Gaussian 09 GINC-KIMIK2068 CBGUSER 000264856 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:11,9,10,19,17,18,15,16,8,12,6,7,5,3,4,14,2,13,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37O1C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s5;s8;s1s12;s13;s14;s14;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5559.inp" -scrdir="/scratch/" chk=000264856.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264856 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 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 3 4 8 6 9 7 10 6 7 11 20 21 12 22 23 24 25 26 27 28 29 30 31 13 32 14 15 16 17 33 18 34 19 35 19 36 37 1.2175 1.411 1.4101 1.4727 1.3999 1.4948 1.401 1.4944 1.4022 1.4016 1.4945 1.0869 1.087 1.341 1.0993 1.0976 1.1 1.1006 1.0973 1.1003 1.1004 1.1005 1.0982 1.0982 1.4809 1.0891 1.499 1.4014 1.4029 1.3976 1.0901 1.3973 1.0926 1.3993 1.0885 1.3987 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 2 2 12 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 8 8 13 1 1 12 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 8 6 9 9 7 10 10 7 11 11 5 20 20 5 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 12 14 14 15 16 16 17 33 33 18 34 34 19 35 35 19 36 36 18 37 37 119.7494 119.3992 120.843 119.8889 120.1149 119.9961 119.7487 120.4686 119.7813 119.7516 120.1127 120.1323 120.3668 119.8114 119.8217 120.4931 119.7206 119.7863 123.7381 115.1534 121.1043 112.8317 111.504 111.1378 107.0218 106.9738 107.0556 112.8672 111.096 111.5374 107.187 107.0464 106.7827 110.543 112.3636 112.3801 107.1326 107.1406 106.9795 121.1462 121.9462 116.9018 122.2912 120.748 116.9535 121.5992 118.4639 119.9227 119.9046 120.2672 119.8256 120.0259 119.4212 120.551 120.0891 119.9254 119.9856 119.9546 119.9411 120.1033 120.0953 119.9369 119.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 22 22 8 8 32 32 1 1 12 12 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 9 6 9 7 10 7 10 12 22 12 22 5 20 5 20 23 24 25 23 24 25 5 21 5 21 26 27 28 26 27 28 3 20 3 20 4 21 4 21 29 30 31 29 30 31 13 32 13 32 1 14 1 14 15 16 15 16 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -0.478 179.6278 -179.4322 0.6736 0.2846 -179.2832 179.2235 -0.3443 -107.8612 71.4048 73.1963 -107.5377 0.3929 -179.7003 -179.7128 0.194 175.1868 54.7052 -64.6558 -4.7073 -125.1889 115.4502 -0.0048 179.9884 179.566 -0.4408 172.4799 -67.0934 51.9174 -7.0878 113.339 -127.6503 -0.1124 179.9807 -179.439 0.6542 -0.0828 179.9241 179.2436 -0.7495 89.8499 -150.5231 -29.7983 -89.474 30.153 150.8778 -179.8869 -0.798 0.889 179.978 12.2798 -168.702 -166.8534 12.1648 -145.3379 33.291 35.6278 -145.7433 179.2127 -0.1978 0.6034 -178.8071 -179.6889 -0.184 -1.0363 178.4686 0.1606 -179.7956 179.5738 -0.3824 0.7031 -179.663 -178.7961 0.8378 -0.4953 179.7233 179.4609 -0.3205 0.0622 179.8435 -179.5711 0.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9779 LenP2D= 31280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00640 0.00753 0.00836 0.00974 0.01076 0.01541 0.01559 0.01619 0.01710 0.01854 0.01925 0.02041 0.02059 0.02072 0.02077 0.02079 0.02086 0.02098 0.02103 0.02110 0.02112 0.02116 0.02164 0.02195 0.02382 0.03028 0.04218 0.07066 0.07134 0.07220 0.07268 0.07282 0.07316 0.14470 0.14691 0.15826 0.15981 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16030 0.16078 0.16117 0.16229 0.16270 0.20163 0.21981 0.22014 0.22138 0.23427 0.23459 0.23659 0.24240 0.24796 0.25007 0.25018 0.25056 0.26081 0.30418 0.32906 0.32968 0.33064 0.33369 0.33577 0.33631 0.33644 0.33674 0.33826 0.33852 0.33882 0.33926 0.33967 0.34050 0.34362 0.34544 0.34795 0.34891 0.34939 0.34969 0.35117 0.35160 0.35182 0.39619 0.40210 0.41581 0.41701 0.43945 0.44034 0.44957 0.45307 0.45697 0.45768 0.45864 0.48063 0.49242 0.57174 0.72797 0.79988 RFO step: Lambda=-2.25929903D-08. 