Gaussian 09 GINC-KIMIK2025 CBGUSER 000266863 EM64L-G09RevD.01 3-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 260.20209999999986 0 1 AuxInfo=1/0/N:18,15,21,12,13,19,20,10,11,16,17,9,8,6,4,14,7,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s1s6;s5;s7s8;s4;s4;s10;s11;s1;s12s13;s14;s14;s2;s16;s17;s19s20;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1586.inp" -scrdir="/scratch/" chk=000266863.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266863 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 16 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R39 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 7 14 5 18 4 5 6 10 11 8 7 22 9 9 23 24 12 25 13 26 15 27 15 28 16 17 29 19 30 20 31 34 35 36 21 32 21 33 37 1.3978 1.3941 1.3923 1.4511 1.4771 1.4108 1.4034 1.4044 1.4051 1.4053 1.3975 1.0903 1.4036 1.3915 1.0902 1.0887 1.3972 1.0887 1.3964 1.0919 1.3985 1.0887 1.3989 1.089 1.3986 1.4048 1.0883 1.3985 1.0865 1.3939 1.0875 1.0964 1.0928 1.0941 1.3979 1.0899 1.4019 1.0901 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 4 5 3 3 10 2 2 3 3 3 7 1 1 6 5 5 9 7 7 8 4 4 12 4 4 13 10 10 15 11 11 15 1 1 16 12 12 13 14 14 19 14 14 20 2 2 2 34 34 35 16 16 21 17 17 21 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 18 5 6 6 10 11 11 3 8 8 7 22 22 6 9 9 9 23 23 8 24 24 12 25 25 13 26 26 15 27 27 15 28 28 16 17 17 13 29 29 19 30 30 20 31 31 34 35 36 35 36 36 21 32 32 21 33 33 20 37 37 119.5074 114.819 122.3453 119.552 118.0859 120.3133 119.9741 119.7081 122.5543 115.1687 122.0621 119.1902 120.36 120.4293 122.7553 114.1711 122.843 119.6961 119.1158 121.1857 118.1217 120.0487 121.8286 119.964 120.0216 120.0143 120.0057 119.4708 120.5204 120.2145 119.825 119.9603 120.1852 119.8129 120.0019 124.0675 113.1887 122.6226 119.9209 120.0464 120.0327 117.9686 121.1415 120.8832 118.0735 119.9369 121.9891 101.9327 109.8163 110.7113 111.3053 111.0717 111.6099 120.6438 119.4327 119.9231 120.5198 119.6327 119.8472 120.1706 120.0149 119.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 14 14 7 7 18 18 5 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 10 10 2 2 3 3 3 3 22 22 1 1 6 6 5 5 23 23 4 4 25 25 4 4 26 26 10 10 27 27 11 11 28 28 1 1 17 17 1 1 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 33 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 14 14 5 5 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 9 16 17 3 8 34 35 36 10 11 10 11 2 8 2 8 7 22 7 22 12 25 12 25 13 26 13 26 9 23 9 23 1 9 1 9 8 24 8 24 7 24 7 24 15 27 15 27 15 28 15 28 13 29 13 29 12 29 12 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 37 20 37 19 37 19 37 -43.6187 141.7593 -28.1393 155.7789 71.4861 -113.7427 179.5563 61.4644 -62.2295 -130.6509 50.1225 50.8712 -128.3554 -3.9078 -178.3226 174.5914 0.1766 178.5354 0.1754 -0.0071 -178.367 -179.0341 1.0898 0.1946 -179.6816 178.7981 -1.8408 -0.4332 178.9278 -174.8877 4.554 -0.0881 179.3536 -174.4153 -0.2568 3.9435 178.102 174.9608 -4.6708 0.3442 -179.2875 -0.1668 179.458 -179.5966 0.0282 0.1645 -179.9987 -179.9593 -0.1226 0.3136 -179.6442 -179.0407 1.0016 -0.286 179.6759 179.8775 -0.1606 0.0462 -179.9157 -179.9962 0.0419 -175.8932 3.1782 -0.1701 178.9013 176.0993 -3.6393 -0.0471 -179.7857 0.115 179.8747 -178.9589 0.8008 0.3222 -179.8771 -179.9448 -0.1441 0.1543 -179.9836 -179.6043 0.2579 -0.3797 179.7579 179.82 -0.