09225 2.09024 2.09079 2.08886 2.09016 2.14161 2.06974 2.07057 1.95610 1.94900 1.84489 1.94291 1.88349 1.88201 1.98524 1.90236 1.89554 1.92716 1.87324 1.87691 1.95452 1.91713 1.90030 1.90804 1.91713 1.86455 1.97932 1.90783 1.85247 1.91596 1.91901 1.88627 2.12633 2.14384 2.01301 1.96781 1.90445 1.90831 1.91274 1.91116 1.85601 1.92823 1.93880 1.93236 1.88682 1.90138 1.87465 1.92883 1.94998 1.93622 1.88151 1.87878 1.88598 1.93835 1.94439 1.93662 1.88132 1.87900 1.88146 1.86559 -2.27357 -0.24311 -1.22123 0.92280 2.95326 0.01840 -3.12346 3.10519 -0.03667 1.19721 -2.92736 -0.88735 -0.99641 1.16220 -3.08097 -3.03846 -0.87984 1.16017 3.12990 1.03601 -1.04533 -0.95633 -3.05022 1.15162 1.10563 -0.98826 -3.06961 -3.04485 -0.94989 1.15579 1.03747 3.13242 -1.04508 -1.02538 1.06957 -3.10793 -1.20018 1.94167 2.93792 -0.20341 0.89700 -2.24433 3.12931 0.98977 -1.08315 1.00573 -1.13381 3.07645 -1.03042 3.11323 1.04031 -3.13636 1.01726 -1.00605 -1.00756 -3.13713 1.12274 1.03307 -1.09650 -3.11982 1.04985 -3.13590 -1.03946 -3.10845 -1.01101 1.08542 -1.07884 1.01859 3.11503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.007057 0.002210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.955834e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 6 7 27 4 9 10 12 7 13 14 6 8 15 16 17 18 11 19 20 21 22 23 24 25 26 28 29 30 1.272 1.4718 1.3895 1.0211 1.5639 1.5467 1.5473 1.1107 1.5319 1.1084 1.1063 1.5466 1.5458 1.1103 1.1075 1.1086 1.1044 1.5437 1.1087 1.1096 1.1062 1.106 1.1032 1.1055 1.1072 1.1061 1.1064 1.1054 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 6 6 7 4 4 4 9 9 10 3 3 3 7 7 13 6 6 6 8 8 15 2 2 2 5 5 17 1 1 2 5 5 5 11 11 19 3 3 3 21 21 22 3 3 3 24 24 25 8 8 8 28 28 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 27 27 9 10 12 10 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 2 4 4 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 122.6979 118.5936 118.6341 112.0753 111.6693 105.7047 111.3205 107.9165 107.8318 113.7445 108.9995 108.6076 110.4155 107.3281 107.5404 111.9845 109.842 108.8765 109.3261 109.8418 106.8345 113.4113 109.3027 106.1444 109.7785 109.9406 108.0817 121.8278 122.8353 115.337 112.7457 109.1167 109.3392 109.5915 109.501 106.3429 110.4791 111.0855 110.7158 108.1062 108.9402 107.4114 110.5147 111.7239 110.9354 107.8028 107.6472 108.0603 111.0593 111.4048 110.9596 107.7927 107.6589 107.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 27 27 27 6 6 27 27 9 9 9 10 10 10 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 9 9 9 12 12 12 3 3 13 13 14 14 8 8 8 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 17 18 5 17 18 1 4 1 4 7 13 14 7 13 14 7 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 2 17 18 2 17 18 2 17 18 11 19 20 11 19 20 11 19 20 28 29 30 28 29 30 28 29 106.6943 -130.4618 -14.1184 -70.1229 52.721 169.0644 1.0746 -178.9449 177.8905 -2.1289 68.5872 -167.7362 -50.848 -57.0974 66.5793 -176.5326 -174.0984 -50.4218 66.4663 179.3167 59.3463 -59.9082 -54.8081 -174.7785 65.9669 63.3341 -56.6363 -175.8909 -174.4618 -54.4296 66.2166 59.4386 179.4708 -59.883 -58.7546 61.2776 -178.0762 -68.7657 111.254 168.3302 -11.6501 51.3942 -128.5861 179.3156 56.7346 -62.0376 57.6406 -64.9404 176.2874 -59.0241 178.3949 59.6227 -179.6877 58.2986 -57.6308 -57.7169 -179.7306 64.3399 59.2081 -62.8057 -178.7351 60.1613 -179.6639 -59.5472 -178.0931 -57.9183 62.1983 -61.8042 58.