1 2 3 0.00139128 0.00000139 0.00000000 0.00000047 0.00000006 0.00000006 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 R35 R36 R37 R38 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.41613 2.73148 2.72436 2.76980 2.66566 2.87697 2.67111 2.86901 2.67557 2.67377 2.86654 2.07306 2.07382 2.60097 2.07717 2.08394 2.08863 2.09065 2.08466 2.09245 2.08924 2.09352 2.08652 2.08659 2.80862 2.05655 2.85255 2.68702 2.68771 2.66835 2.06837 2.66076 2.06926 2.67178 2.07049 2.67645 2.07041 2.07089 2.06572 2.03758 2.17967 2.09275 2.12961 2.06080 2.08482 2.14928 2.04888 2.05506 2.11400 2.11405 2.13002 2.07510 2.07806 2.13774 2.06965 2.07579 2.30998 2.01257 1.96045 1.92577 1.95782 1.95613 1.87914 1.87447 1.86648 1.92758 1.94864 1.95266 1.87184 1.88443 1.87534 1.93484 1.94771 1.94713 1.87123 1.87076 1.88866 2.08260 2.13745 2.06250 2.11744 2.08294 2.08280 2.16153 2.05092 2.07070 2.10418 2.10928 2.06969 2.10912 2.05285 2.12122 2.09803 2.09100 2.09415 2.09521 2.09366 2.09431 2.08912 2.09616 2.09791 -0.01946 3.13036 -3.13973 0.01009 0.00881 -3.11065 3.12719 0.00773 -2.92330 0.19536 0.24117 -2.92336 0.01063 -3.13455 -3.13888 -0.00087 3.10803 1.01294 -1.08711 -0.02548 -2.12056 2.06257 0.01131 -3.12873 3.13203 -0.00800 2.96310 -1.23903 0.86352 -0.15679 1.92427 -2.25637 0.00908 -3.12892 -3.11957 0.02561 -0.02027 3.11976 3.10839 -0.03477 1.55767 -2.64100 -0.52586 -1.57054 0.51397 2.62911 3.12945 0.02692 0.01027 -3.09226 -0.00254 3.14120 3.10167 -0.03778 3.05915 -0.07333 -0.08454 3.06616 -3.13374 -0.00180 -0.00136 3.13059 3.13669 -0.00243 0.00372 -3.13540 -0.00180 3.13848 -3.13396 0.00632 -0.00292 3.13930 3.13610 -0.00486 0.00264 -3.14034 -3.13764 0.00257 -0.00029 -3.14050 3.14067 0.00047 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00001 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-0.00075 -0.00072 -0.00079 -0.00073 0.00000 0.00003 -0.00015 -0.00013 -0.00070 -0.00070 -0.00073 -0.00054 -0.00054 -0.00057 -0.00004 -0.00006 -0.00005 -0.00007 0.00005 0.00002 0.00006 0.00004 0.00057 0.00057 0.00056 0.00055 0.00056 0.00054 -0.00011 0.00016 0.00008 0.00036 0.00027 0.00035 0.00001 0.00008 -0.00060 -0.00061 -0.00067 -0.00069 -0.00006 -0.00014 -0.00004 -0.00013 0.00009 0.00004 0.00008 0.00003 -0.00004 -0.00005 0.00005 0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00008 0.00004 0.00009 0.00005 -0.00004 -0.00001 -0.00003 0.00000 2.41614 2.73143 2.72432 2.76981 2.66567 2.87695 2.67112 2.86903 2.67558 2.67378 2.86654 2.07306 2.07382 2.60094 2.07719 2.08394 2.08861 2.09068 2.08466 2.09246 2.08923 2.09352 2.08652 2.08659 2.80860 2.05660 2.85253 2.68701 2.68770 2.66835 2.06837 2.66077 2.06925 2.67180 2.07049 2.67645 2.07041 2.07090 2.06579 2.03759 2.17959 2.09273 2.12952 2.06091 2.08478 2.14922 2.04898 2.05507 2.11399 2.11405 2.13001 2.07511 2.07807 2.13774 2.06965 2.07579 2.30974 2.01265 1.96060 1.92580 1.95783 1.95607 1.87917 1.87448 1.86646 1.92759 1.94872 1.95262 1.87180 1.88446 1.87530 1.93487 1.94770 1.94712 1.87122 1.87075 1.88866 2.08266 2.13734 2.06254 2.11745 2.08297 2.08276 2.16150 2.05093 2.07073 2.10416 2.10924 2.06974 2.10910 2.05287 2.12121 2.09803 2.09100 2.09415 2.09521 2.09367 2.09431 2.08913 2.09615 2.09790 -0.01938 3.13046 -3.13948 0.01037 0.00875 -3.11055 3.12694 0.00764 -2.92173 0.19673 0.24292 -2.92181 0.01060 -3.13455 -3.13893 -0.00089 3.10728 1.01213 -1.08786 -0.02621 -2.12135 2.06184 0.01131 -3.12870 3.13188 -0.00813 2.96240 -1.23973 0.86279 -0.15733 1.92373 -2.25694 0.00904 -3.12898 -3.11962 0.02553 -0.02022 3.11979 3.10845 -0.03473 1.55824 -2.64042 -0.52531 -1.56999 0.51453 2.62965 3.12934 0.02708 0.01036 -3.09190 -0.00227 3.14154 3.10167 -0.03770 3.05855 -0.07394 -0.08522 3.06548 -3.13379 -0.00194 -0.00140 3.13046 3.13678 -0.00239 0.00380 -3.13537 -0.00183 3.13843 -3.13391 0.00636 -0.00296 3.13926 3.13612 -0.00486 0.00271 -3.14030 -3.13755 0.00262 -0.00033 -3.14051 3.14064 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.006127 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.043995e-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 R35 R36 R37 R38 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 13 3 4 8 6 9 7 10 6 7 11 20 21 12 22 23 24 25 26 27 28 29 30 31 13 32 14 15 16 17 33 18 34 19 35 19 36 37 1.2786 1.4454 1.4417 1.4657 1.4106 1.5224 1.4135 1.5182 1.4158 1.4149 1.5169 1.097 1.0974 1.3764 1.0992 1.1028 1.1053 1.1063 1.1032 1.1073 1.1056 1.1078 1.1041 1.1042 1.4863 1.0883 1.5095 1.4219 1.4223 1.412 1.0945 1.408 1.095 1.4138 1.0957 1.4163 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 2 2 12 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 8 8 13 1 1 12 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 8 8 6 9 9 7 10 10 7 11 11 5 20 20 5 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 32 32 12 14 14 15 16 16 17 33 33 18 34 34 19 35 35 19 36 36 18 37 37 118.3569 116.7449 124.8857 119.9057 122.0174 118.0752 119.4515 123.1447 117.3922 117.7462 121.1234 121.1262 122.0411 118.8947 119.064 122.4837 118.5821 118.9341 132.352 115.3118 112.3253 110.3387 112.1749 112.0782 107.6669 107.3992 106.9413 110.4421 111.6489 111.8793 107.2485 107.9696 107.4489 110.8582 111.5955 111.5623 107.2135 107.1865 108.2124 119.3242 122.4669 118.1725 121.3204 119.3439 119.3356 123.8468 117.509 118.6422 120.5607 120.8527 118.5844 120.8435 117.6196 121.5368 120.2085 119.8054 119.9861 120.047 119.9579 119.9951 119.6977 120.1009 120.