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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= 12561 NPrTT= 64750 LenC2= 10976 LenP2D= 35283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.36D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00699 0.00998 0.01452 0.01735 0.01828 0.01955 0.02032 0.02039 0.02053 0.02061 0.02074 0.02076 0.02084 0.02091 0.02093 0.02098 0.02103 0.02106 0.02107 0.02109 0.02112 0.02113 0.02114 0.02116 0.02126 0.02132 0.02141 0.02159 0.02288 0.02746 0.03116 0.10204 0.10589 0.15431 0.15918 0.15969 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16030 0.16041 0.16141 0.16250 0.17142 0.20253 0.21970 0.21995 0.22040 0.22149 0.22716 0.23271 0.23484 0.23602 0.23956 0.24814 0.24993 0.25304 0.26570 0.32304 0.33358 0.34132 0.34473 0.34565 0.34775 0.34792 0.34807 0.34833 0.34875 0.34938 0.34963 0.34969 0.35005 0.35063 0.35118 0.35194 0.35723 0.36717 0.38721 0.41284 0.41590 0.41644 0.41895 0.42076 0.43281 0.44852 0.45049 0.45154 0.45364 0.45667 0.45775 0.45856 0.45915 0.46035 0.46221 0.46431 0.46938 0.48218 0.49885 0.52074 RFO step: Lambda=-5.59554414D-08. 1 2 3 0.00203817 0.00000480 0.00000000 0.00000088 0.00000002 0.00000002 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 R39 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 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 D83 D84 D85 2.68238 2.67915 2.68493 2.79084 2.82366 2.70181 2.68455 2.68842 2.68939 2.66787 2.66605 2.06859 2.66487 2.66345 2.06803 2.06646 2.66757 2.07225 2.66687 2.06685 2.67218 2.07084 2.67361 2.07097 2.67419 2.66963 2.07067 2.67029 2.06819 2.66741 2.06753 2.08019 2.09309 2.09049 2.67302 2.07085 2.67457 2.07032 2.06931 2.11184 1.99956 2.15031 2.08121 2.05112 2.09991 2.11697 2.06562 2.13020 2.04202 2.11032 2.11274 2.08314 2.08594 2.13619 2.03062 2.11168 2.10971 2.06146 2.11201 2.07031 2.08636 2.12651 2.11149 2.08561 2.08590 2.10501 2.07997 2.09821 2.09709 2.08964 2.09645 2.10335 2.08595 2.09387 2.14968 2.01884 2.11209 2.08380 2.09931 2.10008 2.07640 2.10187 2.10481 2.08261 2.07602 2.12455 1.84339 1.92585 1.94296 1.91900 1.91584 1.91570 2.10707 2.08100 2.09508 2.10270 2.08453 2.09595 2.08546 2.09852 2.09919 -0.73185 2.51293 -0.55185 2.66628 1.31943 -1.86037 -3.12739 1.08263 -1.04893 -2.49964 0.68245 0.67823 -2.42286 0.02171 -3.08020 3.12762 0.02570 3.10305 0.01789 -0.00432 -3.08948 -3.10257 0.05944 -0.00030 -3.12148 3.09946 -0.04097 -0.00240 3.14035 -3.12604 0.01877 -0.02219 3.12262 -3.05490 -0.02120 0.03017 3.06387 3.06496 -0.07212 0.02500 -3.11208 -0.00348 3.13349 3.13480 -0.01141 0.00234 -3.13474 3.12352 -0.01356 0.00310 -3.13261 -3.13966 0.00781 -0.00166 3.14053 3.13540 -0.00560 -0.00104 3.13996 3.13464 -0.00755 -3.06973 0.05614 -0.00863 3.11724 3.07304 -0.06592 0.00620 -3.13277 0.00341 3.13518 -3.12243 0.00934 0.00152 3.14070 3.14041 -0.00359 0.00412 3.14097 -3.12758 0.00927 -0.00661 3.13972 3.13740 0.00055 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 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0.00001 0.00004 -0.00014 -0.00012 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00007 0.00000 -0.00004 0.00003 0.00005 -0.00002 0.00003 -0.00004 -0.00017 -0.00005 -0.00016 -0.00008 0.00009 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00029 0.00006 -0.00014 -0.00007 0.00020 0.00008 -0.00008 0.00001 0.00008 0.00010 -0.00018 -0.00007 -0.00017 0.00023 0.00048 -0.00035 -0.00012 0.00001 0.00010 -0.00011 0.00016 -0.00014 -0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00006 0.00002 0.00001 -0.00001 0.00002 -0.00010 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00377 0.00369 -0.00241 -0.00211 0.00008 0.00002 -0.00105 -0.00109 -0.00098 -0.00039 -0.00042 -0.00007 -0.00011 0.00045 0.00051 0.00013 0.00020 -0.00036 -0.00013 -0.00005 0.00017 0.00005 0.00017 0.00008 0.00020 -0.00004 -0.00008 -0.00007 -0.00011 -0.00013 -0.00008 -0.00020 -0.00014 -0.00017 -0.00009 -0.00041 -0.00034 0.00022 0.00027 0.00010 0.00015 0.00005 -0.00001 -0.00001 -0.00006 -0.00002 0.00000 -0.00014 -0.00012 0.00001 0.00003 0.00005 0.00007 -0.00004 0.00004 -0.00007 0.00002 0.00005 -0.00004 0.00003 -0.00006 0.00023 0.00010 -0.00009 -0.00022 -0.00022 -0.00019 0.00008 0.00011 0.00005 0.00001 0.00018 0.00014 -0.00002 0.00001 -0.00005 -0.00003 0.00001 0.00004 0.00005 0.00008 -0.00002 -0.00006 -0.00005 -0.00008 2.68222 2.67909 2.68477 2.79076 2.82375 2.70183 2.68456 2.68840 2.68940 2.66787 2.66606 2.06855 2.66489 2.66338 2.06803 2.06647 2.66756 2.07225 2.66684 2.06685 2.67216 2.07083 2.67360 2.07097 2.67418 2.66961 2.07067 2.67028 2.06819 2.66741 2.06754 2.08019 2.09310 2.09049 2.67302 2.07084 2.67453 2.07031 2.06931 2.11213 1.99962 2.15017 2.08114 2.05132 2.09998 2.11688 2.06563 2.13028 2.04211 2.11014 2.11267 2.08297 2.08617 2.13667 2.03027 2.11155 2.10972 2.06156 2.11190 2.07047 2.08623 2.12648 2.11151 2.08557 2.08593 2.10499 2.08001 2.09819 2.09706 2.08965 2.09646 2.10336 2.08598 2.09383 2.14968 2.01886 2.11205 2.08381 2.09932 2.10005 2.07640 2.10187 2.10480 2.08267 2.07599 2.12453 1.84344 1.92587 1.94297 1.91899 1.91587 1.91560 2.10709 2.08095 2.09510 2.10268 2.08453 2.09598 2.08545 2.09853 2.09920 -0.72808 2.51662 -0.55426 2.66417 1.31952 -1.86035 -3.12844 1.08154 -1.04991 -2.50003 0.68203 0.67816 -2.42297 0.02216 -3.07968 3.12775 0.02590 3.10269 0.01776 -0.00437 -3.08930 -3.10252 0.05960 -0.00023 -3.12129 3.09942 -0.04105 -0.00247 3.14024 -3.12617 0.01869 -0.02238 3.12248 -3.05507 -0.02129 0.02976 3.06354 3.06518 -0.07185 0.02510 -3.11193 -0.00344 3.13349 3.13479 -0.01147 0.00232 -3.13473 3.12337 -0.01368 0.00311 -3.13258 -3.13961 0.00789 -0.00170 3.14057 3.13533 -0.00558 -0.00099 3.13992 3.13467 -0.00760 -3.06950 0.05624 -0.00872 3.11702 3.07282 -0.06611 0.00627 -3.13266 0.00346 3.13519 -3.12225 0.00948 0.00150 3.14071 3.14036 -0.00362 0.00412 3.14101 -3.12753 0.00935 -0.00664 3.13967 3.13736 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.007820 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468687e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 7 14 5 18 4 5 6 10 11 8 7 22 9 9 23 24 12 25 13 26 15 27 15 28 16 17 29 19 30 20 31 34 35 36 21 32 21 33 37 1.4195 1.4177 1.4208 1.4768 1.4942 1.4297 1.4206 1.4227 1.4232 1.4118 1.4108 1.0946 1.4102 1.4094 1.0944 1.0935 1.4116 1.0966 1.4112 1.0937 1.4141 1.0958 1.4148 1.0959 1.4151 1.4127 1.0958 1.4131 1.0944 1.4115 1.0941 1.1008 1.1076 1.1062 1.4145 1.0958 1.4153 1.0956 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 4 4 5 3 3 10 2 2 3 3 3 7 1 1 6 5 5 9 7 7 8 4 4 12 4 4 13 10 10 15 11 11 15 1 1 16 12 12 13 14 14 19 14 14 20 2 2 2 34 34 35 16 16 21 17 17 21 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 14 18 5 6 6 10 11 11 3 8 8 7 22 22 6 9 9 9 23 23 8 24 24 12 25 25 13 26 26 15 27 27 15 28 28 16 17 17 13 