Gaussian 09 GINC-KIMIK2133 CBGUSER 000083367 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8014.inp" -scrdir="/scratch/" chk=000083367.chk nprocshared=8 mem=31GB #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 000083367 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 25 3 4 5 6 7 13 14 15 16 17 18 19 20 21 22 8 9 10 23 11 24 12 26 12 27 28 1.4215 0.969 1.5581 1.5447 1.5459 1.5396 1.5114 1.1001 1.0987 1.0946 1.096 1.096 1.0956 1.096 1.0955 1.095 1.0963 1.3851 1.3851 1.3948 1.0861 1.3949 1.084 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 5 2 2 2 7 7 13 1 1 1 2 2 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 25 4 5 6 5 6 6 7 13 14 13 14 14 2 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 26 26 12 27 27 11 28 28 108.9021 112.5696 107.2776 111.4153 108.8417 108.6699 107.93 116.7802 108.8454 110.1443 107.9141 108.4873 103.8731 111.0695 108.7673 107.1475 112.3136 110.4442 106.877 111.1724 111.6705 111.0468 107.7014 107.5626 107.4922 111.2455 111.6936 111.0253 108.1132 107.5123 107.0475 119.2865 119.2974 121.4161 119.2939 121.3465 119.3594 119.2892 121.9979 118.7013 120.0038 120.0096 119.9867 120.003 120.0123 119.9841 119.994 120.0039 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 13 13 14 14 3 3 9 9 3 3 8 8 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 15 16 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 64.0303 -60.0691 -175.2657 -60.294 177.2722 64.0022 -179.9997 57.5666 -55.7034 62.0762 -60.3576 -173.6275 -59.6396 62.4194 -178.3779 59.1553 -178.7857 -59.5829 176.4557 -61.4852 57.7175 178.4732 58.1573 -61.8067 56.4112 -63.9047 176.1312 -61.3586 178.3255 58.3615 53.0677 -67.8401 172.7585 177.6571 56.7493 -62.6521 -64.4625 174.6296 55.2283 -90.01 90.0022 32.9062 -147.0816 144.8554 -35.1324 -179.9958 -0.1514 -0.0083 179.8362 179.9987 1.2517 0.0112 -178.7358 0.0019 179.9587 -179.8456 0.1112 -0.0077 -179.7194 178.7808 -0.9308 0.0013 179.9228 -179.9555 -0.034 0.0016 -179.9199 179.7133 -0.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 27328 LenC2= 5229 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.62D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00244 0.00278 0.00302 0.00371 0.00834 0.01661 0.02150 0.02157 0.02158 0.02160 0.02188 0.02227 0.02282 0.02361 0.04184 0.04643 0.04859 0.05271 0.05339 0.05428 0.05503 0.05522 0.05556 0.05666 0.06287 0.09746 0.11739 0.13177 0.13904 0.14752 0.15060 0.15433 0.15879 0.15969 0.15997 0.15999 0.16003 0.16012 0.16036 0.16046 0.16189 0.16317 0.16530 0.21968 0.22013 0.22376 0.23093 0.24212 0.25800 0.27633 0.28288 0.28553 0.29680 0.32014 0.33810 0.33851 0.34054 0.34111 0.34143 0.34168 0.34215 0.34255 0.34423 0.34767 0.35265 0.35269 0.35325 0.35429 0.35510 0.40409 0.42361 0.42976 0.46124 0.46507 0.48232 0.48957 0.53336 RFO step: Lambda=-1.78278047D-07. 1 2 3 0.00179449 0.00000133 0.00000000 0.00000106 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.77998 1.87078 2.97711 2.93696 2.92988 2.93013 2.87927 2.09369 2.09134 2.09769 2.08790 2.09063 2.08756 2.09122 2.09079 2.08812 2.09136 2.68647 2.68749 2.66932 2.07147 2.67118 2.07841 2.67290 2.07132 2.67060 2.07102 2.07038 1.88952 1.93879 1.87570 1.95024 1.90779 1.87624 1.91503 2.04096 1.86503 1.87199 1.91526 1.90142 1.86084 1.98182 1.93090 1.82994 1.91636 1.90736 1.89387 1.93450 1.92377 1.94050 1.88440 1.88280 1.89626 1.93472 1.95419 1.92652 1.88857 1.87801 1.87918 2.12698 2.10274 2.05337 2.11472 2.08385 2.08443 2.11984 2.08256 2.07945 2.10058 2.08983 2.09274 2.09495 2.09184 2.09634 2.08243 2.10038 2.10023 1.44979 -0.71410 -2.75254 -0.84294 -2.99585 1.29731 -2.92911 1.20117 -0.78886 1.25229 -0.90062 -2.89064 -0.97080 1.20097 -3.00683 1.09610 -3.01532 -0.93993 -3.10944 -0.93768 1.13771 -3.00655 1.19146 -0.91244 1.17078 -0.91439 -3.01829 -0.88264 -2.96781 1.21147 1.03071 -1.08011 3.10984 -3.12092 1.05145 -1.04179 -1.04793 3.12444 1.03121 -1.33670 1.81987 0.79024 -2.33638 2.82151 -0.30510 3.12750 -0.03471 -0.02867 3.09231 -3.12715 0.07062 0.02880 -3.05661 0.00642 3.13866 -3.11456 0.01769 -0.00657 -3.13643 3.07894 -0.05092 0.01664 3.14012 -3.11559 0.00789 -0.01655 -3.14002 3.11328 -0.01019 0.00006 -0.00005 0.00005 -0.00003 0.00003 -0.00006 0.00008 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00005 -0.00003 0.00010 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00007 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00020 0.00002 -0.00011 0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00010 0.00012 -0.00008 0.00009 -0.00007 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00031 -0.00012 -0.00017 -0.00019 0.00006 0.00009 0.00019 -0.00022 -0.00015 -0.00004 0.00030 -0.00013 -0.00012 0.00001 -0.00003 0.00032 -0.00010 -0.00010 0.00014 -0.00002 0.00007 0.00008 -0.00019 -0.00009 0.00004 -0.00004 0.00007 0.00013 -0.00005 -0.00016 -0.00027 0.00018 0.00009 -0.00002 0.00005 -0.00003 -0.00006 0.00035 -0.00030 -0.00005 0.00009 -0.00004 0.00002 0.00008 -0.00009 0.00002 0.00001 -0.00003 0.00107 0.00073 0.00086 -0.00234 -0.00224 -0.00192 -0.00221 -0.00211 -0.00180 -0.00215 -0.00206 -0.00174 0.00027 0.00044 0.00044 0.00019 0.00036 0.00037 0.00024 0.00041 0.00041 0.00080 0.00063 0.00070 0.00061 0.00043 