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,11.1/rA:30O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s2s4;s5;s3;s3;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280404 0.000000 3.260928 3.374039 0.000000 2.416720 2.466164 1.546155 0.000000 3.738788 2.495774 5.036327 4.677104 0.000000 2.797663 1.482443 4.657561 3.856517 1.537228 0.000000 1.220299 1.400858 2.543918 1.515536 3.460087 2.507795 0.000000 4.809953 3.848771 6.518077 6.111359 1.534260 2.529760 4.778141 0.000000 3.197258 4.135577 1.530637 2.533857 5.413365 5.146404 3.044947 6.750919 0.000000 3.924143 3.289402 1.532843 2.545274 4.376068 4.408945 3.054856 5.873697 2.526315 0.000000 5.976767 5.027162 7.260833 7.130753 2.531944 3.892282 5.913159 1.526705 7.414269 6.386538 0.000000 4.219405 4.280733 1.120884 2.155779 6.071942 5.651101 3.479879 7.576028 2.162644 2.161406 8.301900 0.000000 3.265432 2.601651 2.187506 1.105127 4.951488 4.076007 2.185265 6.403528 3.488391 2.825676 7.442898 2.446371 0.000000 2.598266 3.300092 2.179362 1.112430 5.554918 4.585288 2.132764 6.909287 2.743083 3.499149 8.003699 2.479717 1.765177 0.000000 4.432589 2.735927 5.080629 4.837043 1.105949 2.186154 3.874987 2.175959 5.689006 4.159093 2.760154 6.018981 4.917370 5.831487 0.000000 3.468650 2.750545 4.545114 4.463957 1.108392 2.176923 3.319264 2.176334 4.684115 3.883385 2.772060 5.622783 4.936695 5.325353 1.766353 0.000000 3.647994 2.114857 5.480447 4.516841 2.194651 1.112002 3.288878 2.774898 6.120711 5.217019 4.198563 6.389479 4.511465 5.201088 2.570873 3.107541 0.000000 2.362190 2.125273 4.949835 4.088385 2.191399 1.118350 2.587951 2.789023 5.155969 4.961056 4.207030 5.981016 4.513844 4.603035 3.112830 2.530921 1.792955 0.000000 4.589451 4.146350 6.752050 6.279495 2.175922 2.761159 4.837141 1.108770 6.784176 6.316445 2.167322 7.847887 6.706523 6.942513 3.093157 2.531685 3.096353 2.554278 0.000000 5.349995 4.132255 7.128125 6.548842 2.178492 2.758999 5.230588 1.107734 7.518607 6.498419 2.167598 8.141121 6.690314 7.334634 2.548082 3.095745 2.539483 3.119146 1.769132 0.000000 4.182806 4.968910 2.186530 3.497877 5.940477 5.912624 4.020432 7.247892 1.093986 2.732995 7.712677 2.558955 4.343573 3.771520 6.133147 5.098539 6.921519 5.976523 7.326593 8.089313 0.000000 3.428860 4.739475 2.185230 2.820895 6.238427 5.776867 3.467820 7.535764 1.095832 3.485486 8.301025 2.472641 3.786283 2.575006 6.594312 5.558791 6.704846 5.648632 7.465501 8.268564 1.768624 0.000000 2.532674 3.748165 2.190794 2.768503 4.711775 4.499779 2.684177 5.931984 1.100021 2.869538 6.609645 3.094712 3.816167 3.048571 5.157090 3.917135 5.541619 4.366454 5.857085 6.754355 1.770319 1.756188 0.000000 4.833354 4.350193 2.179401 3.500434 5.135225 5.373862 4.079805 6.569055 2.797968 1.096543 6.875259 2.480322 3.794338 4.334109 4.858094 4.517916 6.211774 5.906990 7.030794 7.265856 2.558170 3.767127 3.278697 0.000000 4.434458 3.266951 2.189730 2.771415 4.489462 4.457158 3.365366 6.001884 3.489206 1.093740 6.548018 2.531972 2.607530 3.791542 4.055948 4.244540 5.072507 5.192688 6.580511 6.468464 3.764488 4.342498 3.854405 1.763882 0.000000 3.530494 2.833998 2.190756 2.871715 3.411011 3.666104 2.799369 4.865904 2.776056 1.096429 5.331351 3.093334 3.293232 3.872053 3.278760 2.821703 4.563480 4.207119 5.301334 5.567932 3.022292 3.817761 2.683496 1.759920 1.772213 0.000000 3.184000 1.012921 3.369400 2.631018 2.794647 2.134216 2.109462 4.210772 4.421105 2.993347 5.237565 4.134485 2.411767 3.607947 2.615551 3.126578 2.497718 3.019727 4.726759 4.403922 5.153114 5.106801 4.229767 4.035437 2.657577 2.696171 0.000000 6.475520 5.196609 7.348187 7.288804 2.805802 4.227312 6.212413 2.184432 7.671803 6.299147 1.095716 8.320781 7.472322 8.248150 2.580698 3.142476 4.434467 4.782163 3.092702 2.538610 7.917016 