29 29 19 30 30 20 31 31 34 35 36 35 36 36 21 32 32 21 33 33 20 37 37 120.9992 114.5663 123.2038 119.2444 117.5208 120.3157 121.2933 118.3516 122.0517 116.999 120.9125 121.0512 119.355 119.5155 122.3946 116.3458 120.9902 120.8776 118.1128 121.0093 118.6199 119.5398 121.8398 120.9797 119.4967 119.5134 120.6084 119.1732 120.2183 120.1542 119.7277 120.1176 120.5129 119.5163 119.97 123.1676 115.6707 121.0139 119.393 120.2815 120.3255 118.9689 120.4284 120.5965 119.3247 118.9473 121.7278 105.6182 110.343 111.3233 109.9507 109.7696 109.7617 120.7263 119.2323 120.039 120.4759 119.4349 120.0891 119.488 120.2366 120.2749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 14 14 7 7 18 18 5 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 10 10 2 2 3 3 3 3 22 22 1 1 6 6 5 5 23 23 4 4 25 25 4 4 26 26 10 10 27 27 11 11 28 28 1 1 17 17 1 1 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 14 14 5 5 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 9 16 17 3 8 34 35 36 10 11 10 11 2 8 2 8 7 22 7 22 12 25 12 25 13 26 13 26 9 23 9 23 1 9 1 9 8 24 8 24 7 24 7 24 15 27 15 27 15 28 15 28 13 29 13 29 12 29 12 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 37 20 37 19 37 19 -41.9319 143.9805 -31.6184 152.7665 75.5979 -106.5912 -179.186 62.03 -60.099 -143.2189 39.1018 38.8596 -138.8197 1.2441 -176.4824 179.1992 1.4726 177.7917 1.0251 -0.2473 -177.014 -177.764 3.4055 -0.0173 -178.8478 177.5859 -2.3477 -0.1377 179.9287 -179.1087 1.0756 -1.2712 178.9131 -175.033 -1.2146 1.7286 175.547 175.6093 -4.1324 1.4326 -178.3091 -0.1994 179.536 179.6109 -0.6537 0.134 -179.6072 178.9643 -0.777 0.1776 -179.4852 -179.8895 0.4477 -0.0952 179.9389 179.645 -0.3208 -0.0593 179.9065 179.6019 -0.4323 -175.8824 3.2166 -0.4942 178.6048 176.0725 -3.777 0.355 -179.4945 0.1952 179.6327 -178.9023 0.5353 0.0869 179.9489 179.9321 -0.2059 0.2359 179.9643 -179.1972 0.5312 -0.3788 179.8929 179.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:18,15,21,12,13,19,20,10,11,16,17,9,8,6,4,14,7,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s1s6;s5;s7s8;s4;s4;s10;s11;s1;s12s13;s14;s14;s2;s16;s17;s19s20;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523193 0.000000 3.715646 2.458270 0.000000 4.940531 2.952420 1.477118 0.000000 4.141589 1.392349 1.410823 2.530259 0.000000 2.453780 3.709488 1.403422 2.489247 2.413368 0.000000 1.397843 4.136432 2.415752 3.766986 2.749337 1.397544 0.000000 3.630033 2.361766 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8.550125 3.427975 8.021985 2.170261 3.923344 8.122286 1.095846 3.439359 2.180273 4.505210 7.917237 6.543480 4.656797 8.549504 6.442961 9.642913 8.796784 2.505330 5.017075 0.000000 4.565129 9.880889 7.575549 8.239528 8.483714 6.172544 5.809939 8.214277 6.959117 7.879397 9.465935 8.808013 10.248316 3.428854 9.958320 3.928777 2.170859 10.497031 3.439334 1.095565 2.181316 5.551945 9.138514 7.001020 7.060828 9.927053 8.783910 11.221798 10.747997 5.023053 2.525411 4.348217 0.000000 7.471747 2.065958 4.142613 4.130460 3.334854 5.477862 6.059415 4.242002 5.559856 5.099835 3.824620 5.698449 4.593092 8.243285 5.483880 7.983766 9.568132 1.100791 9.133033 10.537467 10.349123 6.262547 4.162543 6.380737 5.669111 3.463613 6.605728 4.846004 6.276149 7.059608 9.923855 9.193529 11.559006 0.000000 6.365906 2.131949 3.635597 4.104000 2.739471 4.696106 5.025252 3.300585 4.456808 4.938048 