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 22 22 8 8 32 32 1 1 12 12 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 9 6 9 7 10 7 10 12 22 12 22 5 20 5 20 23 24 25 23 24 25 5 21 5 21 26 27 28 26 27 28 3 20 3 20 4 21 4 21 29 30 31 29 30 31 13 32 13 32 1 14 1 14 15 16 15 16 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -1.1149 179.3567 -179.8932 0.5783 0.505 -178.227 179.175 0.443 -167.4927 11.1934 13.8179 -167.496 0.6088 -179.5965 -179.8444 -0.0496 178.0767 58.0373 -62.2866 -1.46 -121.4994 118.1767 0.6481 -179.2628 179.4524 -0.4585 169.7733 -70.9909 49.4762 -8.9831 110.2526 -129.2802 0.5202 -179.2742 -178.7384 1.4672 -1.1613 178.7493 178.0974 -1.9921 89.2481 -151.318 -30.1298 -89.9855 29.4485 150.6366 179.3046 1.5426 0.5885 -177.1735 -0.1456 179.9773 177.7124 -2.1646 175.2765 -4.2013 -4.8439 175.6783 -179.55 -0.1029 -0.0777 179.3694 179.7189 -0.1393 0.2131 -179.6451 -0.1031 179.8216 -179.5625 0.3622 -0.1673 179.8687 179.6854 -0.2786 0.1511 -179.9283 -179.7735 0.1472 -0.0168 -179.9374 179.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 232.1919999999999 AuxInfo=1/0/N:11,9,10,19,17,18,15,16,8,12,6,7,5,3,4,14,2,13,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37O1C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s5;s8;s1s12;s13;s14;s14;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306673 0.000000 5.199060 1.410999 0.000000 5.121143 1.410097 2.440050 0.000000 7.116923 2.811917 2.431139 2.433098 0.000000 6.557669 2.432949 1.399896 2.808334 1.402179 0.000000 6.496681 2.431366 2.805418 1.400963 1.401599 2.425098 0.000000 2.836963 1.472738 2.489990 2.507335 4.284504 3.775106 3.786207 0.000000 5.041808 2.518279 1.494777 3.810520 3.798532 2.507260 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5.015869 2.527915 4.347650 0.000000 6.137197 8.925006 10.158973 9.161540 11.576468 11.381677 10.524004 7.701061 10.357816 8.215044 13.007032 6.357544 5.450008 3.942246 3.442615 3.440050 2.180369 2.183671 1.095870 12.308332 10.863307 7.983085 11.441870 9.882700 10.116832 8.894110 7.626655 7.603056 13.325921 13.219108 13.734377 6.097402 4.331977 4.359732 2.511052 2.515311 0.000000 0.9968913 0.1465439 0.1284661 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= 222 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9616 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.32D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -770.514873835821 -770.643906553026 -0.129032717205 -770.773485436577 -0.129578883550 -768.700246490512 2.073238946065 -770.610844423493 -1.910597932981 -770.863338202527 -0.252493779034 -770.873351512030 -0.010013309503 -770.876194264037 -0.002842752007 -770.876390410913 -0.000196146876 -770.876395519181 -0.000005108268 -770.876525348577 -0.000129829395 -770.876525422654 -0.000000074077 -770.876525796312 -0.000000373659 -770.876525859261 -0.000000062949 -770.876525895606 -0.000000036345 -770.876525895998 -0.000000000392 -770.876525896092 -0.000000000094 -770.876525896049 0.000000000043 -770.876525896 18 7.678345090230e+02 -4.325061752621e+03 1.519833992568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86506875e-01 -4.25280960e-01 -1.08678355e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 1 1 -0.007026426 0.029034934 0.072073896 0.002400804 -0.000348213 -0.001542565 0.001618108 -0.005584322 0.003206867 0.000092033 0.004871670 -0.004522270 0.008482283 -0.000724897 -0.001901555 -0.000908656 0.002735793 -0.000908811 -0.000745776 -0.001988669 0.001756734 0.019052055 0.000594328 0.010009723 -0.005058714 -0.008410593 0.005952947 -0.007009474 0.010729716 -0.001965355 0.010652583 -0.001507774 -0.004705491 -0.015169426 -0.001079190 -0.006650719 0.001182934 -0.023243764 -0.059593934 0.007894311 0.004093141 0.005101113 0.006669743 -0.004374340 -0.005108377 -0.004286635 0.007008830 0.006833779 0.000430040 -0.008491442 -0.005920934 -0.006791002 0.006640390 0.003352833 -0.008829770 -0.003274852 -0.006546627 0.003200906 -0.005355198 0.001484507 0.002656282 0.004857409 -0.003036107 -0.007788835 -0.001226267 0.001918772 0.004016095 -0.001990896 -0.000704748 -0.004204449 -0.000641985 0.000027078 -0.002299808 0.000985437 0.004440147 0.004107112 