8.623940 6.984787 6.730665 6.317746 5.306547 5.193601 0.000000 6.803831 5.955431 8.307887 8.121024 3.490238 4.700620 6.838733 2.176808 8.405609 7.473572 1.096136 9.362585 8.439874 8.952488 3.773017 3.779064 4.873192 4.885536 2.502693 2.504409 8.710806 9.258100 7.551210 7.960750 7.636762 6.413022 6.212704 1.766583 0.000000 5.860680 5.204959 6.982313 7.045431 2.801399 4.225745 5.882516 2.182912 6.952539 6.109851 1.096373 8.032410 7.484154 7.899114 3.117739 2.587291 4.771896 4.431754 2.535210 3.091726 7.135423 7.856107 6.120497 6.475398 6.430614 5.024884 5.467135 1.766900 1.765806 0.000000 1.7476945 0.4678775 0.4288136 -9.89580 -9.89235 -9.89155 -9.88052 -9.87833 -9.86762 -0.95971 -0.83028 -0.73709 -0.71882 -0.66097 -0.63137 -0.61310 -0.57159 -0.52582 -0.52340 -0.50598 -0.44264 -0.42520 -0.41828 -0.40552 -0.38824 -0.38202 -0.37443 -0.36049 -0.34868 -0.33927 -0.33405 -0.32862 -0.31525 -0.30621 -0.30057 -0.29470 -0.28853 -0.28346 -0.28188 -0.27967 -0.20466 -0.19373 -0.00824 0.05444 0.08516 0.08954 0.10073 0.10782 0.11517 0.12468 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8.400954 9.074271 3.816761 3.829966 4.907893 4.951902 2.526958 2.528872 9.642847 9.944963 8.373087 8.485717 7.756851 6.881279 6.392668 1.787013 0.000000 5.961115 5.267192 7.378313 7.203788 2.836081 4.273054 5.994283 2.197284 7.750604 6.407547 1.106068 8.355564 7.437120 8.088490 3.155541 2.629778 4.797008 4.475132 2.548094 3.107399 8.134458 8.646123 7.009798 6.928285 6.422794 5.400919 5.662765 1.786045 1.786827 0.000000 1.9132495 0.4202711 0.3929581 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5082 LenP2D= 16991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.17D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.336712121315 -483.347265392261 -0.010553270947 -483.573310841778 -0.226045449517 -483.405874624077 0.167436217701 -483.665615025108 -0.259740401031 -483.692731674063 -0.027116648955 -483.693492832656 -0.000761158592 -483.693573210957 -0.000080378301 -483.693588209920 -0.000014998964 -483.693651466735 -0.000063256814 -483.693651644680 -0.000000177945 -483.693651690223 -0.000000045544 -483.693651714001 -0.000000023777 -483.693651723927 -0.000000009926 -483.693651724152 -0.000000000225 -483.693651724187 -0.000000000035 -483.693651724189 -0.000000000003 -483.693651724 17 4.815225544906e+02 -2.416815038844e+03 8.059191657651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26477667e-01 -6.47291288e-01 -1.22217968e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007885857 0.021054587 0.067589559 0.006728688 0.004071285 0.012083988 -0.009343543 -0.002326501 -0.003566043 -0.012479130 0.007219229 -0.002855431 0.000631902 0.002548885 0.003182350 -0.006000021 0.004715736 -0.001166038 0.000603154 -0.010253755 -0.065564425 0.001122468 0.001353170 0.000869831 0.001133128 0.000721251 0.006454922 -0.000435581 -0.004706738 0.000932311 0.005751314 -0.001277110 0.002091197 0.005758334 0.000699361 0.002181849 0.003226701 -0.001795109 -0.002114331 0.003538745 -0.002998293 0.000732181 0.000868342 -0.000070788 -0.003329475 -0.000306666 0.001662524 0.000891706 0.000728439 -0.002517581 0.001136219 -0.004306665 -0.005359192 -0.007998474 -0.001148014 -0.000079280 0.000028406 -0.000281779 0.000457596 -0.001366160 -0.002581238 -0.007722471 0.000097474 -0.004891658 0.004016996 0.001843626 0.003153063 0.000441332 -0.000043672 -0.003007405 -0.005322019 0.000792592 0.000767859 0.001560296 -0.008870770 0.005409334 0.001281611 0.002854657 -0.004894710 -0.001606371 -0.006665065 -0.000489904 -0.002868601 -0.006321622 0.006351039 