Gaussian 09 GINC-KIMIK2101 CBGUSER 000131570 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:14,15,16,18,20,19,17,13,12,11,10,9,8,5,4,6,3,7,2,1/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C2C2C2C2HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s2s6;s5;s8;s9;s10;s11;s12;;s14;s15;s13;s16;s17;s18s19;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1473.inp" -scrdir="/scratch/" chk=000131570.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 000131570 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 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 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 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 16 16 17 18 19 3 7 7 4 5 6 21 8 22 7 23 9 24 10 25 11 26 12 27 13 28 17 29 15 30 31 32 16 33 18 34 19 20 20 1.3876 1.3722 1.2207 1.4201 1.3378 1.3253 1.0777 1.445 1.0872 1.4655 1.0755 1.3417 1.0858 1.4469 1.0878 1.3421 1.088 1.4486 1.0874 1.3412 1.0899 1.4217 1.087 1.4934 1.0942 1.0943 1.0946 1.3398 1.0877 1.4206 1.0853 1.2007 1.2008 1.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 8 4 4 7 1 1 2 5 5 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 17 15 15 15 30 30 31 14 14 16 15 15 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 7 4 5 5 6 21 21 8 22 22 7 23 23 2 6 6 9 24 24 10 25 25 11 26 26 12 27 27 13 28 28 17 29 29 30 31 32 31 32 32 16 33 33 18 34 34 104.4383 110.2512 122.9601 126.7887 109.1641 127.146 123.69 123.3595 119.0211 117.6194 105.3787 128.6722 125.949 125.0174 110.7678 124.2148 122.9703 118.7551 118.2746 123.0315 119.9684 117.0 123.0294 116.9993 119.9712 122.8156 120.3929 116.7915 126.6077 115.4598 117.9325 124.6177 119.1133 116.2691 109.8972 109.8961 112.293 108.3259 108.1669 108.1569 123.666 116.3009 120.0331 121.6483 120.5097 117.842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 13 16 17 18 13 16 17 18 17 18 19 20 17 18 19 20 19 20 20 19 19 20 20 19 28 33 23 33 28 33 23 33 -1 -1 -1 -1 -2 -2 -2 -2 180.4155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2017 179.8957 179.9239 179.9815 180.0259 180.0051 180.0383 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 7 7 3 3 1 1 5 5 1 1 4 4 3 3 21 21 3 3 22 22 4 4 23 23 5 5 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 30 30 31 31 32 32 14 14 33 33 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 3 3 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 16 16 16 16 4 5 2 6 6 21 6 21 8 22 8 22 7 23 7 23 9 24 9 24 1 2 1 2 10 25 10 25 11 26 11 26 12 27 12 27 13 28 13 28 17 29 17 29 15 34 15 34 16 33 16 33 16 33 18 34 18 34 -0.0145 179.9827 179.9839 0.0289 -0.0066 -179.9871 179.9964 0.0159 179.9952 -0.0011 -0.0081 179.9955 0.0233 -179.9949 -179.9954 -0.0135 -179.9977 0.0204 -0.0013 -179.9833 -0.0337 -179.9891 179.9838 0.0284 -179.9782 0.023 0.0038 -179.995 179.9984 0.0121 -0.0028 -179.989 -179.9863 0.0141 -0.0005 180.0 -179.995 0.0081 0.0046 -179.9923 -179.9962 0.0007 0.0007 179.9975 -47.2746 132.6982 132.7618 -47.2653 120.452 -59.5702 -120.4306 59.5472 0.004 179.9818 179.9547 -0.0127 -0.0223 -179.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 7133 LenP2D= 22968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.05D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00818 0.01238 0.01446 0.01469 0.01493 0.01573 0.01611 0.01690 0.01951 0.02159 0.02168 0.02169 0.02173 0.02191 0.02204 0.02248 0.02326 0.02471 0.02583 0.02848 0.02854 0.02861 0.02883 0.02907 0.02955 0.04135 0.04265 0.04430 0.04453 0.05083 0.07108 0.07340 0.09727 0.10028 0.10273 0.12332 0.15960 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16009 0.16017 0.16019 0.16100 0.16121 0.16380 0.20702 0.21946 0.22000 0.22003 0.22005 0.22020 0.22153 0.22205 0.22263 0.23057 0.23620 0.26521 0.28203 0.33091 0.34136 0.34304 0.34327 0.34432 0.34841 0.35051 0.35070 0.35087 0.35122 0.35144 0.35216 0.35324 0.35535 0.36048 0.36353 0.36595 0.38525 0.38891 0.40638 0.42023 0.42398 0.45438 0.50409 0.54800 0.56782 0.56888 0.57539 0.57807 0.62013 0.94398 1.04204 1.04654 RFO step: Lambda=-1.02267711D-08. 