0.001008656 -0.002362741 -0.003522258 0.001076480 -0.001443279 -0.002638748 0.001474047 0.002519867 0.001161495 -0.002178977 -0.004641256 0.001026663 0.004063733 -0.001140025 0.001542196 -0.003255999 0.002465137 0.003142290 -0.002060955 -0.004305959 0.003251479 -0.002189200 -0.000492216 0.001350512 0.001046016 0.001445634 -0.000214656 -0.003912046 -0.002887421 -0.003828403 0.002620607 0.000256570 -0.003606889 -0.001001608 -0.002465214 0.072073896 0.010673707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.894626921496 -770.894833629677 -0.000206708181 -770.894834002949 -0.000000373272 -770.894862730379 -0.000028727429 -770.894860935097 0.000001795281 -770.894863310171 -0.000002375074 -770.894863237673 0.000000072498 -770.894863339087 -0.000000101414 -770.894863343351 -0.000000004263 -770.894863343583 -0.000000000232 -770.894863343578 0.000000000005 -770.894863343602 -0.000000000024 -770.894863344 12 7.668146612486e+02 -4.280913650732e+03 1.498361225860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.735935 -9.976512 -9.925116 -9.922650 -9.922590 -9.919668 -9.918291 -9.916787 -9.915979 -9.915331 -9.913905 -9.911401 -9.906776 -9.903718 -9.902879 -9.902007 -9.898468 -9.898147 -9.892713 -0.928767 -0.791603 -0.781722 -0.733391 -0.715587 -0.702066 -0.685839 -0.679934 -0.639928 -0.632823 -0.617221 -0.583181 -0.554093 -0.540112 -0.523056 -0.510239 -0.483839 -0.468238 -0.445545 -0.431948 -0.415962 -0.404768 -0.396258 -0.388102 -0.385171 -0.378431 -0.374268 -0.371191 -0.367928 -0.364157 -0.360331 -0.358049 -0.355171 -0.348887 -0.331323 -0.319615 -0.318085 -0.314469 -0.304334 -0.302260 -0.298392 -0.288332 -0.260659 -0.233730 -0.228511 -0.218857 -0.200928 -0.194280 -0.107724 -0.056629 -0.041929 -0.036187 -0.007068 0.037521 0.065052 0.085277 0.090355 0.096409 0.100584 0.103327 0.112819 0.124492 0.127844 0.129902 0.134591 0.140844 0.144069 0.154061 0.156577 0.158088 0.162643 0.166159 0.167464 0.175105 0.182877 0.186165 0.199943 0.201569 0.214139 0.224442 0.228978 0.234241 0.237862 0.239915 0.249782 0.251980 0.258287 0.264796 0.268109 0.280769 0.283119 0.287460 0.292537 0.298473 0.301705 0.312250 0.315721 0.324600 0.334692 0.336534 0.345542 0.350995 0.353441 0.359014 0.363088 0.372373 0.376729 0.381640 0.383605 0.388623 0.392548 0.401709 0.405680 0.406982 0.419202 0.421217 0.424559 0.426342 0.430471 0.433470 0.445981 0.454635 0.459877 0.469917 0.475013 0.480961 0.494022 0.501388 0.513723 0.530632 0.536979 0.562475 0.577629 0.581834 0.595605 0.605711 0.614835 0.628343 0.634069 0.644516 0.656444 0.676772 0.712348 0.733558 0.735498 0.765536 0.782415 0.792760 0.822970 0.833914 0.849808 0.878115 0.886213 0.899481 0.909048 0.932704 0.951465 0.962270 0.981229 0.990580 1.011463 1.018620 1.039717 1.050287 1.061021 1.065455 1.079011 1.097820 1.099000 1.116457 1.122039 1.130017 1.140111 1.159933 1.177880 1.202083 1.225764 1.239849 1.269946 1.292841 1.302108 1.322194 1.324849 1.407458 1.447688 1.482740 1.533059 1.691414 22.280349 22.400359 22.496871 22.537577 22.549783 22.577712 22.601713 22.615904 22.632033 22.639975 22.647043 22.676553 22.691252 22.709820 22.724575 22.774474 22.797277 22.807954 41.563465 29.117493 15.955562 15.955267 15.955281 15.955886 15.954297 15.953503 15.954537 15.955962 15.952935 15.955578 15.955612 15.954314 15.952373 15.953457 15.953448 15.955337 15.955907 15.955463 2.586702 1.471804 1.510762 1.538394 1.481239 1.616230 1.592785 1.621731 1.380308 1.523670 1.499748 1.603966 1.477080 1.530451 1.436754 1.429006 1.263879 1.159658 1.193652 1.295272 1.334565 1.437894 1.358975 0.915691 1.346997 1.192573 0.944636 1.067294 1.156965 1.250005 1.459001 1.289997 1.266145 1.364454 1.350169 1.343963 1.144311 1.514017 1.114705 1.473938 1.467063 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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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85918 0.97325 0.86930 1.33790 0.98807 1.03936 0.46938 0.35162 0.23608 1.17433 0.81381 0.74497 0.52158 0.89973 0.82998 0.87762 -0.08515 0.11650 -0.08778 1.17444 0.81384 0.75772 0.40873 0.92121 0.78142 0.85537 -0.10567 0.10611 -0.04406 1.17443 0.81382 0.75695 0.41116 0.91623 0.78951 0.85648 -0.06300 0.07283 -0.09743 1.17444 0.81398 0.76143 0.38137 0.90334 0.78793 0.87363 -0.12923 0.07272 -0.12123 1.17436 0.81394 0.74752 0.58075 0.92030 0.81914 0.88468 0.20734 0.25283 0.22697 1.17437 0.81394 0.74838 0.57510 0.91246 0.82570 0.88501 0.17066 0.26288 0.25065 1.17442 0.81376 