0.000208818 0.001703397 -0.003492050 -0.003108866 0.004395241 0.067589559 0.011001532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -483.701067302755 -483.701098236828 -0.000030934074 -483.701098231056 0.000000005772 -483.701098285576 -0.000000054521 -483.701098304666 -0.000000019089 -483.701098308551 -0.000000003885 -483.701098308574 -0.000000000023 -483.701098308568 0.000000000006 -483.701098309 8 4.811112702221e+02 -2.393877035020e+03 7.947505682622e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.719928 -14.020615 -9.990432 -9.926582 -9.906038 -9.901113 -9.894190 -9.894070 -9.882914 -9.880199 -9.867064 -0.932702 -0.834683 -0.729511 -0.715492 -0.662491 -0.628457 -0.605555 -0.574403 -0.528249 -0.522438 -0.503133 -0.441526 -0.424050 -0.418266 -0.401778 -0.386401 -0.376460 -0.372932 -0.360555 -0.346222 -0.333225 -0.332002 -0.321928 -0.313298 -0.306504 -0.300950 -0.292536 -0.283235 -0.282793 -0.279504 -0.276597 -0.207682 -0.189654 -0.014752 0.049881 0.086468 0.088019 0.102905 0.104246 0.114853 0.126920 0.135098 0.135282 0.143957 0.147542 0.152238 0.158294 0.163982 0.165194 0.172773 0.177321 0.181477 0.184970 0.191282 0.196714 0.207223 0.209289 0.218088 0.224022 0.232958 0.242527 0.247730 0.261427 0.269967 0.274975 0.284473 0.301411 0.314254 0.323668 0.333741 0.335826 0.337085 0.348449 0.352166 0.355560 0.374860 0.388923 0.408727 0.412905 0.423392 0.445782 0.456760 0.472793 0.478218 0.484976 0.497136 0.509268 0.525839 0.575148 0.600683 0.673227 0.678659 0.715702 0.775956 0.820596 0.838364 0.844252 0.852337 0.871498 0.916710 0.947039 0.961931 0.971823 0.986003 0.997950 1.012528 1.029527 1.049414 1.074492 1.082704 1.088769 1.104134 1.124548 1.131250 1.140556 1.148619 1.168351 1.191950 1.202801 1.233349 1.273367 1.322798 1.336482 1.395851 1.521948 1.711231 22.426122 22.497397 22.550253 22.588448 22.635661 22.640780 22.649141 22.664907 22.668754 31.493690 41.575194 29.117670 22.045767 15.958176 15.958636 15.960696 15.956261 15.959463 15.957598 15.957745 15.957156 15.957021 2.439357 2.106887 1.370239 1.376378 1.458802 1.455803 1.345892 1.484718 1.580952 1.267424 1.319959 1.285894 1.152833 0.962955 1.124566 1.071351 1.067968 1.161642 1.105376 1.203086 1.561594 1.300485 1.425646 1.157546 1.207212 1.363425 1.175306 1.164725 1.174493 1.154376 1.427715 1.988919 2.325923 2.115499 1.196844 1.110495 1.009199 1.029071 1.117381 1.180141 1.053143 1.181772 1.113002 1.189793 1.087651 1.182915 1.072108 1.073377 1.331689 1.191852 0.928043 1.125277 1.149844 1.273483 1.176768 1.244086 1.229754 1.115837 1.386227 1.349070 1.474136 1.353792 1.464535 1.380867 1.311948 1.370490 1.165909 1.645825 1.651991 1.510018 1.444114 1.684913 1.665595 1.450381 1.914119 1.893494 1.833338 1.962952 2.068489 2.535062 2.577668 1.684966 2.341263 2.414818 2.460288 2.011368 2.772173 1.877132 1.807528 2.040493 2.152359 2.333002 2.209712 2.199531 2.717261 2.972992 2.772520 2.863980 2.969564 2.831673 3.099875 3.056771 2.803105 3.091550 2.972943 2.773386 2.671272 2.753551 2.588050 2.605234 2.812522 2.579134 2.653224 2.687244 2.629131 2.644120 2.665472 2.616052 2.708935 2.707086 2.619254 2.763315 2.795924 3.062913 3.317095 5.167017 57.410605 57.415050 57.405820 57.404983 57.395318 57.388405 57.395604 57.372818 57.372085 80.073446 105.845058 4.811112702221D+02 PT1881.500S 2017-12-19T09:42:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.233640 -0.368473 -0.033062 -0.557576 -0.339424 -0.375972 0.221440 -0.343782 -0.711639 -0.736101 -0.704368 0.205262 0.219701 0.233476 0.178915 0.212905 0.210002 0.247432 0.205218 0.193319 0.206339 0.217537 