0.00051 0.00059 0.00041 0.00049 -0.00088 -0.00105 -0.00087 -0.00056 -0.00073 -0.00054 -0.00070 -0.00087 -0.00068 -0.00080 -0.00089 -0.00098 -0.00107 -0.00098 -0.00107 -0.00007 -0.00022 0.00002 -0.00014 0.00014 0.00033 0.00005 0.00025 -0.00006 -0.00005 0.00009 0.00010 -0.00008 -0.00010 -0.00025 -0.00027 0.00004 0.00006 0.00003 0.00005 0.00003 0.00001 0.00005 0.00003 0.00013 0.00007 0.00007 -0.00003 0.00009 -0.00016 0.00016 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00005 0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00015 0.00004 0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00034 -0.00010 0.00004 0.00007 -0.00012 0.00011 -0.00002 -0.00016 0.00017 -0.00003 0.00017 -0.00012 -0.00002 -0.00019 -0.00019 -0.00005 0.00018 0.00018 0.00008 0.00001 -0.00014 0.00006 0.00010 -0.00007 0.00004 0.00001 0.00010 -0.00003 0.00004 0.00002 -0.00014 0.00022 -0.00028 0.00006 -0.00006 0.00011 -0.00005 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00062 0.00067 0.00070 0.00031 0.00007 0.00002 0.00048 0.00024 0.00019 0.00043 0.00018 0.00014 0.00066 0.00041 0.00072 0.00058 0.00033 0.00065 0.00056 0.00031 0.00062 0.00084 0.00080 0.00080 0.00100 0.00096 0.00096 0.00095 0.00091 0.00091 -0.00039 -0.00052 -0.00038 -0.00039 -0.00052 -0.00038 -0.00048 -0.00061 -0.00047 0.00034 0.00048 0.00059 0.00072 0.00059 0.00072 0.00006 -0.00010 -0.00008 -0.00023 -0.00012 -0.00023 0.00002 -0.00010 0.00008 -0.00006 0.00024 0.00009 0.00004 0.00011 0.00015 0.00023 -0.00003 -0.00011 0.00012 0.00004 -0.00003 0.00005 -0.00010 -0.00002 0.00028 -0.00013 0.00010 -0.00013 0.00011 -0.00021 0.00020 0.00002 -0.00008 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 -0.00007 0.00002 0.00004 0.00000 -0.00017 0.00011 -0.00009 0.00024 -0.00003 0.00005 0.00000 -0.00003 -0.00001 0.00000 -0.00041 0.00021 -0.00007 -0.00009 -0.00031 0.00017 0.00008 0.00003 -0.00005 -0.00017 0.00012 0.00018 -0.00015 -0.00032 -0.00018 -0.00008 0.00050 0.00008 -0.00003 0.00015 -0.00016 0.00014 0.00018 -0.00026 -0.00005 0.00006 0.00005 0.00004 0.00018 -0.00003 -0.00031 -0.00005 -0.00010 0.00014 -0.00008 0.00016 -0.00009 -0.00007 0.00037 -0.00030 0.00000 0.00009 -0.00009 -0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00001 0.00168 0.00140 0.00156 -0.00203 -0.00217 -0.00190 -0.00173 -0.00188 -0.00160 -0.00173 -0.00187 -0.00160 0.00093 0.00085 0.00117 0.00078 0.00070 0.00101 0.00080 0.00072 0.00104 0.00164 0.00143 0.00150 0.00161 0.00139 0.00147 0.00153 0.00132 0.00139 -0.00127 -0.00157 -0.00125 -0.00095 -0.00125 -0.00092 -0.00117 -0.00147 -0.00115 -0.00046 -0.00041 -0.00039 -0.00035 -0.00040 -0.00035 -0.00001 -0.00032 -0.00006 -0.00037 0.00002 0.00010 0.00007 0.00015 0.00002 -0.00012 0.00033 0.00019 -0.00004 0.00002 -0.00010 -0.00004 0.00001 -0.00005 0.00014 0.00009 0.00000 0.00006 -0.00005 0.00001 2.78026 1.87066 2.97720 2.93683 2.93000 2.92993 2.87947 2.09371 2.09126 2.09763 2.08785 2.09061 2.08755 2.09126 2.09072 2.08814 2.09139 2.68646 2.68732 2.66943 2.07137 2.67141 2.07839 2.67295 2.07132 2.67057 2.07101 2.07037 1.88912 1.93901 1.87563 1.95014 1.90748 1.87641 1.91511 2.04099 1.86498 1.87182 1.91538 1.90161 1.86069 1.98150 1.93072 1.82986 1.91686 1.90744 1.89385 1.93465 1.92361 1.94063 1.88458 1.88254 1.89621 1.93478 1.95424 1.92657 1.88874 1.87798 1.87887 2.12693 2.10265 2.05351 2.11465 2.08401 2.08435 2.11976 2.08292 2.07915 2.10058 2.08992 2.09265 2.09494 2.09190 2.09629 2.08245 2.10036 2.10024 1.45147 -0.71271 -2.75098 -0.84497 -2.99802 1.29541 -2.93084 1.19929 -0.79046 1.25057 -0.90249 -2.89224 -0.96987 1.20182 -3.00566 1.09688 -3.01462 -0.93892 -3.10864 -0.93696 1.13875 -3.00491 1.19289 -0.91094 1.17239 -0.91300 -3.01682 -0.88111 -2.96650 1.21287 1.02944 -1.08168 3.10860 -3.12187 1.05020 -1.04271 -1.04910 3.12296 1.03006 -1.33716 1.81946 0.78984 -2.33672 2.82111 -0.30545 3.12749 -0.03503 -0.02873 3.09194 -3.12713 0.07072 0.02887 -3.05646 0.00644 3.13855 -3.11423 0.01788 -0.00661 -3.13641 3.07884 -0.05096 0.01665 3.14007 -3.11544 0.00797 -0.01654 -3.13996 3.11323 -0.01019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000023 0.006426 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 25 3 4 5 6 7 13 14 15 16 17 18 19 20 21 22 8 9 10 23 11 24 12 26 12 27 28 1.4711 0.99 1.5754 1.5542 1.5504 1.5506 1.5236 1.1079 1.1067 1.1101 1.1049 1.1063 1.1047 1.1066 1.1064 1.105 1.1067 1.4216 1.4222 1.4125 1.0962 1.4135 1.0998 1.4144 1.0961 1.4132 1.0959 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 4 4 5 2 2 2 7 7 13 1 1 1 2 2 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 25 4 5 6 5 6 6 7 13 14 13 14 14 2 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 23 23 11 24 24 12 26 26 12 27 27 11 28 28 108.2617 111.0847 107.4697 111.7403 109.3083 107.5009 109.7234 116.9383 106.8582 107.2574 109.7362 108.9434 106.6182 113.5497 110.6322 104.8476 109.7995 109.2835 108.511 110.8384 110.2241 111.1823 107.968 107.8767 108.6475 110.8515 111.9669 110.3817 108.2068 107.6021 107.6688 121.8669 120.4783 117.6495 121.1647 119.3957 119.4292 121.4576 119.3217 119.1437 120.3542 119.7385 119.9051 120.0316 119.8534 120.1116 119.3146 120.3427 120.3345 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 13 13 