4.408026 5.859718 5.420621 7.078986 6.075848 6.719339 8.463613 1.107613 7.872381 9.395643 9.142197 5.567906 3.267002 5.191189 5.163481 4.234950 6.658269 5.968330 6.996221 5.727516 8.899568 7.903987 10.451764 1.808478 0.000000 6.428831 2.143128 2.987421 2.787692 2.739343 4.253484 5.069078 3.905880 4.948862 3.484328 2.964008 4.182820 3.759889 6.965272 4.306755 6.536448 8.293897 1.106238 7.576740 9.127221 8.815986 4.876561 4.266516 5.909156 3.948271 3.113055 5.011755 4.383610 5.197252 5.606692 8.779513 7.568221 10.163415 1.805346 1.810836 0.000000 5.329786 9.902401 7.592648 8.057828 8.594303 6.334058 6.247735 8.528776 7.445285 7.367450 9.407015 8.176987 10.050494 3.916294 9.504572 3.448726 3.446028 10.171162 2.181719 2.182867 1.095034 5.647321 9.486423 7.659372 6.362767 10.057250 7.917900 11.110110 10.219485 4.354751 4.364128 2.514514 2.516637 11.250587 10.042318 9.660889 0.000000 0.4821503 0.1817115 0.1441409 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= 239 239 239 239 239 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 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= 12561 NPrTT= 64750 LenC2= 10947 LenP2D= 35026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.43D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.577288090822 -882.677621641933 -0.100333551111 -882.820210528182 -0.142588886249 -882.531039354863 0.289171173319 -882.832947207581 -0.301907852718 -882.864268884817 -0.031321677236 -882.864627666869 -0.000358782052 -882.864646854813 -0.000019187944 -882.864648041552 -0.000001186739 -882.864940075757 -0.000292034206 -882.864940821214 -0.000000745456 -882.864940515486 0.000000305728 -882.864941041861 -0.000000526375 -882.864941052195 -0.000000010334 -882.864941052817 -0.000000000623 -882.864941052983 -0.000000000166 -882.864941052977 0.000000000006 -882.864941053 17 8.793608778726e+02 -5.089729597948e+03 1.810338299470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06040853e-01 5.00566503e-01 -8.11696308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 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 0.001648572 -0.003702120 0.004064640 -0.007030201 -0.002828411 0.007807247 -0.000939342 0.002564125 -0.001946186 0.004204505 -0.007261461 0.001081126 0.003193418 -0.009599804 0.007229201 0.003564857 0.001476342 -0.001972661 0.004579942 -0.009845842 0.002429823 -0.002557835 -0.002789762 -0.000150985 0.002687730 -0.000951490 -0.000077726 0.004994387 0.002203002 -0.001899922 -0.003901985 -0.006288461 0.006414756 0.002322363 0.008312931 -0.006541838 -0.008048943 -0.000666633 0.006090109 0.005596347 -0.003361779 0.011827371 -0.006877526 0.008624276 -0.000971086 -0.003417577 -0.001361838 -0.003338556 0.000552300 0.000732057 -0.001043614 -0.011450537 -0.003339999 0.005304783 -0.002061754 0.004042634 -0.009344285 0.009796330 0.004524717 0.005271087 0.007539818 0.007773972 -0.003749431 0.000209667 0.002372701 0.000989229 -0.002449526 -0.001510715 -0.000156781 0.003181399 -0.000882837 0.000675163 0.004091458 -0.000841692 -0.002918706 0.000136902 -0.000842271 0.001067515 0.000754197 0.003669338 -0.003166565 -0.003747269 0.000167997 0.002764722 -0.003292729 0.003973380 -0.000465947 -0.003595301 -0.001965347 -0.002226914 -0.000645583 -0.002350435 0.003170527 -0.000663184 0.001278677 -0.003746296 0.003145190 0.001422336 0.001805254 -0.005247680 0.001200365 -0.007889123 