0.251026 0.223893 0.205175 0.233999 0.289087 0.211569 0.220645 0.217098 0.00000 -9.90111 -9.89419 -9.89407 -9.88291 -9.88020 -9.86706 -0.93270 -0.83468 -0.72951 -0.71549 -0.66249 -0.62846 -0.60555 -0.57440 -0.52825 -0.52244 -0.50313 -0.44153 -0.42405 -0.41827 -0.40178 -0.38640 -0.37646 -0.37293 -0.36056 -0.34622 -0.33322 -0.33200 -0.32193 -0.31330 -0.30650 -0.30095 -0.29254 -0.28323 -0.28279 -0.27950 -0.27660 -0.20768 -0.18965 -0.01475 0.04988 0.08647 0.08802 0.10291 0.10425 0.11485 0.12692 0.13510 0.13528 0.14396 0.14754 0.15224 0.15829 0.16398 0.16519 0.17277 0.17732 0.18148 0.18497 0.19128 0.19671 0.20722 0.20929 0.21809 0.22402 0.23296 0.24253 0.24773 0.26143 0.26997 0.27497 0.28447 0.30141 0.31425 0.32367 0.33374 0.33583 0.33708 0.34845 0.35217 0.35556 0.37486 0.38892 0.40873 0.41291 0.42339 0.44578 0.45676 0.47279 0.47822 0.48498 0.49714 0.50927 0.52584 0.57515 0.60068 0.67323 0.67866 0.71570 0.77596 0.82060 0.83836 0.84425 0.85234 0.87150 0.91671 0.94704 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0.03226 -0.19751 -0.19228 0.29902 -0.01310 -0.14282 0.05143 0.14835 -0.21695 0.10605 -0.25809 -0.15203 -0.13345 -0.09164 -0.02617 -0.06239 -0.00316 0.09537 0.02273 -0.10221 0.01326 0.02646 -0.00964 -0.02122 -0.00968 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13251 0.85921 0.97121 0.85595 1.30949 1.03936 1.03203 0.45614 0.39258 0.22782 1.15919 0.83113 0.82696 0.70489 0.96048 1.16418 0.97758 0.10828 0.48905 0.14286 1.17438 0.81421 0.72726 0.54695 0.88092 0.83058 0.87924 0.08934 0.03205 0.05850 1.17428 0.81415 0.72494 0.66096 0.87534 0.89549 0.90025 0.14964 0.15500 0.18846 1.17432 0.81424 0.72782 0.60141 0.86804 0.87159 0.91179 0.07020 0.11791 0.17433 1.17431 0.81426 0.73066 0.63491 0.77374 0.90512 0.95830 0.03101 0.12783 0.22052 1.17459 0.81408 0.79150 0.25758 0.88885 0.72636 0.84918 0.07268 0.16398 0.02739 1.17430 0.81431 0.72424 0.60761 0.85736 0.87916 0.91529 0.07315 0.11020 0.18477 1.17425 0.81434 0.72498 0.69154 0.92532 0.91425 0.86604 0.24084 0.20612 0.13648 1.17427 0.81433 0.72502 0.69399 0.90250 0.88801 0.91041 0.19927 0.17382 0.22286 1.17426 0.81437 0.72492 0.68605 0.90395 0.87887 0.91713 0.20177 0.16156 0.22896 0.51740 0.28169 0.51515 0.28593 0.50857 0.25912 0.51325 0.31065 0.51204 0.27469 0.51412 0.27796 0.50660 0.24321 0.51328 0.28212 0.51385 0.29595 0.51132 0.29098 0.51151 0.28262 0.50654 0.23303 0.51100 0.27357 0.51191 0.28859 0.51020 0.26068 0.49831 0.21204 0.51089 0.28122 0.51116 0.27120 0.51064 0.27477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.276305 -0.364611 -0.033437 -0.538518 -0.331660 -0.370653 0.233807 -0.340385 -0.694165 -0.704475 -0.691846 0.200916 0.198922 0.232310 0.176102 0.213274 0.207914 0.250197 0.204604 0.190194 0.197704 0.205867 0.260434 0.215428 0.199497 0.229115 0.289647 0.207894 0.217634 0.214595 0.00000 3.13016697e-01 -2.91433169e-01 -1.44787031e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7956 -0.7407 -3.6801 3.8373 -65.0151 -71.8913 -71.4183 1.7640 2.7561 -3.9825 4.4265 -2.4497 -1.9767 1.7640 2.7561 -3.9825 -12.6095 20.8526 -11.5696 -4.5268 12.4357 -1.0457 2.7824 4.7704 -0.5699 1.9947 -3209.8760 -582.0735 -329.0564 -5.5849 77.7700 1.9363 -9.3878 75.9115 -10.8698 -632.4120 -601.3712 -157.5312 -2.9877 21.0669 -1.1249 0 -483.7010983 6.234E-9 4.008E-6 3.2909759,-1.821326,-1.4696499,1.3115174,2.0490886,-2.9608787 C01 [X(C9H19N1O1)] 0.3130167 -0.2914332 -1.4478703 @ -0.000001812 0.000001109 -0.000004246 0.000001903 -0.000011291 0.000011609 -0.000004816 0.000000693 -0.000002035 0.000005636 0.000010837 -0.000002717 -0.000001326 