1 2 0.00038220 0.00000005 0.00000003 0.00000001 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 R30 R31 R32 R33 R34 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 2.67044 2.79434 2.34674 2.74447 2.62258 2.60759 2.05932 2.70224 2.07458 2.78192 2.05682 2.63367 2.07746 2.70613 2.08013 2.63175 2.07982 2.70883 2.08042 2.63260 2.07597 2.65618 2.08177 2.84432 2.09375 2.09367 2.08555 2.59694 2.07722 2.68206 2.08023 2.36932 2.36491 2.56549 1.87414 1.90115 2.08164 2.30040 1.89679 2.17169 2.21471 2.18317 2.03532 2.06469 1.90697 2.24117 2.13504 2.10967 1.84572 2.32779 2.15010 2.07104 2.06205 2.16846 2.06444 2.05028 2.16265 2.05327 2.06727 2.16483 2.06748 2.05087 2.15130 2.06247 2.06942 2.18415 2.06117 2.03787 1.93525 1.93532 1.95412 1.85615 1.88962 1.88985 2.17141 2.04539 2.06639 2.17698 2.07178 2.03443 3.18958 3.19019 3.13646 3.13447 3.14350 3.14083 3.14316 3.14006 -0.00007 -3.14121 3.14158 0.00007 0.00005 -3.14128 3.14111 -0.00022 3.14152 0.00042 0.00051 -3.14060 0.00000 -3.14135 3.14132 -0.00003 -3.14013 0.00103 0.00097 -3.14105 -0.00005 -3.14154 3.14132 -0.00017 3.14039 -0.00030 -0.00077 -3.14147 -3.14015 0.00064 0.00055 3.14134 3.13941 -0.00100 -0.00138 3.14139 -3.14048 0.00011 -0.00006 3.14054 3.13896 -0.00174 -0.00163 3.14086 -0.01214 3.13195 3.12610 -0.01299 2.10971 -1.03141 -2.11561 1.02646 -0.00277 3.13929 -3.14079 0.00035 0.00032 3.14146 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00005 -0.00011 -0.00004 0.00000 -0.00003 0.00007 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00001 -0.00010 0.00004 -0.00005 0.00008 -0.00030 -0.00022 -0.00038 -0.00030 -0.00018 -0.00014 -0.00016 -0.00012 -0.00016 -0.00012 0.00010 -0.00003 0.00006 -0.00007 2.67055 2.79416 2.34676 2.74439 2.62258 2.60760 2.05932 2.70223 2.07458 2.78196 2.05681 2.63367 2.07746 2.70613 2.08012 2.63175 2.07982 2.70882 2.08042 2.63261 2.07597 2.65618 2.08177 2.84432 2.09375 2.09367 2.08555 2.59692 2.07722 2.68207 2.08023 2.36928 2.36487 2.56551 1.87414 1.90113 2.08158 2.30047 1.89681 2.17171 2.21467 2.18316 2.03530 2.06473 1.90693 2.24115 2.13510 2.10976 1.84576 2.32766 2.15011 2.07103 2.06204 2.16845 2.06444 2.05030 2.16263 2.05328 2.06727 2.16482 2.06748 2.05088 2.15132 2.06247 2.06940 2.18413 2.06114 2.03792 1.93524 1.93533 1.95412 1.85616 1.88960 1.88984 2.17140 2.04538 2.06641 2.17695 2.07177 2.03446 3.18956 3.19015 3.13641 3.13435 3.14346 3.14083 3.14314 3.14014 -0.00007 -3.14121 -3.14159 0.00005 0.00005 -3.14129 3.14112 -0.00022 3.14151 0.00040 0.00049 -3.14062 -0.00002 -3.14137 3.14132 -0.00003 -3.14013 0.00103 0.00097 -3.14105 -0.00002 -3.14156 3.14134 -0.00019 3.14040 -0.00030 -0.00077 -3.14147 -3.14016 0.00066 0.00055 3.14136 3.13945 -0.00099 -0.00136 3.14138 -3.14046 0.00009 0.00000 3.14054 3.13886 -0.00170 -0.00169 3.14094 -0.01244 3.13173 3.12573 -0.01329 2.10953 -1.03155 -2.11577 1.02634 -0.00293 3.13917 -3.14070 0.00032 0.00038 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001433 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164821e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 14 15 15 16 16 17 18 19 3 7 7 4 5 6 21 8 22 7 23 9 24 10 25 11 26 12 27 13 28 17 29 15 30 31 32 16 33 18 34 19 20 20 1.4131 1.4787 1.2418 1.4523 1.3878 1.3799 1.0897 1.43 1.0978 1.4721 1.0884 1.3937 1.0993 1.432 1.1008 1.3927 1.1006 1.4335 1.1009 1.3931 1.0986 1.4056 1.1016 1.5051 1.108 1.1079 1.1036 1.3742 1.0992 1.4193 1.1008 1.2538 1.2515 1.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 3 3 6 3 3 8 4 4 7 1 1 2 5 5 9 8 8 10 9 9 11 10 10 12 11 11 13 12 12 17 15 15 15 30 30 31 14 14 16 15 15 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 7 4 5 5 6 21 21 8 22 22 7 23 23 2 6 6 9 24 24 10 25 25 11 26 26 12 27 27 13 28 28 17 29 29 30 31 32 31 32 32 16 33 33 18 34 34 107.3806 108.928 119.269 131.8029 108.678 124.4285 126.8935 125.0866 116.6155 118.2979 109.2613 128.4098 122.3289 120.8754 105.7521 133.3725 123.1916 118.6618 118.1467 124.2439 118.2835 117.4726 123.9105 117.6436 118.4459 124.0356 118.4581 117.5063 123.2602 118.1706 118.5692 125.1425 118.0963 116.7611 110.8816 110.8857 111.9629 106.3494 108.267 108.2807 124.4126 117.1921 118.3953 124.7315 118.7043 116.5642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 13 16 17 18 13 16 17 17 18 19 20 17 18 19 19 20 20 19 19 20 20 28 33 23 33 28 33 23 -1 -1 -1 -1 -2 -2 -2 182.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.7845 179.7059 179.5916 180.1094 179.9562 180.0899 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 7 7 3 3 1 1 5 5 1 1 4 4 3 3 21 21 3 3 22 22 4 4 23 23 5 5 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 30 30 31 31 32 32 14 14 33 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 3 3 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 15 15 16 16 16 4 5 2 6 6 21 6 21 8 22 8 22 7 23 7 23 9 24 9 24 1 2 1 2 10 25 10 25 11 26 11 26 12 27 12 27 13 28 13 28 17 29 17 29 15 34 15 34 16 33 16 33 16 33 18 34 18 -0.0042 -179.9781 -180.0007 0.0042 0.0026 -179.982 179.9721 -0.0125 179.996 0.0238 0.029 -179.9431 0.0001 -179.986 179.9842 -0.002 -179.9162 0.0593 0.0555 -179.969 -0.0026 -179.9968 179.9845 -0.0097 179.9313 -0.0173 -0.0442 -179.9929 -179.9175 0.0367 0.0315 179.9857 179.875 -0.0575 -0.0789 179.9886 -179.9362 0.0065 -0.0032 179.9396 179.849 -0.0997 -0.0935 179.9578 -0.6955 179.4477 179.1125 -0.7443 120.8772 -59.0956 -121.2155 58.8116 -0.159 179.8682 -179.9542 0.0199 0.