14 14 3 3 9 9 3 3 8 8 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 15 16 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 83.0667 -40.9152 -157.7088 -48.2971 -171.6496 74.3303 -167.8255 68.822 -45.1981 71.751 -51.6015 -165.6216 -55.6226 68.8104 -172.2786 62.8021 -172.7649 -53.854 -178.1578 -53.7248 65.1861 -172.2628 68.2656 -52.279 67.081 -52.3905 -172.9351 -50.5716 -170.0432 69.4123 59.0553 -61.8857 178.1809 -178.8156 60.2435 -59.6899 -60.0419 179.0171 59.0837 -76.5875 104.2707 45.2772 -133.8646 161.6605 -17.4812 179.1924 -1.9887 -1.6427 177.1763 -179.1726 4.0465 1.6503 -175.1306 0.3677 179.8322 -178.4509 1.0136 -0.3762 -179.7039 176.4103 -2.9174 0.9536 179.9156 -178.5101 0.4519 -0.948 -179.91 178.378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446486 0.000000 2.990399 1.558118 0.000000 1.421464 1.544677 2.580937 0.000000 2.904754 1.545854 2.499625 2.513568 0.000000 3.774143 1.539626 2.559295 2.505810 2.495100 0.000000 3.657911 2.614202 1.511369 3.157146 3.906794 3.148115 0.000000 4.920062 3.428198 2.500160 4.169733 4.716726 3.361665 1.385095 0.000000 3.524217 3.428256 2.500270 3.376427 4.716841 4.173744 1.385061 2.415958 0.000000 5.852156 4.665112 3.781915 5.136425 6.042458 4.510674 2.398848 1.394793 2.789728 0.000000 4.739354 4.665217 3.782064 4.516291 6.042631 5.144500 2.398870 2.789675 1.394919 2.415941 0.000000 5.777197 5.173982 4.281394 5.280991 6.606478 5.284842 2.770025 2.415973 2.416083 1.394880 1.394893 0.000000 3.968690 2.178347 1.100066 3.516625 2.691372 2.791217 2.125368 2.611323 3.326512 3.976755 4.479057 4.736768 0.000000 2.717689 2.194106 1.098737 2.864678 2.695553 3.507213 2.131805 3.322950 2.631583 4.479528 3.993768 4.745655 1.731181 0.000000 2.054221 2.206362 2.879440 1.094583 3.489597 2.785773 2.892673 3.800933 2.871146 4.523552 3.776115 4.513220 3.881187 3.283892 0.000000 2.034781 2.183993 3.529418 1.095967 2.750041 2.727672 4.168515 5.046698 4.425266 5.996203 5.483495 6.185081 4.342026 3.848791 1.759490 0.000000 3.220138 2.194221 3.475538 2.735837 1.095962 2.755095 4.773279 5.531044 5.519229 6.812928 6.803415 7.366437 3.717009 3.713677 3.754634 2.516027 0.000000 2.623575 2.200161 2.734084 2.804157 1.095568 3.470106 4.174704 5.188700 4.769156 6.484773 6.154324 6.894219 3.016933 2.467231 3.819190 3.155070 1.769622 0.000000 3.930461 2.192702 2.755477 3.480379 1.096042 2.728536 4.188067 4.771147 5.207830 6.155293 6.499723 6.901470 2.485703 3.046731 4.354853 3.745359 1.768437 1.767324 0.000000 4.615299 2.189305 2.764846 3.475668 2.780494 1.095535 3.408881 3.331006 4.647186 4.550663 5.586566 5.546752 2.548335 3.755333 3.787949 3.754579 3.164060 3.781145 2.561548 0.000000 4.083735 2.194465 2.888327 2.737131 3.469235 1.094954 2.918542 2.905656 3.825759 3.814286 4.554385 4.549632 3.256887 3.900007 2.565983 3.034540 3.744282 4.345924 3.768159 1.773413 0.000000 4.071821 2.187092 3.515022 2.775812 2.701140 1.096266 4.184723 4.423934 5.095411 5.502190 6.055287 6.230785 3.760472 4.346385 3.167457 2.543544 2.503398 3.733412 3.007227 1.767704 1.761967 0.000000 5.404550 3.485223 2.717647 4.529719 4.584353 3.109707 2.159463 1.086104 3.404449 2.147214 3.875728 3.395846 2.434534 3.662753 4.336260 5.291310 5.368629 5.195675 4.415260 2.743849 2.811952 4.147981 0.000000 2.880389 3.503028 2.728445 3.158445 4.601038 4.553994 2.164408 3.406665 1.084016 3.873409 2.138518 3.389364 3.681627 2.472082 2.802744 4.204863 5.365356 4.435569 5.235820 5.138459 4.369599 5.367292 4.313234 0.000000 0.968962 2.647256 2.640052 1.962609 3.257819 4.053454 3.138682 4.491822 2.827828 5.364769 4.074496 5.195596 3.652405 2.157250 2.307401 2.843935 3.828266 2.874586 4.147745 4.785046 4.273885 4.570480 5.086924 2.054651 0.000000 6.852623 5.465649 4.652744 6.035701 6.802719 5.069460 3.384966 2.154170 3.875846 1.086118 3.400125 2.154004 4.676893 5.421424 5.425260 6.822287 7.539345 7.333557 6.803781 4.957448 4.327683 6.013987 2.470519 4.959495 6.409666 0.000000 5.099834 5.466807 4.652944 5.079463 6.803649 6.049874 3.384964 3.875743 2.154276 3.400062 1.086075 2.153954 5.424285 4.697489 4.291817 6.008391 7.525144 6.808597 7.351762 6.577686 5.455661 6.896518 4.961788 2.458820 4.407748 4.296891 0.000000 6.738580 6.227258 5.367519 6.253770 7.678895 6.260076 3.856150 3.400239 3.400347 2.154194 2.154185 1.086126 5.800876 5.810045 5.410120 7.116037 8.414346 7.970123 7.976119 6.516590 5.447013 7.167615 4.291061 4.282927 6.156789 2.480847 2.480768 0.000000 1.7199925 0.6048711 0.5105172 -9.90397 -9.90353 -9.90261 -9.90039 -9.89582 -9.87817 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-0.79517 -0.01517 -0.23075 -0.09966 -0.19677 -0.11643 0.65885 0.20659 0.81017 -0.39253 0.21184 2.27286 1.57451 0.41558 1.01791 -0.81498 2.37245 -0.67877 1.36446 -0.86541 -0.91889 -0.02462 -2.21973 0.08725 -0.08951 0.06489 -0.10909 -0.05939 0.01359 0.00651 0.02029 0.01877 -0.00636 -0.07185 -0.03474 0.00354 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13226 0.85955 0.94173 0.89304 1.17169 1.15743 1.14370 0.39562 0.39212 0.33945 1.17439 0.81403 0.73149 0.45284 0.85143 0.86430 0.85192 -0.01478 -0.06075 -0.00142 1.17424 0.81407 0.71922 0.70361 0.86894 0.93040 0.88791 0.06717 0.34481 0.15892 