0.000002472 -0.000001669 0.000003725 -0.000002029 -0.000000941 0.000001868 0.000008778 -0.000002522 0.000001064 -0.000005883 0.000002401 -0.000000083 0.000003805 -0.000009616 0.000000370 0.000002616 -0.000000481 -0.000001306 -0.000005254 0.000003548 -0.000000553 0.000006369 -0.000003505 0.000001131 0.000002476 -0.000001197 0.000001460 -0.000000163 0.000001111 0.000000843 -0.000002887 0.000000722 -0.000001279 -0.000003816 0.000000212 0.000006107 0.000002409 0.000007541 -0.000002013 -0.000001522 0.000001345 0.000000024 -0.000005301 0.000003033 0.000001451 -0.000004676 0.000004622 -0.000002607 0.000002671 -0.000005415 0.000001152 0.000005191 -0.000001551 -0.000004010 0.000000704 0.000002892 -0.000003178 0.000005075 -0.000004403 -0.000001107 0.000003293 -0.000003913 -0.000000546 0.000004717 -0.000003528 0.000002771 -0.000001780 0.000001139 -0.000001276 -0.000005032 0.000002152 -0.000001040 -0.000007548 0.000003522 -0.000002551 -0.000006033 0.000001890 138.1024 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,11.1/rA:30O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s2s4;s5;s3;s3;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233653 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,11.1/rA:30O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s2s4;s5;s3;s3;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15296.inp" -scrdir="/scratch/" chk=000233653-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233653 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000032 0.075472 0.025775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.414191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.3141251812 148 340 148 44 44 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,11.1/rA:30O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s2s4;s5;s3;s3;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326567 0.000000 3.195848 3.539304 0.000000 2.465330 2.469648 1.563926 0.000000 3.817671 2.523289 5.348434 4.760341 0.000000 2.859831 1.471798 4.831871 3.866055 1.546591 0.000000 1.272016 1.389493 2.592662 1.531889 3.518973 2.511253 0.000000 4.894432 3.885259 6.822710 6.198079 1.545838 2.563506 4.841875 0.000000 3.178343 4.415328 1.546669 2.579961 6.006969 5.491978 3.190901 7.341562 0.000000 3.741274 3.547098 1.547321 2.574326 4.714350 4.649851 3.068781 6.196156 2.554729 0.000000 6.086200 5.094973 7.656478 7.272035 2.572559 3.946463 6.018322 1.543733 8.164000 6.768518 0.000000 4.193902 4.354259 1.110735 2.149418 6.282813 5.737608 3.499961 7.791292 2.164001 2.163452 8.608365 0.000000 3.346515 2.533148 2.191633 1.108447 4.869695 4.002296 2.181733 6.342993 3.516943 2.863361 7.394278 2.401325 0.000000 2.712424 3.221620 2.184932 1.106306 5.607535 4.524825 2.140122 6.960433 2.738069 3.516878 8.134448 2.503006 1.786536 0.000000 4.521119 2.774207 5.465305 4.928353 1.110277 2.188688 3.940150 2.181361 6.353426 4.661365 2.798583 6.277779 4.809432 5.870199 0.000000 3.534636 2.768406 4.868437 4.576711 1.107532 2.174148 3.391623 2.185974 5.362398 4.110696 2.817296 5.862317 4.859761 5.464961 1.780896 0.000000 3.708120 2.115120 5.649111 4.503263 2.186583 1.108553 3.278999 2.784695 6.409228 5.538416 4.228305 6.459909 4.448383 5.061892 2.557225 3.093618 0.000000 2.376609 2.071197 5.006042 4.058920 2.185572 1.104409 2.546585 2.827841 5.365351 5.011621 4.261073 5.988199 4.448083 4.538226 3.102093 2.506241 1.791253 0.000000 4.654235 4.164756 6.987363 6.351842 2.177452 2.786535 4.885930 1.108671 7.290329 6.513191 2.181750 8.018581 6.661576 6.999537 3.093839 2.530944 3.098445 2.597080 0.000000 5.427892 