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:14,15,16,18,20,19,17,13,12,11,10,9,8,5,4,6,3,7,2,1/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C2C2C2C2HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s2s6;s5;s8;s9;s10;s11;s12;;s14;s15;s13;s16;s17;s18s19;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301161 0.000000 1.387645 3.367793 0.000000 2.303563 3.390944 1.420093 0.000000 2.394792 4.610786 1.337753 2.466094 0.000000 2.335993 2.376933 2.237992 1.325263 3.528863 0.000000 1.372189 1.220695 2.181282 2.221330 3.471109 1.465548 0.000000 3.736179 5.814642 2.450194 2.983590 1.444979 4.271866 4.613904 0.000000 4.843899 7.030984 3.674673 4.324847 2.449114 5.606529 5.855906 1.341677 0.000000 6.164598 8.265076 4.901706 5.276022 3.793347 6.599057 7.060560 2.451523 1.446894 0.000000 7.295762 9.468875 6.103075 6.584889 4.900978 7.902833 8.281166 3.678237 2.451864 1.342097 0.000000 8.605950 10.715317 7.352645 7.665970 6.221799 8.990994 9.508932 4.902459 3.795993 2.450939 1.448648 0.000000 9.787594 11.946200 8.578411 8.966111 7.392993 10.291163 10.750307 6.136768 4.944111 3.703462 2.492958 1.341241 0.000000 17.846461 19.694742 16.489085 16.349087 15.571861 17.580392 18.480666 14.145715 13.286286 11.848299 11.068822 9.625290 8.893857 0.000000 16.401633 18.281843 15.051444 14.953508 14.111953 16.200404 17.065293 12.691479 11.810522 10.375871 9.580525 8.138391 7.409674 1.493370 0.000000 15.907517 17.860681 14.576925 14.571595 13.576120 15.846232 16.640078 12.173975 11.217083 9.795957 8.904529 7.464292 6.615751 2.498687 1.339779 0.000000 11.051852 13.157747 9.797542 10.063876 8.665314 11.385760 11.948764 7.347485 6.230160 4.896457 3.810388 2.446754 1.421678 7.486550 6.007942 5.194092 0.000000 14.556077 16.544992 13.238518 13.288725 12.209550 14.577770 15.324542 10.819941 9.831714 8.420754 7.497578 6.062410 5.195194 3.807747 2.410453 1.420563 3.773532 0.000000 12.150154 14.215355 10.869368 11.053446 9.775179 12.367047 13.000124 8.425171 7.358106 5.985747 4.970046 3.562492 2.622391 6.304121 4.834566 3.993364 1.200730 2.572805 0.000000 13.425741 15.448413 12.122743 12.229335 11.065819 13.530436 14.229367 9.691166 8.670243 7.272716 6.313503 4.886399 3.994401 4.963365 3.515919 2.621353 2.572741 1.200794 1.372012 0.000000 3.343328 4.396731 2.241945 1.077679 2.879819 2.121831 3.267871 2.853051 4.142588 4.828720 6.169229 7.105073 8.434615 15.468203 14.096128 13.759962 9.437981 12.511819 10.367231 11.489444 0.000000 2.628855 4.928784 2.093537 3.425577 1.087245 4.321489 3.927576 2.174105 2.684078 4.129312 5.024752 6.434836 7.489432 15.965099 14.487463 13.886331 8.835015 12.493037 9.990174 11.321161 3.949791 0.000000 3.363494 2.786812 3.290309 2.166671 4.545808 1.075546 2.270544 5.142148 6.483659 7.357777 8.686582 9.685707 11.008361 17.940890 16.596855 16.304194 12.032407 15.078070 12.961242 14.071625 2.595746 5.381959 0.000000 4.093495 5.902955 2.707978 2.680467 2.185481 4.002412 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2.147402 9.485481 7.984350 7.397018 2.733778 6.030820 3.689371 4.875890 7.272364 6.888186 9.973147 5.006766 4.736480 2.508300 3.136370 0.000000 9.892671 12.250936 8.852207 9.592199 7.521285 10.926609 11.163367 6.437320 5.083060 4.098000 2.707614 2.144734 1.101625 9.686879 8.240724 7.209375 2.140954 5.819121 3.286385 4.592575 9.255365 7.434521 11.805578 6.823351 4.955298 4.682807 2.465307 3.112998 0.000000 18.736351 20.857235 17.399881 17.473183 16.384607 18.816206 19.628339 14.983246 14.042138 12.623548 11.761515 10.334187 9.601934 1.107964 2.163765 3.275118 8.215496 4.512578 6.996353 5.691250 16.650859 16.753794 19.317287 14.695365 14.475384 12.280054 12.278827 9.900437 10.248738 0.000000 18.740068 20.860566 17.402104 17.473136 16.387689 18.816480 19.630844 14.984758 14.044908 12.624677 11.764379 10.335511 9.605674 1.107925 2.163787 3.276948 8.218295 4.514301 6.998682 5.693164 16.649086 16.758851 19.316392 14.694508 14.480525 12.278359 12.284399 9.898502 10.255329 1.773745 0.000000 18.905511 21.103520 17.609937 17.808110 16.511849 19.173858 19.889117 15.140696 14.094398 12.700567 11.704713 10.292625 9.381925 1.103625 2.173935 2.696813 7.977958 4.115521 6.724181 5.366665 17.049272 16.784282 19.748652 14.961808 14.416708 12.486480 