0.002287431 -0.003304139 -0.008859509 -0.001755295 0.005724275 -0.005243459 0.003195456 0.003631912 -0.002282964 0.011827371 0.004514259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.874663018005 -882.874693929408 -0.000030911403 -882.874693778153 0.000000151254 -882.874694105233 -0.000000327080 -882.874694138144 -0.000000032911 -882.874694143845 -0.000000005702 -882.874694144137 -0.000000000292 -882.874694144168 -0.000000000030 -882.874694144173 -0.000000000005 -882.874694144 9 8.783509197244e+02 -5.048659419825e+03 1.790424401815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.802270 -18.775902 -9.970784 -9.969690 -9.960125 -9.941345 -9.927153 -9.921692 -9.913989 -9.913012 -9.912667 -9.912230 -9.911781 -9.911690 -9.909470 -9.908991 -9.908725 -9.908639 -9.907630 -9.907420 -9.904076 -0.982900 -0.950339 -0.793475 -0.780797 -0.770427 -0.713017 -0.694672 -0.682095 -0.676434 -0.668262 -0.659073 -0.621810 -0.579468 -0.566631 -0.554891 -0.549111 -0.534846 -0.517277 -0.494600 -0.468666 -0.456606 -0.445904 -0.442323 -0.419458 -0.416636 -0.404963 -0.398490 -0.396518 -0.392133 -0.386735 -0.382960 -0.379992 -0.375432 -0.371776 -0.354251 -0.344597 -0.332518 -0.331780 -0.325162 -0.317304 -0.311087 -0.303932 -0.301260 -0.292073 -0.278355 -0.250332 -0.233002 -0.229634 -0.228010 -0.218373 -0.208757 -0.188940 -0.066128 -0.047569 -0.040626 -0.039200 -0.029868 -0.012644 0.047329 0.064509 0.080224 0.091550 0.095333 0.098870 0.105723 0.113092 0.118320 0.129548 0.130087 0.136565 0.138129 0.140451 0.145488 0.151480 0.154954 0.159617 0.163031 0.168040 0.170783 0.179485 0.189259 0.199876 0.210768 0.213312 0.215807 0.221179 0.228695 0.234201 0.246264 0.252805 0.258379 0.264177 0.269455 0.272052 0.279024 0.283851 0.286277 0.298632 0.306209 0.310361 0.315242 0.317131 0.328711 0.331937 0.340846 0.346257 0.352641 0.359518 0.361658 0.366287 0.372446 0.374996 0.378358 0.381203 0.383953 0.388580 0.394280 0.395863 0.400820 0.406335 0.408148 0.412449 0.416876 0.424263 0.424648 0.434346 0.442187 0.443496 0.445096 0.463470 0.472661 0.479192 0.485964 0.490939 0.511135 0.520128 0.521839 0.533973 0.558614 0.568992 0.577335 0.597879 0.607740 0.608506 0.612344 0.618889 0.626445 0.629893 0.638364 0.642783 0.645390 0.659455 0.687043 0.691138 0.711403 0.743101 0.762256 0.768899 0.817644 0.848629 0.874238 0.884174 0.894817 0.899424 0.905218 0.912644 0.919531 0.925533 0.932993 0.947137 0.953658 0.977874 0.979542 0.995136 0.997495 1.034872 1.045842 1.051607 1.070461 1.096597 1.105262 1.113535 1.121030 1.141923 1.151584 1.172854 1.178252 1.180287 1.210905 1.223007 1.260474 1.283604 1.306559 1.336751 1.383356 1.454929 1.485300 1.508432 1.738393 1.818636 22.258155 22.294641 22.431690 22.515290 22.519375 22.535152 22.552127 22.554835 22.574723 22.610743 22.625273 22.648843 22.662745 22.679263 22.692712 22.715593 22.763042 22.774552 22.787337 41.560927 41.583366 29.115450 29.117472 15.957217 15.956297 15.955736 15.958635 15.953671 15.954256 15.956225 15.952825 15.956252 15.953982 15.954513 15.954737 15.955604 15.955918 15.954853 15.954636 15.955808 15.956297 15.954287 2.547565 2.504698 1.551571 1.525993 1.541250 1.614162 1.712962 1.622366 1.608688 1.713403 1.691327 1.702048 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85941 0.93887 0.91031 1.02461 1.18280 1.24215 0.23537 0.35185 0.43148 1.13233 0.85942 0.93939 0.91947 