0.75458 0.61534 0.92405 0.72620 0.94139 -0.04189 0.20467 0.12489 1.17418 0.81427 0.72119 0.74934 0.93914 0.91237 0.88316 0.26926 0.21218 0.17753 1.17419 0.81425 0.72196 0.75249 0.92178 0.90825 0.90317 0.23632 0.21589 0.21730 1.17419 0.81432 0.72355 0.73127 0.87462 0.92824 0.93044 0.15665 0.23802 0.24202 1.17434 0.81383 0.74700 0.57512 0.90754 0.79506 0.92205 0.02175 0.25791 0.11704 1.17459 0.81371 0.78512 0.38688 0.93639 0.70238 0.83763 0.05105 0.17437 0.06436 1.17439 0.81382 0.75406 0.47652 0.90995 0.79351 0.89145 -0.09791 0.15924 -0.15985 1.17439 0.81397 0.75330 0.56076 0.93780 0.77528 0.89339 0.11625 0.21531 0.10462 1.17440 0.81400 0.75535 0.56100 0.91310 0.76284 0.92727 0.02790 0.21545 0.20037 1.17441 0.81410 0.75330 0.53205 0.91114 0.78487 0.91046 -0.03021 0.23208 0.17014 1.17441 0.81412 0.75442 0.53547 0.93743 0.77650 0.89197 0.10805 0.20765 0.03562 1.17444 0.81413 0.75864 0.53224 0.93551 0.76651 0.89152 0.11620 0.20253 0.03864 0.51704 0.24457 0.51699 0.24727 0.51140 0.22034 0.51289 0.25380 0.50735 0.24669 0.50723 0.25214 0.51284 0.24887 0.50887 0.26103 0.50786 0.24714 0.50594 0.25556 0.50999 0.26325 0.50980 0.26259 0.52196 0.25049 0.51890 0.26273 0.50940 0.21006 0.51596 0.25629 0.51566 0.25334 0.51559 0.25320 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 35 36 37 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 H H H H -0.256674 0.194416 0.330889 0.369022 0.481625 -0.627813 -0.619142 -0.237400 -0.852633 -0.865590 -0.813304 -0.331632 0.073523 0.284831 -0.345073 -0.351681 -0.252346 -0.235637 -0.230364 0.238395 0.235739 0.268262 0.233313 0.245952 0.240629 0.238295 0.230098 0.245003 0.238495 0.226768 0.227607 0.227558 0.218369 0.280536 0.227752 0.231005 0.231208 0.00000 7.86732101e-01 3.31240959e-01 -1.17683273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9997 0.8419 -2.9912 3.6953 -87.5648 -115.3913 -109.4794 -4.0421 5.9893 -5.7168 16.5804 -11.2461 -5.3342 -4.0421 5.9893 -5.7168 -37.2499 21.8284 -5.7633 4.9253 3.5711 -16.0987 4.4558 17.4460 3.8664 -4.1419 -8043.4415 -480.8008 -1210.8673 150.6193 -83.8395 246.9775 276.1654 -43.6110 254.2285 -1720.0119 -1664.7813 -270.6756 -27.7757 -30.1040 42.6861 0 -770.8948633 4.484E-9 6.608E-6 12.3271003,-8.3612201,-3.9658803,-3.0051673,4.4528742,-4.2503213 C01 [X(C18H18O1)] 0.7867321 0.331241 -1.1768327 @ -0.000001888 0.000011530 -0.000002760 0.000013269 -0.000009096 -0.000019345 -0.000008625 -0.000007006 0.000006866 0.000009184 0.000005420 0.000003118 0.000006022 0.000002162 0.000001131 -0.000002578 0.000017814 0.000000277 -0.000003133 -0.000006767 0.000009122 0.000005730 0.000011795 0.000007002 -0.000006182 -0.000014334 -0.000001102 -0.000018598 -0.000006031 0.000001840 0.000001369 -0.000003001 0.000002173 0.000008047 0.000000230 -0.000008462 -0.000003370 -0.000015690 0.000016575 -0.000007769 0.000000724 -0.000012416 0.000005915 -0.000000601 -0.000002628 0.000011131 -0.000002301 0.000003648 0.000004253 -0.000001687 -0.000000318 -0.000007431 0.000001219 -0.000003533 -0.000002965 -0.000004389 0.000003869 0.000002612 -0.000001110 0.000004003 -0.000000405 -0.000000451 -0.000002555 -0.000003513 0.000002104 0.000009659 0.000001260 -0.000002210 -0.000002432 -0.000002893 0.000007617 0.000003924 -0.000000649 0.000009275 0.000001370 0.000001857 -0.000003537 -0.000002749 -0.000004249 0.000003450 0.000000580 0.000001837 -0.000001896 0.000004016 0.000000569 0.000002030 -0.000001580 -0.000000014 0.000003255 0.000002829 -0.000001233 -0.000004027 0.000003428 -0.000006073 0.000000971 -0.000021384 0.000013139 0.000004189 0.000004241 -0.000004235 0.000000952 -0.000001042 0.000001021 0.000000519 -0.000002174 -0.000000790 0.000000295 -0.000001841 -0.000000622 -0.000001416 -0.000003351 232.1919999999999 AuxInfo=1/0/N:11,9,10,19,17,18,15,16,8,12,6,7,5,3,4,14,2,13,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37O1C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s5;s8;s1s12;s13;s14;s14;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000264856 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:11,9,10,19,17,18,15,16,8,12,6,7,5,3,4,14,2,13,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37O1C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s5;s8;s1s12;s13;s14;s14;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13351.inp" -scrdir="/scratch/" chk=000264856-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 000264856 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 