12.094344 10.015262 9.885161 1.792239 1.792361 0.000000 16.292424 18.402100 14.946580 15.007613 13.949231 16.352538 17.170339 12.538513 11.630611 10.202314 9.402877 7.970950 7.364248 2.232905 1.099218 2.129212 6.010886 2.712929 4.852928 3.666881 14.185123 14.351072 16.858775 12.229729 12.113715 9.820043 9.997537 7.464594 8.127926 2.599873 2.598262 3.140467 0.000000 16.956328 19.218410 15.715591 16.053160 14.542572 17.431618 18.029045 13.219295 12.080042 10.733675 9.624675 8.258687 7.205966 2.767397 2.133885 1.100812 5.829185 2.150242 4.600514 3.293752 15.381532 14.719008 18.091644 13.164416 12.295671 10.665989 9.897631 8.157905 7.589636 3.541698 3.544655 2.453271 3.101371 0.000000 1.6717852 0.0451797 0.0440032 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= 197 197 198 198 198 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 7005 LenP2D= 22520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.15D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.080273582685 -843.188441334319 -0.108167751633 -843.243553321569 -0.055111987250 -841.036785403030 2.206767918538 -843.097616609046 -2.060831206016 -843.315541350889 -0.217924741843 -843.381104219184 -0.065562868295 -843.426861993476 -0.045757774292 -843.429392861546 -0.002530868070 -843.430626342431 -0.001233480885 -843.430851657506 -0.000225315075 -843.430875859201 -0.000024201695 -843.430808465436 0.000067393765 -843.430805969668 0.000002495768 -843.430808830703 -0.000002861035 -843.430808866248 -0.000000035545 -843.430808882722 -0.000000016474 -843.430808884143 -0.000000001421 -843.430808884234 -0.000000000092 -843.430808884240 -0.000000000006 -843.430808884256 -0.000000000016 -843.430808884 21 8.407445236333e+02 -4.153401889636e+03 1.373948588247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95648121e+00 -7.56775203e-01 7.05005048e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009080624 0.028858118 0.003428976 -0.048090494 0.013688533 0.002739008 0.014207063 -0.000746394 -0.000410311 0.040361627 -0.018506562 -0.003204740 0.032473518 0.022416798 0.002149196 -0.025050279 -0.005991190 -0.000286027 -0.028828862 -0.048095933 -0.005344049 -0.035874190 -0.012438352 -0.000800011 0.036433002 0.014089963 0.000968913 -0.036475809 -0.010953680 -0.000600706 0.041769300 0.017120399 0.001335717 -0.035382907 -0.023928116 -0.002005717 0.036390530 0.018129720 0.001421658 -0.000341672 0.001399546 -0.000896716 0.015008091 -0.019145688 0.009245694 -0.018357403 0.017424739 -0.007268498 -0.089739779 0.031965702 0.006086574 0.078539000 -0.026280728 -0.007760355 0.090212336 -0.032632059 -0.006006385 -0.087473272 0.033484524 0.005458455 0.010673395 0.001111257 -0.000091965 -0.000813138 0.006841901 0.000876964 -0.007538953 -0.005233371 -0.000501015 0.000348082 -0.007954733 -0.001008819 -0.001235740 0.007970352 0.001013860 0.001727886 -0.007851308 -0.001010269 -0.002622570 0.008408081 0.001098895 0.000879641 -0.006935981 -0.000906834 -0.000596877 0.009621569 0.000966840 0.005085721 -0.002637362 0.007029236 0.002184148 -0.008724018 -0.000686392 0.003098888 0.003315849 -0.003746225 -0.005938560 -0.002170641 0.003921400 0.005887653 0.004379067 -0.005206352 0.090212336 0.023723836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.469310778828 -843.469319439900 -0.000008661072 -843.469319081440 0.000000358460 -843.469319488063 -0.000000406623 -843.469319486493 0.000000001570 -843.469319495935 -0.000000009442 -843.469319497717 -0.000000001781 -843.469319497866 -0.000000000150 -843.469319497909 -0.000000000043 -843.469319497884 0.000000000025 -843.469319498 10 8.390537004271e+02 -4.102330929930e+03 1.349498423412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 2818572288 MDV= 2477619856 LenX= 2477619856 LenY= 2477567431 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814046 -18.764560 -10.026604 -9.985157 -9.944506 -9.943602 -9.941079 -9.938163 -9.938011 -9.937627 -9.936451 -9.935795 -9.934881 -9.934645 -9.934636 -9.933274 -9.933224 -9.931742 -9.930669 -9.911241 -1.011769 -0.950626 -0.775636 -0.762558 -0.755078 -0.751249 -0.733937 -0.717536 -0.692689 -0.671453 -0.645250 -0.619335 -0.587713 -0.563533 -0.546737 -0.528085 -0.525131 -0.518517 -0.512342 -0.478560 -0.465305 -0.457755 -0.435925 -0.419078 -0.412948 -0.410582 -0.407641 -0.390855 -0.384819 -0.373305 -0.365061 -0.364442 -0.359750 -0.345093 -0.341822 -0.335860 -0.335607 -0.333956 -0.324299 -0.321988 -0.309881 -0.302557 -0.277513 -0.270875 -0.246745 -0.233785 -0.222803 -0.213746 -0.181522 -0.136690 -0.099566 -0.065610 -0.060098 -0.030318 0.004139 