1.17436 0.81414 0.74227 0.62497 0.96685 0.78157 0.86251 0.25921 0.07812 0.11588 1.17424 0.81424 0.72588 0.68992 0.87589 0.92685 0.91358 0.15607 0.22506 0.21912 1.17422 0.81425 0.72369 0.70904 0.92913 0.88788 0.90637 0.22735 0.17381 0.21041 1.17435 0.81390 0.75791 0.34522 0.90157 0.93107 0.77945 -0.10264 -0.27696 0.14655 1.17434 0.81399 0.75296 0.52757 0.91380 0.94189 0.78743 0.07604 0.20154 0.22638 1.17433 0.81399 0.75244 0.51993 0.91548 0.93353 0.79719 0.11410 0.13829 0.24105 1.17438 0.81409 0.75593 0.51211 0.91514 0.93754 0.77163 0.06919 0.07099 0.22752 1.17438 0.81408 0.75565 0.51353 0.90902 0.94373 0.77173 0.03407 0.12365 0.22023 1.17437 0.81414 0.75486 0.51702 0.92559 0.91907 0.78334 0.15634 -0.03244 0.23122 0.51617 0.25806 0.51823 0.26706 0.52283 0.26045 0.52043 0.25601 0.51497 0.26993 0.51334 0.25118 0.51539 0.27661 0.51495 0.27445 0.51544 0.25062 0.51447 0.26617 0.52089 0.23427 0.52542 0.25939 0.50176 0.16450 0.52105 0.24741 0.52092 0.24705 0.52031 0.24521 -1.5121 1.4261 0.1539 2.0842 -75.7698 -72.5594 -74.5185 6.1811 1.8585 -1.5288 -1.4873 1.7232 -0.2359 6.1811 1.8585 -1.5288 -60.8942 2.4556 1.3371 -32.8350 16.1465 -15.1333 3.2807 -4.4359 8.6228 -2.4461 -2124.8248 -676.6656 -299.9185 31.8464 10.2374 18.5155 -4.5312 -13.7544 5.3033 -501.4490 -416.0921 -164.9197 -4.4013 13.8139 -11.4328 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 0 148.1171 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.531126 0.000000 3.012943 1.575416 0.000000 1.471104 1.554173 2.580514 0.000000 3.033599 1.550426 2.520374 2.532344 0.000000 3.846403 1.550560 2.587621 2.503810 2.535878 0.000000 3.436221 2.641649 1.523644 3.050654 3.926643 3.280208 0.000000 4.588222 3.401629 2.574799 3.873953 4.809301 3.394924 1.421616 0.000000 3.391054 3.616253 2.557763 3.538836 4.774417 4.509587 1.422160 2.433101 0.000000 5.446307 4.682865 3.873893 4.856273 6.141388 4.639132 2.468735 1.412545 2.813263 0.000000 4.484059 4.844233 3.865856 4.595348 6.116448 5.512257 2.473615 2.820282 1.413526 2.440323 0.000000 5.405509 5.285552 4.386529 5.163722 6.704007 5.568019 2.863021 2.452594 2.448424 1.414436 1.413221 0.000000 4.057973 2.172979 1.107936 3.507255 2.785365 2.721698 2.165437 2.790492 3.349771 4.155922 4.554375 4.883469 0.000000 2.795340 2.177422 1.106689 2.908185 2.591206 3.504444 2.154309 3.447846 2.632988 4.610517 4.038979 4.853663 1.775842 0.000000 2.132415 2.194636 2.894199 1.110051 3.497339 2.681988 2.805288 3.345197 3.231086 4.104527 4.014703 4.395072 3.820980 3.425852 0.000000 2.053748 2.184111 3.530677 1.104868 2.709538 2.769438 4.119014 4.819645 4.631457 5.787625 5.633752 6.145585 4.334612 3.836173 1.797697 0.000000 3.498449 2.201839 3.499721 2.842597 1.106312 2.714752 4.804833 5.555313 5.670547 6.860979 6.957088 7.477984 3.745762 3.665670 3.808685 2.569459 0.000000 2.630302 2.192790 2.822116 2.711830 1.104691 3.495033 4.171938 5.285992 4.719576 6.545346 6.098134 6.895892 3.278016 2.450085 3.770270 2.936269 1.788377 0.000000 4.002681 2.206436 2.701416 3.506031 1.106625 2.873063 4.205002 4.987692 5.179995 6.382273 6.536440 7.054746 2.518415 2.777923 4.364723 3.766811 1.788903 1.796308 0.000000 4.706087 2.202189 2.836331 3.485254 2.789465 1.106398 3.665723 3.645957 5.020237 4.956793 6.045021 6.022426 2.513564 3.753450 3.722556 3.775772 3.026134 3.837953 2.682623 0.000000 4.141261 2.215187 2.875357 2.765955 3.515227 1.104985 3.018785 2.754575 4.229344 3.821716 4.996011 4.829522 3.090392 3.909708 2.475643 3.161214 3.752337 4.366546 3.881502 1.791389 0.000000 4.131027 2.196426 3.549696 2.738124 2.774575 1.106698 4.277634 4.400043 5.403605 5.553913 6.382872 6.448008 3.741984 4.340650 2.998714 2.542265 2.492104 3.740067 3.248146 1.785904 1.785524 0.000000 5.094815 3.377988 2.785036 4.143668 4.697780 2.943402 2.179993 1.096173 3.429993 2.172206 3.916029 3.440653 2.657132 3.810995 3.714684 4.952971 5.348227 5.371027 4.730176 2.945274 2.299103 3.948664 0.000000 3.011438 3.767505 2.757566 3.593530 4.642348 4.950776 2.182700 3.432010 1.099847 3.911542 2.173008 3.438366 3.625039 2.379150 3.557310 4.647052 5.572212 4.336531 5.087242 5.476911 4.878819 5.773708 4.342802 0.000000 0.989975 2.891585 2.871119 2.014179 3.628483 4.201666 2.928962 4.148961 2.556892 4.859599 3.596081 4.637184 3.968149 2.590313 2.281794 2.853820 4.271871 3.233357 4.460757 5.012935 4.317889 4.681196 4.833613 2.105876 0.000000 6.409121 5.446119 4.748930 5.676976 6.913097 5.125297 3.456527 2.175484 3.909245 1.096094 3.435053 2.178980 4.882718 5.574670 4.867904 6.522858 7.560810 7.424221 7.097218 5.345234 4.198577 5.983037 2.494915 5.007168 5.882211 0.000000 4.903885 5.689752 4.734657 5.274748 6.870935 6.482935 3.460932 3.916065 2.177474 3.436465 1.095935 2.179974 5.476261 4.716587 4.732125 6.277234 7.713161 6.709206 7.339773 7.061156 6.004321 7.307073 5.011659 2.495185 3.945417 4.344999 0.000000 6.341875 6.347354 5.482110 6.134907 7.783028 6.563096 3.958615 3.446212 3.443301 2.183262 2.182080 1.095596 5.959589 5.927792 5.293962 7.075022 8.533123 7.964157 8.147568 7.023670 5.752039 7.403112 4.344990 4.343786 5.548765 2.514388 2.516384 0.000000 1.6558573 0.5999447 0.5120899 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 