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000117 0.000035 0.108832 0.028401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.385898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.8429285704 226 528 226 67 67 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 37 37 37 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 0 0 0 232.1919999999999 AuxInfo=1/0/N:11,9,10,19,17,18,15,16,8,12,6,7,5,3,4,14,2,13,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37O1C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s5;s8;s1s12;s13;s14;s14;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275410 0.000000 4.952703 1.445438 0.000000 5.347188 1.441669 2.479353 0.000000 7.124433 2.882925 2.472566 2.479532 0.000000 6.357645 2.472293 1.410606 2.833944 1.415850 0.000000 6.662452 2.465822 2.823515 1.413493 1.414897 2.423189 0.000000 2.827019 1.465714 2.478796 2.577564 4.345996 3.781027 3.843219 0.000000 4.595145 2.596239 1.522425 3.896006 3.841025 2.515747 4.344721 2.912278 0.000000 5.472264 2.603233 3.900989 1.518215 3.834951 4.349757 2.505512 3.110841 5.197843 0.000000 8.633041 4.399558 3.861743 3.866961 1.516910 2.554580 2.553796 5.862373 5.065708 5.053228 0.000000 2.412322 2.600165 3.811414 3.232543 5.409268 5.044408 4.632283 1.376373 4.240194 3.106928 6.909931 0.000000 1.278564 3.901029 4.900478 4.698140 6.775049 6.241866 6.088143 2.471249 4.931751 4.533953 8.288630 1.486257 0.000000 2.409339 5.179953 6.305805 5.727290 7.989588 7.599022 7.138376 3.839172 6.425995 5.204397 9.483269 2.585701 1.509502 0.000000 3.719343 5.527004 6.824832 5.721699 8.136966 7.989423 7.093868 4.408708 7.224759 4.854242 9.569750 3.033593 2.586767 1.421907 0.000000 2.798208 6.393873 7.390829 7.071418 9.252526 8.741301 8.480443 4.976889 7.280680 6.617700 10.759857 3.861123 2.506937 1.422272 2.446109 0.000000 4.869277 6.924196 8.232687 7.037960 9.477897 9.382211 8.380050 5.820004 8.620011 6.042887 10.883588 4.444997 3.870753 2.461170 1.412030 2.821791 0.000000 4.205691 7.631811 8.704948 8.171416 10.448979 10.027529 9.580442 6.259233 8.663823 7.532117 11.941134 5.044559 3.816312 2.461461 2.826003 1.408015 2.447251 0.000000 5.068275 7.864847 9.080345 8.161271 10.554273 10.318393 9.540417 6.618157 9.263983 7.289940 12.001727 5.284314 4.354290 2.846376 2.449848 2.446524 1.413847 1.416316 0.000000 7.020838 3.461492 2.165345 3.930956 2.171895 1.097016 3.418721 4.643509 2.684621 5.446526 2.754006 5.962801 7.056695 8.467534 8.953745 9.535503 10.355127 10.859136 11.233779 0.000000 7.509910 3.454344 3.920839 2.164837 2.169952 3.418320 1.097417 4.735164 5.441883 2.664889 2.751089 5.334479 6.814583 7.721005 7.489459 9.107435 8.688832 10.115260 9.933142 4.325880 0.000000 2.352215 2.175814 2.612511 3.507012 4.874049 4.018489 4.634749 1.099189 2.426420 4.186436 6.360731 2.062041 2.537226 4.040996 4.907465 4.934385 6.287292 6.305789 6.887246 4.683813 5.609714 0.000000 5.615073 3.499168 2.168166 4.647178 3.994114 2.578366 4.809907 3.999193 1.102773 6.053632 4.959903 5.335042 6.018533 7.513509 8.321678 8.330321 9.715582 9.719691 10.348820 2.272980 5.882504 3.517496 0.000000 4.158190 2.922938 2.193072 4.278635 4.518761 3.271977 4.888882 2.883629 1.105255 5.445904 5.770443 4.040369 4.557946 6.009505 6.880263 6.773573 8.237510 8.145223 8.799885 3.474231 5.970878 2.299498 1.782553 0.000000 4.177005 2.949455 2.192690 4.289062 4.501594 3.252113 4.879974 2.930724 1.106324 5.455101 5.753813 4.187650 4.676895 6.183803 7.085905 6.941981 8.464040 8.341038 9.022671 3.441816 5.955816 2.198838 1.780366 1.777120 0.000000 6.551650 3.496703 4.638765 2.166061 3.982194 4.804082 2.569595 4.180165 6.041067 1.103153 4.942889 4.191183 5.590093 6.156808 5.649388 7.574506 6.719899 8.402600 8.033758 5.874674 2.258086 5.237067 6.804768 6.376722 6.328719 0.000000 5.358758 3.012964 4.341943 2.184356 4.456644 4.891484 3.188973 3.255934 5.532976 1.107278 5.667525 2.953901 4.308556 4.802422 4.327875 6.215864 5.457783 7.048411 6.730185 5.971466 3.335426 4.350325 6.427075 5.565839 5.878751 1.779720 0.000000 4.993327 2.879283 4.244601 2.185926 4.544514 4.888217 3.304103 2.990193 5.377264 1.105577 5.819648 2.760456 4.035466 4.624994 4.286222 6.010372 5.467482 6.902171 6.676031 5.966617 3.525471 3.997715 6.311785 5.649691 5.412080 1.786556 1.783961 0.000000 9.079419 4.890178 4.351883 4.357311 2.173716 3.081286 3.085816 6.326752 5.496459 5.489001 1.107844 7.326581 8.708075 9.867137 9.920322 11.142720 11.208744 12.301255 12.335732 3.185578 