1.03355 1.34329 1.05080 0.26209 0.46808 0.29236 1.17434 0.81380 0.75018 0.45855 0.91098 0.90716 0.78610 -0.14886 -0.19066 0.24125 1.17436 0.81385 0.75088 0.47098 0.89451 0.88499 0.81963 -0.08559 -0.06577 0.06390 1.17442 0.81386 0.76207 0.38626 0.76665 0.93365 0.83239 -0.01103 0.02574 0.19761 1.17431 0.81393 0.74473 0.57364 0.90404 0.93884 0.79459 0.10486 0.23492 0.25269 1.17443 0.81397 0.77042 0.33060 0.75337 0.95764 0.82571 -0.00175 -0.14642 0.19626 1.17438 0.81403 0.75153 0.55223 0.91175 0.93837 0.76945 0.01421 0.15786 0.24340 1.17435 0.81408 0.74949 0.56269 0.92702 0.91866 0.78116 0.09871 0.12090 0.24059 1.17439 0.81400 0.75113 0.56121 0.90565 0.89073 0.81524 0.20467 0.07466 0.21297 1.17439 0.81397 0.75284 0.56703 0.87845 0.92416 0.80623 0.09216 0.13860 0.22373 1.17441 0.81414 0.75413 0.52872 0.88618 0.90786 0.81101 0.01801 0.14193 0.19915 1.17442 0.81413 0.75497 0.52528 0.90514 0.89169 0.80781 0.17833 -0.00956 0.19106 1.17448 0.81404 0.77655 0.31599 0.85239 0.77365 0.89909 0.01892 0.05794 -0.03055 1.17442 0.81416 0.75540 0.53629 0.89230 0.90696 0.80139 0.08719 0.12169 0.15416 1.17434 0.81413 0.75018 0.51932 0.89452 0.85510 0.88179 0.18785 0.18327 0.09599 1.17436 0.81411 0.75083 0.54808 0.86182 0.84382 0.91993 0.11494 0.15784 0.19973 1.17439 0.81430 0.74675 0.69130 0.93124 0.96927 0.72271 0.19318 0.19557 0.08139 1.17443 0.81415 0.75618 0.52442 0.85662 0.82680 0.91612 0.04909 0.13887 0.15242 1.17443 0.81417 0.75762 0.51585 0.87386 0.82830 0.89809 0.17024 0.13763 0.02344 1.17440 0.81420 0.75334 0.52986 0.86821 0.84797 0.89255 0.13238 0.20141 0.03877 0.51231 0.19981 0.51130 0.23597 0.51114 0.22823 0.51636 0.24021 0.51268 0.20893 0.51610 0.25784 0.51599 0.25582 0.51585 0.25460 0.51283 0.22469 0.51152 0.23099 0.51574 0.25762 0.51564 0.25488 0.51381 0.25265 0.51294 0.26897 0.51167 0.25139 0.51551 0.25494 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 O C 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 -0.309115 -0.300778 0.297172 0.278246 0.118390 -0.536561 0.325769 -0.327196 -0.387650 -0.404658 -0.371559 -0.235547 -0.233269 0.347515 -0.243972 -0.356480 -0.385452 -0.520094 -0.209101 -0.193626 -0.253093 0.287877 0.252723 0.260629 0.243428 0.278388 0.226062 0.228188 0.229549 0.262479 0.257487 0.226634 0.229480 0.233546 0.218098 0.236935 0.229555 0.00000 -1.90149581e-01 4.58598560e-01 -8.89246333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4833 1.1656 -2.2602 2.5886 -111.9976 -114.5177 -119.7806 3.2002 3.4484 -0.1578 3.4344 0.9143 -4.3487 3.2002 3.4484 -0.1578 -8.5103 -12.8146 7.6417 -4.8552 50.8489 16.0091 11.2566 0.9055 -13.7765 -18.3026 -6588.6820 -2288.2159 -605.0880 62.9095 147.5307 -177.0931 76.2191 69.3525 114.4150 -1465.7553 -1224.5931 -513.2895 74.0827 51.4383 22.3983 0 -882.8746941 4.357E-9 1.663E-5 2.5533901,0.6797278,-3.2331179,2.3793058,2.563807,-0.1173029 C01 [X(C19H16O2)] -0.1901496 0.4585986 -0.8892463 @ -0.000019325 -0.000034054 -0.000070473 0.000059032 -0.000023410 -0.000026102 0.000000515 0.000010366 -0.000015503 0.000043140 -0.000004382 0.000011294 -0.000059163 -0.000012780 0.000003154 0.000006202 -0.000018935 -0.000020382 0.000038832 0.000050785 0.000039463 -0.000012873 0.000008576 0.000011844 -0.000001425 -0.000003509 0.000000475 -0.000019162 0.000015486 0.000017620 -0.000021392 0.000009128 -0.000004201 0.000006633 -0.000013754 0.000005571 0.000018075 -0.000010360 