0.011995 0.036756 0.043809 0.063193 0.071619 0.074094 0.082739 0.087811 0.096886 0.102667 0.110591 0.110877 0.116577 0.124677 0.129193 0.135152 0.140210 0.143455 0.148259 0.150772 0.152435 0.160664 0.160971 0.168171 0.174626 0.198326 0.208531 0.228756 0.236863 0.237438 0.240946 0.242846 0.249176 0.249689 0.260081 0.261412 0.264150 0.268699 0.272454 0.278752 0.282017 0.288102 0.297456 0.298146 0.298746 0.302599 0.311396 0.313498 0.318145 0.322534 0.325440 0.328610 0.329659 0.352209 0.356217 0.361164 0.364538 0.371489 0.374858 0.381872 0.388603 0.390326 0.407197 0.408589 0.409187 0.420371 0.422585 0.436316 0.444664 0.450468 0.462505 0.463712 0.470129 0.480221 0.492305 0.500095 0.504913 0.527444 0.540483 0.546254 0.553110 0.566362 0.578673 0.613645 0.619676 0.624008 0.650045 0.650807 0.672707 0.715400 0.722426 0.727283 0.744434 0.764428 0.786061 0.798884 0.810916 0.815531 0.836354 0.846406 0.858437 0.870945 0.880924 0.892627 0.900986 0.917004 0.929121 0.938299 0.958592 0.967912 0.988141 1.014055 1.033635 1.037661 1.047644 1.093877 1.095690 1.127675 1.146927 1.153947 1.204583 1.231418 1.263527 1.280195 1.288418 1.306529 1.313482 1.344979 1.362815 1.369622 1.398685 1.655185 1.729581 22.226138 22.317405 22.414712 22.420414 22.456891 22.465582 22.492477 22.507970 22.560904 22.604578 22.654428 22.674390 22.686266 22.710539 22.734354 22.745962 22.807568 22.831728 41.519540 41.537435 29.115585 29.116940 15.957113 15.955595 15.954268 15.955559 15.950869 15.949479 15.953509 15.954312 15.957892 15.953908 15.957279 15.954936 15.954702 15.955286 15.955112 15.955089 15.955076 15.956681 2.435356 2.739104 1.563060 1.675966 1.631646 1.665455 1.667426 1.671463 1.696853 1.663347 1.660315 1.746804 1.655298 1.624109 1.642509 1.294337 1.369875 1.520112 1.467866 1.301476 1.210213 1.183646 1.467145 1.335041 1.547770 1.399995 1.146077 1.268056 0.937118 2.065995 1.946801 1.310720 1.285490 1.287002 1.057213 1.235681 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13247 0.85916 0.96044 0.90789 0.97937 1.17331 1.24166 0.17406 0.37038 0.46980 1.13256 0.85911 0.98365 0.84377 1.06318 1.28858 1.01504 0.21552 0.41405 0.36286 1.17445 0.81398 0.77488 0.34831 0.82136 0.88623 0.82474 -0.12397 -0.08685 0.21039 1.17440 0.81408 0.76035 0.51945 0.94712 0.91301 0.75242 0.07722 0.09052 0.23819 1.17437 0.81403 0.75469 0.54507 0.91458 0.94730 0.75479 0.01576 0.14130 0.23628 1.17437 0.81415 0.75554 0.52767 0.91356 0.92095 0.78279 0.02197 0.16418 0.25148 1.17465 0.81396 0.80251 0.26923 0.84094 0.83878 0.75950 0.05911 0.15437 0.17185 1.17440 0.81405 0.75764 0.50994 0.91571 0.93184 0.75894 0.01557 0.07672 0.24448 1.17444 0.81401 0.76131 0.51265 0.92374 0.93104 0.73998 0.01288 0.08532 0.23933 1.17442 0.81403 0.75947 0.51306 0.92163 0.92975 0.74953 0.03158 0.09437 0.24404 1.17443 0.81405 0.76172 0.50557 0.92267 0.93050 0.74381 0.02026 0.08305 0.24225 1.17444 0.81401 0.76214 0.50652 0.91410 0.93545 0.74320 0.01670 0.10507 0.23115 1.17435 0.81409 0.75191 0.53465 0.90064 0.93999 0.78233 0.06141 0.09910 0.25146 1.17421 0.81438 0.72644 0.71325 0.87208 0.93435 0.92227 0.13587 0.22776 0.21438 1.17452 0.81409 0.76380 0.49644 0.90932 0.92787 0.71019 0.03415 0.07576 0.22571 1.17436 0.81411 0.75245 0.50272 0.88942 0.93811 0.80263 0.11750 0.04477 0.25043 1.17447 0.81382 0.75511 0.34524 0.94879 0.80297 0.79904 -0.02472 0.15636 0.20062 1.17450 0.81383 0.75727 0.36451 0.94512 0.80716 0.78409 -0.05733 0.18423 0.19735 1.17436 0.81395 0.74982 0.25951 0.94253 0.84347 0.81349 0.04151 0.19092 0.18489 1.17435 0.81396 0.74744 0.24985 0.94308 0.83665 0.82929 0.03586 0.19328 0.19112 0.51150 0.23649 0.50885 0.23526 0.50768 0.21992 0.51570 0.26081 0.51372 0.25798 0.51416 0.25740 0.51383 0.26065 0.51312 0.23880 0.50806 0.25615 0.50472 0.25985 0.50476 0.25988 0.50966 0.26212 0.51354 0.24567 0.50875 0.25201 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 31 32 33 34 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.268558 -0.178331 0.356463 -0.286774 -0.298174 -0.326659 0.115064 -0.199272 -0.194677 -0.231895 -0.198316 -0.202775 -0.309917 -0.735003 -0.131846 -0.286499 0.028291 0.029262 -0.014465 -0.014867 0.252014 0.255890 0.272398 0.223486 0.228297 0.228440 0.225520 0.248078 0.235783 0.235425 0.235365 0.228226 0.240786 0.239241 0.00000 3.54888399e+00 -1.12850107e+00 5.81524304e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0204 -2.8684 0.1478 9.4666 -149.9530 -99.6595 -123.2594 4.4573 0.2064 -0.9388 -25.6624 24.6311 1.0312 4.4573 0.2064 -0.9388 1446.0104 0.8333 -4.6115 -10.7266 -253.5367 15.1370 -19.7479 0.4307 -1.1470 -2.1929 -31123.2415 -855.8212 -142.4847 -16.2595 -26.4203 218.2612 14.3524 -86.0161 20.8703 -4377.1322 -5079.3222 -195.2105 -35.9227 -24.9092 55.5717 0 -843.4693195 6.432E-9 1.316E-5 -19.079349,18.312657,0.7666921,3.3138644,0.1534603,-0.6979567 C01 [X(C18H14O2)] 3.548884 -1.1285011 0.0581524 @ -0.000031198 0.000007732 -0.000001324 -0.000000446 -0.000012350 -0.000001697 0.000019594 -0.000060554 0.000002523 0.000011366 0.000045787 -0.000001922 0.000009711 0.000010416 0.000000207 -0.000020478 -0.000012791 -0.000003822 0.000017842 0.000032373 0.000004877 -0.000005233 0.000000314 0.000000651 0.000001994 0.000006011 0.000000252 0.000000689 -0.000007157 0.000001803 0.000000387 0.000000907 0.000003760 -0.000004899 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AuxInfo=1/0/N:14,15,16,18,20,19,17,13,12,11,10,9,8,5,4,6,3,7,2,1/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C2C2C2C2HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s2s6;s5;s8;s9;s10;s11;s12;;s14;s15;s13;s16;s17;s18s19;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000131570 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:14,15,16,18,20,19,17,13,12,11,10,9,8,5,4,6,3,7,2,1/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C2C2C2C2HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s2s6;s5;s8;s9;s10;s11;s12;;s14;s15;s13;s16;s17;s18s19;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-644.inp" -scrdir="/scratch/" chk=000131570-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131570 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 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 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| 0.000051 0.000017 0.047636 0.021386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.3094891801 228 536 228 69 69 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 34 34 34 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 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:14,15,16,18,20,19,17,13,12,11,10,9,8,5,4,6,3,7,2,1/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C2C2C2C2HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s2s6;s5;s8;s9;s10;s11;s12;;s14;s15;s13;s16;s17;s18s19;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369263 0.000000 1.413134 3.503088 0.000000 2.331869 3.548619 1.452311 0.000000 2.416739 4.740456 1.387809 2.592721 0.000000 2.352794 2.494044 2.301487 1.379880 3.664985 0.000000 1.478700 1.241840 2.330644 2.326249 3.645799 1.472130 0.000000 3.766630 6.000364 2.500450 3.179042 1.429961 4.491171 4.827481 0.000000 4.897869 7.220114 3.773960 4.570940 2.483770 5.868823 6.096336 1.393677 0.000000 6.224386 8.494485 4.997842 5.546188 3.815846 6.907002 7.325204 2.497825 1.432020 0.000000 7.389346 9.712053 6.248878 6.902306 4.976763 8.249941 8.577780 3.779637 2.493078 1.392662 0.000000 8.702079 10.987932 7.493401 7.992714 6.286282 9.365246 9.820980 4.993611 3.822352 2.495795 1.433453 0.000000 9.875250 12.198873 8.729438 9.315960 7.463776 10.680038 11.059682 6.245846 4.980206 3.773607 2.487165 1.393114 0.000000 18.368284 20.521033 17.044540 17.166126 15.996903 18.520525 19.295932 14.603120 13.622160 12.207521 11.297079 9.867988 9.076251 0.000000 16.871171 19.034119 15.552678 15.697729 14.496044 17.057132 17.811677 13.105183 12.117446 10.703731 9.794106 8.364225 7.594308 1.505146 0.000000 16.266179 18.492154 14.991457 15.256151 13.862946 16.630229 17.287934 12.508109 11.428070 10.047360 9.019123 7.614978 6.685157 2.547929 1.374240 0.000000 11.169748 13.467511 9.976014 10.459080 8.753057 11.835116 12.304401 7.476935 6.275324 4.979377 3.800452 2.484091 1.405588 7.674836 6.197772 5.281163 0.000000 14.874241 17.114962 13.612315 13.916768 12.466679 15.294110 15.917278 11.122504 10.022864 8.651145 7.603809 6.205015 5.267464 3.873135 2.474947 1.419287 3.862797 0.000000 12.363658 14.641752 11.142121 11.556621 9.948053 12.936133 13.464510 8.642051 7.480700 6.147918 5.026354 3.661799 2.658614 6.434014 4.967571 4.027400 1.253790 2.609039 0.000000 13.666671 15.924727 12.421864 12.774588 11.254659 14.154068 14.735662 9.925930 8.799638 7.442667 6.365001 4.977636 4.016029 5.096258 3.651619 2.669957 2.611381 1.251456 1.357600 0.000000 3.373816 4.583753 2.255292 1.089746 2.996573 2.212932 3.385586 3.075747 4.429721 5.157804 6.548080 7.498835 8.863918 16.367907 14.916616 14.543974 9.918869 13.234552 10.959704 12.128871 0.000000 2.582778 4.935896 2.120457 3.517088 1.097821 4.389110 4.017867 2.176783 2.720681 4.151278 5.095630 6.492256 7.538451 16.333124 14.828027 14.106493 8.891129 12.694231 10.121902 