27328 LenC2= 5229 LenP2D= 18179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.013142302662 -503.103529596018 -0.090387293356 -503.285769994423 -0.182240398406 -503.289258934225 -0.003488939801 -503.292371929903 -0.003112995678 -503.292477181327 -0.000105251424 -503.292487935838 -0.000010754511 -503.292490674024 -0.000002738186 -503.292386863001 0.000103811024 -503.292387344184 -0.000000481183 -503.292387301218 0.000000042965 -503.292387376912 -0.000000075693 -503.292387379669 -0.000000002758 -503.292387379855 -0.000000000186 -503.292387379858 -0.000000000003 -503.292387379865 -0.000000000007 -503.292387380 16 5.013333100541e+02 -2.592393334624e+03 8.768350148796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.94895361e-01 5.61057611e-01 6.05318797e-02 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 8 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 1 1 0.023379226 -0.024753264 0.003220513 0.007841139 0.009933626 -0.001823195 -0.003016390 0.000794868 0.003317148 -0.006497621 0.013521076 -0.003438027 -0.000222839 -0.001255952 0.002187422 -0.003367814 -0.002079299 -0.001749088 0.038172171 0.004815163 0.010420944 -0.012084241 0.012927242 -0.004607374 -0.011349665 -0.012879209 -0.003249590 -0.007263810 0.010635969 -0.003107081 -0.004971353 -0.012777408 -0.001738410 -0.012705600 -0.001963806 -0.004686381 0.004171638 0.005850015 -0.000069069 0.005118891 -0.006436479 0.002638317 -0.010902362 0.004945356 -0.006447076 0.006074747 0.000560547 -0.000910540 0.004528343 -0.000279622 -0.004572546 0.001034265 -0.005554668 0.002354498 -0.001120618 0.006502345 0.002893514 -0.000751162 0.005605160 0.003509208 -0.006879256 -0.000069055 -0.003109531 0.006008041 -0.000104075 -0.003105657 0.004386340 0.004897138 0.001788342 0.006224417 -0.005900831 0.002863845 -0.012300450 -0.004936417 0.011631861 -0.004325202 0.005185319 -0.001366207 -0.002908797 -0.006202581 -0.000842982 -0.006272035 -0.000981158 -0.002002861 0.038172171 0.008167766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.302571800108 -503.302858043627 -0.000286243519 -503.302856661159 0.000001382468 -503.302859555088 -0.000002893929 -503.302893988898 -0.000034433810 -503.302894329792 -0.000000340895 -503.302894319737 0.000000010055 -503.302894448810 -0.000000129073 -503.302894462917 -0.000000014106 -503.302894463042 -0.000000000125 -503.302894463083 -0.000000000042 -503.302894463097 -0.000000000013 -503.302894463 12 5.005874694742e+02 -2.576832756030e+03 8.695549127435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.749197 -9.931619 -9.919913 -9.913652 -9.911913 -9.911169 -9.910613 -9.909892 -9.907577 -9.898432 -9.884031 -9.875323 -0.915651 -0.782535 -0.741102 -0.690316 -0.678537 -0.620034 -0.609293 -0.602706 -0.549986 -0.533204 -0.486186 -0.464275 -0.435634 -0.420403 -0.413231 -0.405712 -0.394365 -0.378297 -0.372351 -0.355763 -0.342924 -0.335318 -0.331761 -0.321175 -0.310889 -0.302867 -0.299130 -0.287401 -0.280749 -0.261369 -0.230978 -0.223074 -0.207435 -0.045487 -0.042432 0.048362 0.080509 0.086590 0.091975 0.113673 0.117389 0.121071 0.127085 0.132406 0.135576 0.144194 0.145861 0.155773 0.157838 0.165417 0.178466 0.181863 0.188407 0.203582 0.208904 0.213191 0.218606 0.233037 0.239470 0.254217 0.256484 0.277434 0.279228 0.289942 0.293342 0.313558 0.323004 0.335836 0.338547 0.345877 0.350440 0.362370 0.368505 0.384045 0.384857 0.395093 0.402678 0.408460 0.415544 0.421847 0.425790 0.434531 0.443897 0.476134 0.479499 0.516006 0.525254 0.533929 0.563918 0.589073 0.596018 0.616306 0.643048 0.648685 0.661056 0.693290 0.697483 0.740576 0.767265 0.828940 0.864853 0.889287 0.915537 0.921903 0.947167 0.961477 0.974679 0.988602 1.004452 1.028371 1.041593 1.072921 1.085091 1.104156 1.110705 1.134954 1.163276 1.171565 1.181789 1.187801 1.236940 1.274016 1.288101 1.314372 1.355598 1.414603 1.504215 1.690987 22.324714 22.490450 22.548598 22.550914 22.616496 22.634085 22.651098 22.673253 22.681260 22.695082 22.776129 41.511507 29.118791 15.959051 15.955736 15.960605 15.955737 15.955707 15.954880 15.956212 15.954715 15.956433 15.956369 15.956373 2.535387 1.473568 1.408918 1.550902 1.601396 1.390152 1.419030 1.546576 1.433668 1.457524 1.374237 1.112402 1.386270 1.148332 1.281173 1.087720 1.160597 1.196320 1.234376 1.197440 1.200663 1.119316 1.067978 1.141520 1.295483 1.320095 1.313950 1.319142 1.475039 1.848791 1.154437 1.316615 2.084109 1.373168 1.418154 1.486688 1.407341 1.202919 1.345173 1.172942 1.193990 1.331872 1.200554 1.184160 1.232485 1.205231 1.198420 1.132920 0.995811 1.250465 1.144678 1.346680 1.176341 1.502338 1.266012 1.201731 1.434910 1.348301 1.390307 1.402229 1.127927 1.249082 1.235830 1.360158 1.253175 1.328587 1.409792 1.619930 1.486991 1.812036 1.867259 1.676381 1.768015 1.614305 1.805391 2.081059 2.119616 1.672540 1.499648 2.430741 1.851122 2.035210 2.344924 2.103472 2.080952 2.107244 1.912436 2.079739 1.810056 2.166028 2.001105 3.267401 1.902825 2.052755 2.083889 2.315917 2.503789 2.390770 2.397830 2.782138 2.820087 2.833968 2.951393 2.903303 2.915788 2.931119 2.966231 2.974627 3.063100 3.036152 2.780389 2.769145 2.955689 2.701622 2.729624 2.656857 2.638563 2.651981 2.624628 2.636766 