4.158344 7.409958 6.599854 2.181026 2.785062 5.269909 1.109598 8.040340 6.873944 2.181273 8.321730 6.616243 7.307399 2.538820 3.098862 2.545603 3.159039 1.775576 0.000000 4.162195 5.311642 2.193897 3.540593 6.671435 6.350299 4.182026 7.995211 1.106240 2.767912 8.659079 2.526919 4.356371 3.765363 6.961535 5.911940 7.314620 6.257117 7.967877 8.770403 0.000000 3.485713 4.920303 2.201388 2.837757 6.754674 6.032843 3.591554 8.060519 1.105959 3.520048 9.001930 2.491824 3.779759 2.541960 7.146137 6.203555 6.861704 5.816711 7.941386 8.687844 1.790912 0.000000 2.492990 4.102810 2.194642 2.835412 5.414316 4.942314 2.873029 6.626314 1.103225 2.859803 7.456131 3.090214 3.879254 3.059583 5.921566 4.711422 5.923270 4.656756 6.457436 7.379362 1.798091 1.780575 0.000000 4.641220 4.636514 2.194401 3.534341 5.580611 5.671152 4.111737 7.006918 2.804723 1.105541 7.412142 2.495893 3.831790 4.356583 5.497630 4.861032 6.590600 5.995702 7.316721 7.756300 2.561366 3.797385 3.234465 0.000000 4.283060 3.443474 2.210934 2.802736 4.596354 4.584966 3.346563 6.115783 3.527793 1.107174 6.656738 2.531411 2.650355 3.830998 4.296089 4.185130 5.330278 5.170993 6.603700 6.676082 3.796258 4.382314 3.869443 1.787884 0.000000 3.249917 3.168655 2.200172 2.884292 3.885035 3.995874 2.791415 5.292309 2.814953 1.106103 5.824165 3.095064 3.331790 3.854996 3.981907 3.141891 4.987587 4.277918 5.548493 6.064554 3.105609 3.850979 2.675597 1.785247 1.791264 0.000000 3.226097 1.021091 3.619800 2.581321 2.929750 2.155763 2.081619 4.337806 4.780082 3.507502 5.424543 4.238899 2.202513 3.419052 2.779175 3.274129 2.485299 2.989785 4.822116 4.493494 5.613253 5.298770 4.673719 4.587337 3.095399 3.360558 0.000000 6.589318 5.265725 7.786676 7.428804 2.842556 4.274734 6.316576 2.198796 8.468126 6.781275 1.106401 8.653451 7.400663 8.361626 2.615275 3.187267 4.459742 4.826811 3.108520 2.546282 8.930903 9.344259 7.875847 7.399042 6.503178 5.937882 5.388131 0.000000 6.912683 6.024789 8.693135 8.259420 3.535807 4.760669 6.942263 2.202384 9.136527 7.846541 1.105379 9.664645 8.400954 9.074270 3.816760 3.829966 4.907893 4.951901 2.526958 2.528871 9.642847 9.944963 8.373086 8.485716 7.756850 6.881278 6.392668 1.787012 0.000000 5.961115 5.267192 7.378314 7.203788 2.836080 4.273054 5.994283 2.197284 7.750604 6.407548 1.106067 8.355564 7.437121 8.088490 3.155542 2.629778 4.797008 4.475132 2.548094 3.107399 8.134459 8.646122 7.009797 6.928285 6.422794 5.400919 5.662765 1.786045 1.786826 0.000000 C9H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,10,8,5,6,4,3,7,2,1/E:(2,3)/CRV:9.3,11.1/rA:30O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s2s4;s5;s3;s3;s8;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9132498 0.4202711 0.3929580 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= 5460 NPrTT= 26853 LenC2= 5082 LenP2D= 16991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.17D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.347384601795 -483.297651752406 0.049732849389 -483.551403247441 -0.253751495035 -483.426843368693 0.124559878749 -483.670620761257 -0.243777392565 -483.700050341978 -0.029429580721 -483.700770234135 -0.000719892157 -483.700963735945 -0.000193501810 -483.700987650551 -0.000023914606 -483.700988500473 -0.000000849922 -483.701074041142 -0.000085540669 -483.701074272550 -0.000000231408 -483.701074198008 0.000000074542 -483.701074292728 -0.000000094720 -483.701074296761 -0.000000004033 -483.701074296852 -0.000000000091 -483.701074296850 0.000000000002 -483.701074296840 0.000000000010 -483.701074297 18 4.811113227277e+02 -2.393877145515e+03 7.947506233096e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454464. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.92D-15 1.08D-09 XBig12= 1.15D+02 4.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 3.16D+01 1.24D+00. 90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 5.27D-02 2.12D-02. 89 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 1.12D-05 2.59D-04. 35 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 5.21D-10 1.68D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 1.03D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 397 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.691 0.129 95.323 4.361 -1.326 98.273 176.604 1.937 144.237 13.487 -7.246 187.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1095.600S 2017-12-19T09:47:17.000+01:00 -18.71993 -14.02061 -9.99043 -9.92658 -9.90604 -9.90111 -9.89419 -9.89407 -9.88291 -9.88020 -9.86707 -0.93270 -0.83468 -0.72951 -0.71549 -0.66249 -0.62846 -0.60556 -0.57440 -0.52825 -0.52244 -0.50313 -0.44152 -0.42405 -0.41827 -0.40178 -0.38640 -0.37646 -0.37293 -0.36055 -0.34622 -0.33322 -0.33200 -0.32193 -0.31330 -0.30650 -0.30095 -0.29254 -0.28324 -0.28279 -0.27950 -0.27660 -0.20768 -0.18966 -0.01475 0.04988 0.08647 0.08802 0.10291 0.10425 0.11486 0.12692 0.13510 0.13528 0.14395 0.14754 0.15224 0.15830 0.16398 0.16520 0.17277 0.17732 0.18148 0.18497 0.19128 0.19671 0.20722 0.20929 0.21809 0.22402 0.23295 0.24253 0.24773 0.26142 0.26996 0.27497 0.28447 0.30140 0.31425 0.32367 0.33374 0.33582 0.33708 0.34844 0.35217 0.35555 0.37486 0.38894 0.40873 0.41291 0.42339 0.44578 0.45677 0.47279 0.47822 0.48498 0.49714 0.50927 0.52584 0.57517 0.60068 0.67322 0.67866 0.71570 0.77596 0.82060 0.83837 0.84425 0.85234 0.87150 0.91672 0.94704 0.96193 0.97183 0.98601 0.99795 1.01253 1.02953 1.04941 1.07449 1.08270 1.08877 1.10413 1.12455 1.13124 1.14056 1.14862 1.16835 1.19195 1.20280 1.23335 1.27337 1.32280 1.33649 1.39585 1.52195 1.71124 22.42612 22.49740 22.55025 22.58845 22.63566 22.64078 22.64914 22.66491 22.66876 31.49370 41.57519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.276291 -0.364574 -0.033361 -0.538554 -0.331665 -0.370583 0.233782 -0.340448 -0.694208 -0.704512 -0.691750 0.200904 0.198932 0.232309 0.176088 0.213262 0.207890 0.250185 0.204610 0.190206 0.197710 0.205876 0.260441 0.215428 0.199510 0.229112 0.289636 0.207871 0.217622 0.214572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.276291 -0.074938 0.167543 -0.107313 0.057685 0.087493 0.233782 0.054368 -0.030182 -0.060463 -0.051684 0.00000 -3.78816078e-01 3.52907403e-01 -1.41818968e+00 1.31691408e+02 1.29296819e-01 9.53225251e+01 4.36113267e+00 -1.32622582e+00 9.82729731e+01 -0.0010 -0.0006 0.0000 3.9900 8.1324 13.7195 25.2189 36.8920 48.5555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7206 36.7961 48.3892 67.1273 104.6683 106.8165 158.4983 217.6554 220.3580 232.7356 251.6461 265.3680 287.4864 354.5584 366.5666 411.8281 456.1376 484.8875 559.7868 595.9758 723.5072 739.1030 784.5373 793.7145 864.5458 894.3007 900.5697 921.7999 948.0431 961.5749 967.7659 1004.9239 1056.3188 1077.2710 1102.2502 1110.0738 1115.6000 1152.6420 1187.3809 1205.9390 1222.5107 1250.4642 1271.4902 1278.0254 1289.1898 1295.7946 1328.3880 1345.6649 1352.3099 1366.3413 1379.6592 1389.5343 1399.3315 1454.8343 1457.9870 1464.6327 1467.6742 1470.9895 1476.9157 1477.4753 1482.4355 1486.0263 1489.6727 1491.3147 1610.1515 2959.5351 2963.6684 2968.5873 2969.8713 2974.7196 2977.5893 2981.7111 2984.3575 3009.2565 3036.0102 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