11.459090 4.055825 0.000000 3.393989 2.907065 3.365043 2.225965 4.702617 1.088421 2.250684 5.404815 6.796903 7.738070 9.107790 10.149953 11.494126 19.052522 17.609537 17.253041 12.595086 15.944858 13.656399 14.836192 2.710366 5.468665 0.000000 4.160931 6.172530 2.760283 2.897747 2.182053 4.277355 4.941914 1.099347 2.143923 2.726539 4.115906 5.112399 6.458172 14.355312 12.873457 12.384054 7.567464 11.033070 8.658893 9.881405 2.432270 3.141445 5.038221 0.000000 4.975354 7.344295 4.094246 5.147411 2.707630 6.341794 6.320357 2.146584 1.100757 2.171803 2.722690 4.154239 5.093579 14.019630 12.516749 11.726183 6.469333 10.308220 7.713581 9.063129 5.201764 2.479395 7.343874 3.111609 0.000000 6.472675 8.618619 5.135027 5.391754 4.159365 6.771531 7.402871 2.732655 2.173590 1.100595 2.147325 2.728119 4.117131 11.909623 10.418483 9.892425 5.115295 8.535952 6.172166 7.383478 4.803732 4.731722 7.487976 2.498484 3.132652 0.000000 7.438869 9.802444 6.445558 7.295129 5.090616 8.590876 8.736271 4.116195 2.725125 2.147721 1.100912 2.173587 2.712500 11.776668 10.287438 9.397609 4.117463 7.979922 5.370976 6.728478 7.091723 4.969356 9.520989 4.692404 2.490029 3.115689 0.000000 8.892953 11.096166 7.597454 7.898742 6.511793 9.278221 9.891125 5.126639 4.167576 2.737864 2.179097 1.098555 2.147402 9.485481 7.984350 7.397018 2.733778 6.030820 3.689371 4.875890 7.272364 6.888186 9.973147 5.006766 4.736480 2.508299 3.136370 0.000000 9.892672 12.250936 8.852208 9.592200 7.521285 10.926609 11.163368 6.437320 5.083060 4.098001 2.707614 2.144734 1.101624 9.686878 8.240724 7.209374 2.140953 5.819120 3.286384 4.592574 9.255365 7.434521 11.805578 6.823351 4.955298 4.682807 2.465307 3.112998 0.000000 18.736351 20.857234 17.399881 17.473183 16.384606 18.816206 19.628339 14.983245 14.042137 12.623547 11.761515 10.334186 9.601934 1.107964 2.163764 3.275118 8.215496 4.512578 6.996353 5.691250 16.650858 16.753793 19.317286 14.695365 14.475384 12.280054 12.278827 9.900437 10.248737 0.000000 18.740068 20.860565 17.402105 17.473136 16.387688 18.816481 19.630845 14.984758 14.044908 12.624677 11.764379 10.335511 9.605674 1.107925 2.163787 3.276948 8.218295 4.514301 6.998682 5.693164 16.649086 16.758851 19.316392 14.694508 14.480525 12.278358 12.284399 9.898502 10.255329 1.773745 0.000000 18.905511 21.103519 17.609937 17.808110 16.511848 19.173857 19.889117 15.140696 14.094397 12.700566 11.704713 10.292625 9.381925 1.103625 2.173934 2.696813 7.977957 4.115520 6.724181 5.366665 17.049272 16.784282 19.748651 14.961808 14.416708 12.486479 12.094343 10.015262 9.885160 1.792239 1.792362 0.000000 16.292424 18.402099 14.946580 15.007612 13.949230 16.352538 17.170339 12.538513 11.630611 10.202313 9.402877 7.970950 7.364248 2.232905 1.099218 2.129212 6.010885 2.712929 4.852928 3.666881 14.185123 14.351072 16.858774 12.229729 12.113715 9.820042 9.997536 7.464593 8.127925 2.599873 2.598263 3.140468 0.000000 16.956329 19.218410 15.715592 16.053160 14.542572 17.431618 18.029046 13.219295 12.080042 10.733676 9.624676 8.258687 7.205966 2.767396 2.133885 1.100811 5.829185 2.150243 4.600515 3.293753 15.381532 14.719008 18.091645 13.164417 12.295672 10.665989 9.897631 8.157905 7.589636 3.541697 3.544654 2.453270 3.101371 0.000000 C18H14O2 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 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:14,15,16,18,20,19,17,13,12,11,10,9,8,5,4,6,3,7,2,1/CRV:2.3,3.3,4.2,5.2,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:34OO1C3C3C3C3C3C3C3C3C3C3C3CC3C3C2C2C2C2HHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s1s2s6;s5;s8;s9;s10;s11;s12;;s14;s15;s13;s16;s17;s18s19;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6717852 0.0451797 0.0440032 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= 11026 NPrTT= 57078 LenC2= 7005 LenP2D= 22520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.15D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 197 197 197 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -843.153512991724 -843.244545571212 -0.091032579488 -843.268425423731 -0.023879852519 -842.889631334548 0.378794089183 -843.438509798784 -0.548878464236 -843.441001007263 -0.002491208478 -843.464506219009 -0.023505211746 -843.468775890716 -0.004269671707 -843.469267414763 -0.000491524047 -843.469302894220 -0.000035479457 -843.469321706060 -0.000018811841 -843.469314533005 0.000007173055 -843.469310429940 0.000004103065 -843.469314845986 -0.000004416046 -843.469314908732 -0.000000062746 -843.469314958905 -0.000000050173 -843.469314980413 -0.000000021508 -843.469314981358 -0.000000000946 -843.469314981552 -0.000000000194 -843.469314981551 0.000000000001 -843.469314981548 0.000000000004 -843.469314982 21 8.390537243099e+02 -4.102330997190e+03 1.349498468718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789403. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.59D+04 1.58D+02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 4.67D+03 1.49D+01. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.26D+01 4.83D-01. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.47D-02 1.27D-02. 79 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.47D-06 2.07D-04. 16 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.31D-10 2.09D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.32D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.13D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 594.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1508.967 33.434 191.065 -0.219 -0.313 82.577 5026.572 358.685 458.710 -0.867 -0.603 117.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486S 2017-07-16T08:35:47.000+02:00 -18.81405 -18.76456 -10.02660 -9.98516 -9.94451 -9.94360 -9.94108 -9.93816 -9.93801 -9.93763 -9.93645 -9.93579 -9.93488 -9.93464 -9.93463 -9.93327 -9.93322 -9.93174 -9.93067 -9.91124 -1.01177 -0.95063 -0.77564 -0.76256 -0.75508 -0.75125 -0.73394 -0.71754 -0.69269 -0.67145 -0.64525 -0.61933 -0.58771 -0.56353 -0.54674 -0.52808 -0.52513 -0.51852 -0.51234 -0.47856 -0.46530 -0.45775 -0.43592 -0.41908 -0.41295 -0.41058 -0.40764 -0.39085 -0.38482 -0.37330 -0.36506 -0.36444 -0.35975 -0.34509 -0.34182 -0.33586 -0.33561 -0.33396 -0.32430 -0.32199 -0.30988 -0.30256 -0.27751 -0.27087 -0.24674 -0.23378 -0.22280 -0.21374 -0.18152 -0.13669 -0.09957 -0.06561 -0.06010 -0.03032 0.00414 0.01199 0.03676 0.04381 0.06319 0.07162 0.07410 0.08274 0.08781 0.09689 0.10267 0.11059 0.11088 0.11658 0.12468 0.12919 0.13515 0.14021 0.14346 0.14826 0.15077 0.15243 0.16066 0.16097 0.16817 0.17463 0.19832 0.20853 0.22876 0.23687 0.23744 0.24095 0.24284 0.24918 0.24969 0.26008 0.26141 0.26415 0.26870 0.27246 0.27875 0.28202 0.28811 0.29745 0.29814 0.29875 0.30260 0.31139 0.31351 0.31814 0.32253 0.32544 0.32861 0.32966 0.35220 0.35622 0.36116 0.36454 0.37149 0.37486 0.38187 0.38860 0.39033 0.40720 0.40859 0.40918 0.42037 0.42259 0.43632 0.44467 0.45047 0.46251 0.46372 0.47013 0.48022 0.49231 0.50010 0.50492 0.52744 0.54049 0.54626 0.55311 0.56636 0.57867 0.61365 0.61968 0.62401 0.65005 0.65081 0.67271 0.71541 0.72243 0.72729 0.74443 0.76442 0.78606 0.79888 0.81091 0.81553 0.83636 0.84641 0.85844 0.87095 0.88093 0.89263 0.90098 0.91700 0.92912 0.93829 0.95859 0.96791 0.98813 1.01405 1.03364 1.03765 1.04764 1.09388 1.09569 1.12766 1.14693 1.15394 1.20458 1.23142 1.26353 1.28020 1.28842 1.30653 1.31348 1.34497 1.36280 1.36962 1.39868 1.65518 1.72958 22.22614 22.31741 22.41471 22.42041 22.45689 22.46558 22.49248 22.50797 22.56090 22.60457 22.65443 22.67439 22.68627 22.71054 22.73435 22.74596 22.80757 22.83173 41.51954 41.53744 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 31 32 33 34 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.268555 -0.178331 0.356447 -0.286787 -0.298171 -0.326644 0.115069 -0.199273 -0.194677 -0.231896 -0.198319 -0.202778 -0.309924 -0.735008 -0.131836 -0.286478 0.028315 0.029258 -0.014490 -0.014869 0.252022 0.255891 0.272391 0.223488 0.228300 0.228442 0.225523 0.248079 0.235784 0.235428 0.235367 0.228225 0.240777 0.239231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.268555 -0.178331 0.356447 -0.034765 -0.042280 -0.054253 0.115069 0.024216 0.033622 -0.003455 0.027204 0.045301 -0.074141 -0.035988 0.108941 -0.047247 0.028315 0.029258 -0.014490 -0.014869 0.00000 -3.56993357e+00 1.06145578e+00 -1.06296850e-02 1.50896705e+03 3.34339660e+01 1.91065124e+02 -2.19047694e-01 -3.13432887e-01 8.25765278e+01 -0.0011 -0.0005 0.0013 1.7910 2.1281 6.4409 13.7945 22.6089 28.9804 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 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|A|A|A|A|A|A|A|A|A|A|A|A 13.7167 22.4467 28.9352 40.1065 47.3808 79.0160 79.2313 94.3318 125.3910 136.4730 159.4617 167.0946 174.5719 213.9381 215.8465 263.0187 268.0404 285.6064 316.6435 317.6906 365.2915 367.4326 398.1320 412.6973 440.8672 460.5521 486.8499 502.0861 509.2004 549.4552 571.1208 592.7899 669.9120 690.0842 728.7966 733.3721 774.4189 795.9198 801.3752 833.2929 874.4498 881.9022 894.1767 909.0052 913.8437 913.9424 917.8025 953.0125 960.6152 1009.3508 1037.7380 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