2.680093 2.815711 2.701383 2.817907 2.896359 2.854958 2.952118 4.787782 57.408040 57.414076 57.406228 57.407098 57.398386 57.396771 57.400105 57.396354 57.377486 57.390842 57.382096 105.849054 5.005874694742D+02 PT2228S 2017-06-15T07:32:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 H H -0.426590 0.336545 -0.669297 -0.419873 -0.720850 -0.756156 0.529596 -0.415932 -0.400347 -0.248542 -0.260068 -0.243528 0.225763 0.214711 0.216724 0.223566 0.215093 0.235479 0.208002 0.210596 0.233946 0.219352 0.244835 0.215197 0.333734 0.231535 0.232027 0.234481 0.00000 -9.91117 -9.91061 -9.90989 -9.90758 -9.89843 -9.88403 -9.87532 -0.91565 -0.78253 -0.74110 -0.69032 -0.67854 -0.62003 -0.60929 -0.60271 -0.54999 -0.53320 -0.48619 -0.46427 -0.43563 -0.42040 -0.41323 -0.40571 -0.39437 -0.37830 -0.37235 -0.35576 -0.34292 -0.33532 -0.33176 -0.32117 -0.31089 -0.30287 -0.29913 -0.28740 -0.28075 -0.26137 -0.23098 -0.22307 -0.20744 -0.04549 -0.04243 0.04836 0.08051 0.08659 0.09198 0.11367 0.11739 0.12107 0.12708 0.13241 0.13558 0.14419 0.14586 0.15577 0.15784 0.16542 0.17847 0.18186 0.18841 0.20358 0.20890 0.21319 0.21861 0.23304 0.23947 0.25422 0.25648 0.27743 0.27923 0.28994 0.29334 0.31356 0.32300 0.33584 0.33855 0.34588 0.35044 0.36237 0.36850 0.38404 0.38486 0.39509 0.40268 0.40846 0.41554 0.42185 0.42579 0.43453 0.44390 0.47613 0.47950 0.51601 0.52525 0.53393 0.56392 0.58907 0.59602 0.61631 0.64305 0.64868 0.66106 0.69329 0.69748 0.74058 0.76726 0.82894 0.86485 0.88929 0.91554 0.92190 0.94717 0.96148 0.97468 0.98860 1.00445 1.02837 1.04159 1.07292 1.08509 1.10416 1.11070 1.13495 1.16328 1.17156 1.18179 1.18780 1.23694 1.27402 1.28810 1.31437 1.35560 1.41460 1.50422 1.69099 22.32471 22.49045 22.54860 22.55091 22.61650 22.63409 22.65110 22.67325 22.68126 22.69508 22.77613 41.51151 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 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 -18.74920 -9.93162 -9.91991 -9.91365 -9.91191 -9.91117 -9.91061 -9.90989 -9.90758 -9.89843 -9.88403 -9.87532 -0.91565 -0.78253 -0.74110 -0.69032 -0.67854 -0.62003 -0.60929 -0.60271 -0.54999 -0.53320 -0.48619 -0.46427 -0.43563 -0.42040 -0.41323 -0.40571 -0.39437 -0.37830 -0.37235 -0.35576 -0.34292 -0.33532 -0.33176 -0.32117 -0.31089 -0.30287 -0.29913 -0.28740 -0.28075 -0.26137 -0.23098 -0.22307 -0.20744 -0.04549 -0.04243 0.04836 0.08051 0.08659 0.09198 0.11367 0.11739 0.12107 0.12708 0.13241 0.13558 0.14419 0.14586 0.15577 0.15784 0.16542 0.17847 0.18186 0.18841 0.20358 0.20890 0.21319 0.21861 0.23304 0.23947 0.25422 0.25648 0.27743 0.27923 0.28994 0.29334 0.31356 0.32300 0.33584 0.33855 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0.02267 -0.17980 -0.55545 -0.17632 1.89833 2.08063 -0.46179 -0.49701 -0.09797 -0.22997 0.29568 0.68321 0.11544 0.17494 -0.38789 -0.09143 -0.10474 0.47356 0.25288 0.83306 -0.72304 0.63732 0.45033 0.87348 2.09531 -2.34917 1.52565 0.72861 0.55717 -0.99730 0.00126 -0.07672 -0.12461 0.15976 0.08026 -0.93539 -0.06001 -0.19703 -0.39441 0.29112 -0.36307 -0.00308 -0.32889 0.49614 0.19588 0.06040 1.94221 -1.52740 -0.05313 0.75448 -0.17664 -0.92297 1.17360 2.69408 -0.05017 -0.46649 -1.56146 -0.92591 0.04240 -2.03871 -0.08367 -0.09949 0.06970 -0.05854 0.08248 0.00785 -0.00770 0.00038 -0.01526 -0.00049 -0.07043 -0.03522 0.00390 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85948 0.94574 0.90888 1.10487 1.07272 1.25829 0.33888 0.35166 0.47752 1.17443 0.81404 0.73103 0.45747 0.84632 0.85564 0.84704 0.00840 -0.05745 -0.00755 1.17428 0.81411 0.71890 0.71218 0.85542 0.93279 0.88265 0.06455 0.30643 0.16270 1.17444 0.81412 0.74044 0.64559 0.96581 0.73587 0.87183 0.25015 0.06363 0.13906 1.17426 0.81426 0.72416 0.70584 0.86879 0.92966 0.90486 0.15633 0.24581 0.20868 1.17426 0.81427 0.72250 0.71454 0.92230 0.87744 0.90509 0.24062 0.16515 0.21095 1.17443 0.81394 0.75690 0.39974 0.88953 0.90053 0.77829 -0.09680 -0.23414 0.11989 1.17439 0.81403 0.75219 0.55051 0.89802 0.92466 0.78970 0.06466 0.20583 0.21358 1.17439 0.81404 0.75026 0.55956 0.90021 0.90528 0.80730 0.12774 0.15333 0.24735 1.17442 0.81413 0.75550 0.52747 0.89998 0.91759 0.78486 0.06931 0.06217 0.23194 1.17442 0.81413 0.75544 0.52530 0.89489 0.92452 0.78367 0.04147 0.13506 0.19144 1.17442 0.81418 0.75446 0.53883 0.91325 0.90077 0.79032 0.15664 -0.00854 0.20868 0.51197 0.27505 0.51307 0.25714 0.51467 0.27662 0.51690 0.27026 0.51103 0.28055 0.50823 0.24646 0.51137 0.27997 0.51019 0.27844 0.51275 0.25282 0.51020 0.27476 0.51712 0.24275 0.51668 0.26513 0.48913 0.16758 0.51619 0.25748 0.51614 0.25506 0.51572 0.25403 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 O 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 H H -0.450398 0.330617 -0.623985 -0.400937 -0.732667 -0.747119 0.497684 -0.387568 -0.439462 -0.237374 -0.240331 -0.243003 0.212981 0.229787 0.208715 0.212836 0.208420 0.245308 0.208655 0.211373 0.234435 0.215036 0.240133 0.218189 0.343295 0.226332 0.228801 0.230251 0.00000 -5.93720764e-01 5.81455708e-01 3.18026411e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5091 1.4779 0.0081 2.1123 -73.9256 -72.8359 -75.0333 6.9492 2.4468 -3.1491 0.0060 1.0957 -1.1017 6.9492 2.4468 -3.1491 -51.0982 0.2363 1.6072 -30.5836 10.0561 -14.3834 1.3318 -1.0247 9.2697 0.9427 -2095.8939 -687.1132 -334.7606 -31.8132 26.9472 -41.7190 5.6359 -3.2222 23.8011 -493.7090 -421.6589 -173.0851 -9.7695 15.6496 -28.8481 0 -503.3028945 7.008E-9 4.612E-5 0.0044499,0.8146177,-0.8190676,5.1665479,1.8191619,-2.3412707 C01 [X(C11H16O1)] -0.5937208 0.5814557 0.0031803 @ -0.000009195 -0.000086316 0.000081256 -0.000026075 -0.000023855 -0.000080892 0.000034589 0.000002932 0.000047657 -0.000013432 0.000123602 -0.000039044 0.000031172 -0.000037127 -0.000030342 -0.000013309 -0.000028167 0.000100663 -0.000163196 -0.000038683 -0.000050739 0.000101159 0.000043307 0.000010371 0.000187096 0.000093965 0.000066035 -0.000019205 0.000018491 -0.000019535 -0.000099756 -0.000017716 -0.000031343 -0.000011020 -0.000030040 0.000012621 0.000016314 -0.000004801 0.000020445 0.000004981 0.000035239 -0.000009103 0.000025811 -0.000040915 -0.000005134 -0.000016958 -0.000026522 0.000016230 0.000002785 0.000020238 0.000018312 -0.000011821 0.000003971 -0.000003401 0.000019468 0.000007326 0.000004016 0.000004506 -0.000020678 -0.000019443 0.000018676 -0.000009684 -0.000043853 -0.000006979 -0.000002492 -0.000022710 -0.000035541 -0.000020123 0.000005495 -0.000032121 -0.000011966 -0.000004487 0.000027465 0.000037798 -0.000030578 -0.000008861 -0.000005915 -0.000004320 -0.000007524 0.000010002 0.000007036 0.000000974 0.000008130 0.000004787 148.1171 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000083367 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32371.inp" -scrdir="/scratch/" chk=000083367-Freq.chk nprocshared=8 mem=31GB #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 000083367 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 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 (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| 0.000333 0.000080 0.065042 0.023606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.396349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.3874780844 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 148.1171 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.531126 0.000000 3.012943 1.575416 0.000000 1.471104 1.554172 2.580514 0.000000 3.033600 1.550427 2.520373 2.532344 0.000000 3.846404 1.550560 2.587621 2.503810 2.535878 0.000000 3.436221 2.641648 1.523644 3.050654 3.926642 3.280208 0.000000 4.588222 3.401629 2.574800 3.873953 4.809301 3.394924 1.421616 0.000000 3.391054 3.616252 2.557763 3.538836 4.774416 4.509587 1.422160 2.433100 0.000000 5.446307 4.682865 3.873894 4.856272 6.141388 4.639132 2.468735 1.412545 2.813263 0.000000 4.484059 4.844233 3.865857 4.595347 6.116447 5.512257 2.473615 2.820281 1.413526 2.440322 0.000000 5.405509 5.285551 4.386529 5.163722 6.704007 5.568019 2.863021 2.452594 2.448424 1.414436 1.413221 0.000000 4.057973 2.172979 1.107935 3.507254 2.785365 2.721698 2.165437 2.790492 3.349771 4.155921 4.554374 4.883469 0.000000 2.795340 2.177422 1.106689 2.908184 2.591206 3.504444 2.154309 3.447846 2.632987 4.610516 4.038978 4.853663 1.775843 0.000000 2.132416 2.194636 2.894200 1.110051 3.497340 2.681988 2.805288 3.345197 3.231085 4.104527 4.014703 4.395072 3.820980 3.425853 0.000000 2.053747 2.184111 3.530677 1.104868 2.709539 2.769438 4.119013 4.819645 4.631457 5.787625 5.633752 6.145584 4.334612 3.836173 1.797697 0.000000 3.498449 2.201840 3.499721 2.842596 1.106313 2.714753 4.804833 5.555314 5.670547 6.860979 6.957088 7.477985 3.745762 3.665671 3.808685 2.569459 0.000000 2.630302 2.192790 2.822116 2.711829 1.104691 3.495033 4.171937 5.285992 4.719576 6.545346 6.098134 6.895892 3.278016 2.450085 3.770271 2.936269 1.788377 0.000000 4.002681 2.206436 2.701415 3.506031 1.106625 2.873062 4.205001 4.987692 5.179995 6.382273 6.536440 7.054746 2.518415 2.777924 4.364723 3.766811 1.788903 1.796309 0.000000 4.706087 2.202189 2.836331 3.485254 2.789465 1.106398 3.665722 3.645958 5.020236 4.956793 6.045021 6.022426 2.513564 3.753450 3.722557 3.775772 3.026134 3.837953 2.682622 0.000000 4.141262 2.215187 2.875358 2.765955 3.515227 1.104985 3.018784 2.754575 4.229344 3.821716 4.996010 4.829522 3.090391 3.909708 2.475643 3.161215 3.752337 4.366547 3.881502 1.791390 0.000000 4.131028 2.196427 3.549697 2.738124 2.774575 1.106698 4.277634 4.400044 5.403605 5.553914 6.382872 6.448008 3.741984 4.340651 2.998715 2.542265 2.492104 3.740068 3.248146 1.785905 1.785525 0.000000 5.094816 3.377989 2.785037 4.143668 4.697780 2.943402 2.179994 1.096174 3.429994 2.172206 3.916029 3.440653 2.657132 3.810996 3.714684 4.952971 5.348228 5.371028 4.730177 2.945274 2.299103 3.948664 0.000000 3.011438 3.767505 2.757567 3.593530 4.642348 4.950777 2.182700 3.432010 1.099847 3.911542 2.173008 3.438366 3.625039 2.379150 3.557310 4.647052 5.572213 4.336531 5.087242 5.476911 4.878819 5.773709 4.342802 0.000000 0.989975 2.891585 2.871119 2.014179 3.628482 4.201666 2.928962 4.148960 2.556892 4.859598 3.596081 4.637184 3.968149 2.590313 2.281794 2.853819 4.271871 3.233357 4.460757 5.012935 4.317889 4.681196 4.833613 2.105877 0.000000 6.409121 5.446118 4.748930 5.676976 6.913097 5.125297 3.456526 2.175484 3.909244 1.096094 3.435053 2.178981 4.882717 5.574669 4.867904 6.522857 