3.194653 6.844167 5.342169 6.043825 6.325011 5.372325 5.922098 6.378516 0.000000 9.178514 4.919993 4.621275 4.118467 2.180141 3.428698 2.720795 6.373100 5.924816 5.062549 1.104137 7.307598 8.731885 9.839916 9.797581 11.164693 11.063014 12.288154 12.246391 3.749887 2.504219 6.973721 5.907837 6.662555 6.513932 4.722822 5.758322 5.805725 1.780565 0.000000 9.017142 4.922013 4.115287 4.627324 2.179758 2.723449 3.425460 6.345265 5.082889 5.912592 1.104177 7.506406 8.811611 10.091606 10.294378 11.312470 11.642411 12.549120 12.704103 2.513491 3.742233 6.684864 4.767277 5.887486 5.712656 5.870322 6.582629 6.577679 1.780288 1.788966 0.000000 3.362731 2.952740 4.329780 3.088654 5.479167 5.387380 4.475290 2.164930 5.029644 2.493509 6.917543 1.088282 2.218246 2.763039 2.659684 4.170259 4.016510 5.141912 5.084268 6.393250 4.983935 3.065507 6.093886 4.871495 5.088895 3.504309 2.121937 2.188907 7.285554 7.193066 7.641209 0.000000 4.102115 4.934551 6.315004 4.902557 7.359025 7.365169 6.226858 4.036792 6.928786 3.887213 8.743133 2.710877 2.841381 2.194559 1.094532 3.448000 2.161189 3.920269 3.431086 8.381305 6.531337 4.749568 8.012886 6.681553 6.882258 4.614862 3.334963 3.376999 9.086023 8.903084 9.523455 1.990822 0.000000 2.408670 6.482389 7.303740 7.350664 9.363309 8.697088 8.736718 5.020740 6.971442 7.107325 10.878492 4.131642 2.652871 2.160070 3.426359 1.095003 3.916446 2.189608 3.449350 9.396501 9.463864 4.737209 7.968554 6.423829 6.555223 8.121962 6.783485 6.517226 11.277757 11.362508 11.340102 4.682210 4.340210 0.000000 5.844490 7.413247 8.783602 7.322286 9.784155 9.838650 8.592422 6.456083 9.319010 6.161028 11.124199 5.091117 4.758431 3.451286 2.175381 3.917443 1.095657 3.441145 2.178960 10.854517 8.767131 7.049763 10.409974 8.981554 9.220109 6.684089 5.534205 5.633639 11.422393 11.214399 11.947277 4.463497 2.480343 5.012052 0.000000 4.844129 8.559395 9.558844 9.178837 11.406919 10.911528 10.589693 7.149402 9.391387 8.595462 12.908999 6.002703 4.680138 3.451953 3.921615 2.173373 3.440775 1.095613 2.181244 11.697291 11.159076 7.079645 10.417240 8.830943 9.019534 9.481262 8.122200 7.954756 13.270550 13.289166 13.480377 6.183622 5.015868 2.527915 4.347649 0.000000 6.137196 8.925005 10.158972 9.161539 11.576467 11.381676 10.524004 7.701060 10.357816 8.215043 13.007032 6.357544 5.450007 3.942246 3.442615 3.440049 2.180368 2.183671 1.095870 12.308332 10.863307 7.983084 11.441869 9.882700 10.116831 8.894109 7.626655 7.603055 13.325921 13.219107 13.734377 6.097402 4.331977 4.359732 2.511051 2.515310 0.000000 C18H18O 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 0 0 0 232.1919999999999 AuxInfo=1/0/N:11,9,10,19,17,18,15,16,8,12,6,7,5,3,4,14,2,13,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:37O1C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s5;s8;s1s12;s13;s14;s14;s15;s16;s17s18;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9968914 0.1465439 0.1284662 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= 11325 NPrTT= 57744 LenC2= 9616 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.32D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -770.558079747383 -770.672452035810 -0.114372288427 -770.737509584843 -0.065057549033 -768.403323521415 2.334186063428 -770.635144940775 -2.231821419360 -770.869382529412 -0.234237588637 -770.884589234471 -0.015206705059 -770.894454784828 -0.009865550357 -770.894932174614 -0.000477389786 -770.894940015844 -0.000007841230 -770.894945622464 -0.000005606619 -770.894884220071 0.000061402393 -770.894884382103 -0.000000162033 -770.894884293927 0.000000088176 -770.894884555703 -0.000000261776 -770.894884572997 -0.000000017294 -770.894884573685 -0.000000000688 -770.894884573733 -0.000000000048 -770.894884573776 -0.000000000043 -770.894884574 19 7.668145380735e+02 -4.280913585307e+03 1.498361234089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859151. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.25D+03 2.80D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.16D+02 3.92D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 8.82D-01 1.04D-01. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.42D-04 1.59D-03. 71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.73D-08 1.72D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.02D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.38D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.441 -1.324 208.217 1.717 -1.947 91.805 713.520 -15.451 450.551 5.590 -10.989 145.