7.560810 7.424221 7.097218 5.345234 4.198576 5.983037 2.494915 5.007167 5.882211 0.000000 4.903886 5.689752 4.734658 5.274748 6.870935 6.482935 3.460933 3.916065 2.177475 3.436465 1.095936 2.179974 5.476261 4.716587 4.732126 6.277234 7.713161 6.709206 7.339773 7.061156 6.004321 7.307073 5.011660 2.495185 3.945417 4.344999 0.000000 6.341876 6.347354 5.482111 6.134908 7.783028 6.563096 3.958615 3.446212 3.443302 2.183262 2.182081 1.095596 5.959589 5.927791 5.293962 7.075022 8.533123 7.964157 8.147568 7.023670 5.752039 7.403113 4.344991 4.343786 5.548765 2.514388 2.516384 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:5,6,12,10,11,8,9,3,4,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6558572 0.5999448 0.5120899 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= 27328 LenC2= 5229 LenP2D= 18179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.045739541615 -503.127092318904 -0.081352777288 -503.294783189131 -0.167690870227 -503.299232313067 -0.004449123936 -503.302731393596 -0.003499080529 -503.302835260933 -0.000103867338 -503.302841713603 -0.000006452670 -503.302844675871 -0.000002962268 -503.302840700147 0.000003975724 -503.302841083539 -0.000000383392 -503.302841038312 0.000000045227 -503.302841121006 -0.000000082694 -503.302841126032 -0.000000005025 -503.302841126146 -0.000000000114 -503.302841126194 -0.000000000048 -503.302841126198 -0.000000000004 -503.302841126 16 5.005878308298e+02 -2.576833293446e+03 8.695551434055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 4160749568 MDV= 4093048261 LenX= 4093048261 LenY= 4093024716 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.12D+02 7.95D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.06D+01 1.28D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.39D-01 6.06D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.81D-05 6.23D-04. 38 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 3.69D-09 5.69D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 2.45D-13 3.63D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.50D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.039 4.866 119.218 -12.385 6.862 83.648 243.923 8.078 233.473 -32.623 19.266 139.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT856S 2017-06-15T07:34:51.000+02:00 -18.74921 -9.93162 -9.91989 -9.91365 -9.91191 -9.91116 -9.91060 -9.90989 -9.90757 -9.89842 -9.88402 -9.87532 -0.91566 -0.78253 -0.74110 -0.69031 -0.67853 -0.62003 -0.60929 -0.60271 -0.54998 -0.53320 -0.48618 -0.46427 -0.43563 -0.42039 -0.41323 -0.40571 -0.39436 -0.37829 -0.37235 -0.35576 -0.34292 -0.33531 -0.33175 -0.32117 -0.31089 -0.30287 -0.29913 -0.28740 -0.28075 -0.26137 -0.23098 -0.22307 -0.20744 -0.04548 -0.04243 0.04837 0.08051 0.08660 0.09198 0.11368 0.11739 0.12108 0.12708 0.13241 0.13558 0.14420 0.14587 0.15579 0.15785 0.16542 0.17848 0.18187 0.18843 0.20359 0.20891 0.21319 0.21861 0.23304 0.23947 0.25422 0.25649 0.27745 0.27924 0.28998 0.29335 0.31358 0.32302 0.33583 0.33857 0.34589 0.35045 0.36237 0.36853 0.38407 0.38487 0.39510 0.40269 0.40848 0.41557 0.42185 0.42579 0.43456 0.44391 0.47614 0.47950 0.51603 0.52527 0.53397 0.56397 0.58910 0.59604 0.61632 0.64309 0.64873 0.66107 0.69331 0.69749 0.74058 0.76727 0.82894 0.86487 0.88929 0.91553 0.92191 0.94717 0.96150 0.97469 0.98862 1.00446 1.02837 1.04160 1.07293 1.08510 1.10415 1.11071 1.13495 1.16328 1.17157 1.18179 1.18780 1.23695 1.27400 1.28809 1.31437 1.35559 1.41462 1.50423 1.69099 22.32472 22.49045 22.54861 22.55092 22.61650 22.63409 22.65111 22.67327 22.68127 22.69509 22.77614 41.51150 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 O 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 H H -0.450438 0.330313 -0.623749 -0.400744 -0.732609 -0.746861 0.497927 -0.387585 -0.439626 -0.237414 -0.240356 -0.242991 0.212925 0.229737 0.208683 0.212779 0.208392 0.245269 0.208652 0.211329 0.234405 0.214996 0.240121 0.218183 0.343296 0.226339 0.228794 0.230234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.107142 0.330313 -0.181087 0.020717 -0.070296 -0.086130 0.497927 -0.147464 -0.221444 -0.011075 -0.011562 -0.012757 0.00000 5.35668388e-01 -6.31098273e-01 7.07664004e-02 1.50038604e+02 4.86602184e+00 1.19217810e+02 -1.23846264e+01 6.86191383e+00 8.36483584e+01 -20.7520 -10.7327 -0.0009 -0.0006 -0.0004 10.6809 27.5974 78.8812 108.3115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0916 78.7324 108.2664 132.5651 199.5806 214.0825 244.5555 262.4057 267.9053 291.3101 318.3017 346.0991 367.9910 412.1378 430.7305 495.5051 507.3175 598.6397 618.2932 710.9854 723.3546 779.2090 814.8964 861.2575 870.6766 891.6441 903.4984 931.5160 938.7818 972.1083 979.9446 982.8824 989.7673 997.6089 1018.4373 1028.3903 1076.2844 1120.3134 1148.7270 1172.3682 1189.4603 1200.9211 1215.9226 1245.8857 1265.7044 1315.3115 1330.3997 1339.3765 1372.8125 1373.7135 1381.2820 1395.7802 1437.9592 1457.3617 1461.9228 1471.6122 1473.7326 1479.0174 1482.7805 1494.0415 1588.4281 1612.1123 2968.5713 2969.3947 2973.6942 2981.0948 3039.2521 3055.6059 3059.8986 3066.9303 3072.7024 3081.2650 3090.8440 3122.3914 3133.9262 3144.8123 3162.8532 3564.0315 3.9800 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