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2494.900S Mon Mar 5 21:43:54 2018 -18.73594 -9.97651 -9.92512 -9.92265 -9.92260 -9.91967 -9.91829 -9.91679 -9.91598 -9.91532 -9.91391 -9.91140 -9.90678 -9.90370 -9.90289 -9.90202 -9.89847 -9.89815 -9.89271 -0.92877 -0.79161 -0.78172 -0.73339 -0.71558 -0.70207 -0.68584 -0.67993 -0.63993 -0.63282 -0.61722 -0.58318 -0.55409 -0.54011 -0.52306 -0.51024 -0.48384 -0.46824 -0.44555 -0.43195 -0.41596 -0.40477 -0.39626 -0.38810 -0.38517 -0.37843 -0.37427 -0.37119 -0.36793 -0.36415 -0.36033 -0.35805 -0.35517 -0.34889 -0.33132 -0.31961 -0.31808 -0.31447 -0.30434 -0.30226 -0.29839 -0.28833 -0.26065 -0.23373 -0.22851 -0.21885 -0.20092 -0.19428 -0.10772 -0.05663 -0.04193 -0.03618 -0.00707 0.03753 0.06504 0.08526 0.09034 0.09641 0.10058 0.10331 0.11282 0.12448 0.12784 0.12990 0.13459 0.14084 0.14407 0.15406 0.15657 0.15809 0.16264 0.16616 0.16746 0.17510 0.18289 0.18617 0.19995 0.20157 0.21416 0.22446 0.22899 0.23425 0.23787 0.23991 0.24977 0.25201 0.25828 0.26480 0.26811 0.28078 0.28311 0.28744 0.29254 0.29851 0.30173 0.31212 0.31571 0.32458 0.33469 0.33653 0.34555 0.35099 0.35343 0.35902 0.36308 0.37235 0.37674 0.38164 0.38362 0.38861 0.39256 0.40164 0.40566 0.40697 0.41922 0.42123 0.42452 0.42635 0.43045 0.43350 0.44599 0.45462 0.45987 0.46991 0.47503 0.48098 0.49401 0.50140 0.51372 0.53067 0.53698 0.56247 0.57762 0.58181 0.59561 0.60571 0.61483 0.62834 0.63407 0.64453 0.65646 0.67678 0.71236 0.73356 0.73552 0.76559 0.78243 0.79279 0.82299 0.83393 0.84981 0.87812 0.88621 0.89948 0.90905 0.93271 0.95146 0.96225 0.98123 0.99055 1.01145 1.01861 1.03970 1.05029 1.06102 1.06545 1.07901 1.09782 1.09899 1.11645 1.12210 1.13003 1.14011 1.15994 1.17789 1.20210 1.22576 1.23983 1.26996 1.29286 1.30212 1.32220 1.32486 1.40746 1.44767 1.48275 1.53312 1.69140 22.28035 22.40036 22.49688 22.53758 22.54978 22.57772 22.60171 22.61591 22.63203 22.63997 22.64704 22.67655 22.69125 22.70982 22.72457 22.77447 22.79729 22.80795 41.56346 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 35 36 37 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 H H H H -0.256666 0.194409 0.330851 0.368987 0.481582 -0.627686 -0.619027 -0.237414 -0.852580 -0.865606 -0.813292 -0.331656 0.073522 0.284922 -0.345164 -0.351769 -0.252402 -0.235621 -0.230334 0.238350 0.235709 0.268250 0.233310 0.245941 0.240628 0.238304 0.230124 0.245009 0.238510 0.226775 0.227605 0.227482 0.218388 0.280570 0.227781 0.231002 0.231207 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 O C C C C C C C C C C C C C C C C C C -0.256666 0.194409 0.330851 0.368987 0.481582 -0.389336 -0.383318 0.030836 -0.132702 -0.152169 -0.120402 -0.104174 0.073522 0.284922 -0.126775 -0.071199 -0.024621 -0.004619 0.000873 0.00000 7.37832746e-01 -1.23375735e+00 2.15964426e-01 4.02441054e+02 -1.32354949e+00 2.08217018e+02 1.71709045e+00 -1.94712590e+00 9.18050173e+01 -18.6889 -10.4615 -0.0010 -0.0008 -0.0005 3.6860 4.3004 5.9672 13.3795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1024 -6.4003 12.9581 47.6746 52.8330 83.2785 149.2308 167.2727 177.4742 181.7510 199.9735 205.4733 224.6966 276.2763 300.8171 303.7870 325.8673 374.4397 399.2177 402.3940 444.3450 463.7246 490.8260 516.7594 529.9851 559.8129 564.8357 584.1019 614.2982 649.2278 675.9380 695.1282 748.6453 753.1089 796.4364 852.0301 861.2166 867.3792 881.5832 900.0211 936.7218 940.7012 963.8900 988.5603 989.1940 1010.6484 1012.1226 1014.9340 1015.5465 1021.1414 1035.2238 1040.5861 1043.3118 1043.7402 1049.3476 1086.3420 1161.7861 1171.9366 1187.6424 1215.7830 1224.3522 1268.3818 1301.1434 1309.5921 1323.7969 1346.0696 1375.8860 1385.8479 1395.3872 1397.4263 1401.5811 1420.5327 1432.8054 1445.9037 1471.3677 1472.5505 1474.1653 1476.0294 1479.5607 1488.2124 1494.6249 1513.5808 1565.1370 1586.9676 1607.7683 1616.1101 1626.9569 2968.8537 2973.9264 2980.4283 3048.2007 3055.3794 3059.1135 3082.4959 3086.2628 3086.6031 3106.5479 3115.1390 3121.7133 3126.3954 3136.5749 3148.9197 3158.2665 3168.3787 3216.4736 1.0178 4.0028 3.9205 4.2959 4.3273 2.8919 3.2101 3.3937 2.8904 2.2491 5.2628 2.3326 1.7405 2.6507 1.2181 4.7580 2.7192 2.9746 3.3531 4.2060 3.5979 3.8708 5.9897 4.5358 3.0443 3.8659 3.1409 3.9428 6.4193 6.6807 3.6981 1.5766 3.0366 4.3258 2.2795 1.3686 2.9218 1.4596 1.8310 1.3021 2.5811 1.4699 3.4858 1.4665 4.8431 1.3153 2.4535 1.3391 1.6232 1.8339 1.7634 1.5693 1.6678 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