0.000000837 -0.000016854 0.000004062 0.000019629 -0.000004009 0.000003322 0.000007026 0.000000179 -0.000004099 -0.000003922 -0.000001903 0.000001990 0.000000905 -0.000011956 0.000013175 0.000012447 0.000006170 0.000002167 0.000013515 0.000003762 0.000013935 -0.000017771 0.000004749 -0.000003182 0.000009365 -0.000002566 -0.000015386 0.000007364 0.000008720 0.000003712 -0.000003683 -0.000003246 0.000005385 -0.000000554 -0.000014977 0.000006608 -0.000005814 -0.000002684 -0.000001454 -0.000002226 -0.000001530 -0.000005101 0.000011222 0.000003289 -0.000001500 0.000000436 0.000001773 -0.000008395 0.000010242 0.000009855 0.000007148 0.000002020 0.000001048 0.000002244 -0.000011750 -0.000001489 0.000002705 0.000005792 -0.000002353 -0.000001804 -0.000002834 0.000001178 0.000000884 -0.000013537 -0.000004556 0.000015412 0.000006337 -0.000004893 -0.000016150 -0.000002272 -0.000006796 0.000001165 0.000004464 260.20209999999986 AuxInfo=1/0/N:18,15,21,12,13,19,20,10,11,16,17,9,8,6,4,14,7,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s1s6;s5;s7s8;s4;s4;s10;s11;s1;s12s13;s14;s14;s2;s16;s17;s19s20;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266863 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:18,15,21,12,13,19,20,10,11,16,17,9,8,6,4,14,7,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s1s6;s5;s7s8;s4;s4;s10;s11;s1;s12s13;s14;s14;s2;s16;s17;s19s20;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2377.inp" -scrdir="/scratch/" chk=000266863-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266863 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 16 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000138 0.000041 0.076768 0.028440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.0093901902 242 568 242 73 73 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 0 260.20209999999986 AuxInfo=1/0/N:18,15,21,12,13,19,20,10,11,16,17,9,8,6,4,14,7,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s1s6;s5;s7s8;s4;s4;s10;s11;s1;s12s13;s14;s14;s2;s16;s17;s19s20;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642811 0.000000 3.775916 2.493762 0.000000 4.992435 3.002463 1.494217 0.000000 4.225627 1.420802 1.429734 2.572278 0.000000 2.480121 3.760030 1.420600 2.514917 2.437057 0.000000 1.419455 4.228696 2.464964 3.820266 2.809570 1.410812 0.000000 3.695889 2.415163 2.472073 3.859215 1.411778 2.812020 2.424709 0.000000 2.404190 3.722556 2.869783 4.362537 2.453977 2.455153 1.410186 1.409438 0.000000 5.347192 4.278850 2.530342 1.422652 3.776834 3.020055 4.404578 4.956346 5.225952 0.000000 6.137770 2.979065 2.543067 1.423166 3.122605 3.722161 4.920910 4.483358 5.243456 2.443828 0.000000 6.679029 5.227364 3.831263 2.466581 4.984913 4.387356 5.787792 6.254295 6.607311 1.411617 2.825409 0.000000 7.324272 4.228782 3.836460 2.462170 4.507510 4.893793 6.186946 5.884848 6.619003 2.817567 1.411245 2.442347 0.000000 1.417742 6.563737 4.425558 5.394834 5.155452 3.030464 2.469362 4.841596 3.641593 5.374424 6.676205 6.615067 7.706977 0.000000 7.566226 5.213505 4.347805 2.854229 5.287188 5.171234 6.560341 6.652035 7.212383 2.449006 2.453738 1.414058 1.414812 7.689292 0.000000 2.491540 6.566048 4.429548 5.229885 5.241392 3.200961 2.995468 5.119992 4.129008 4.944885 6.621123 6.141049 7.553547 1.415118 7.356603 0.000000 2.396040 7.819834 5.625772 6.494597 6.406759 4.205227 3.671310 6.060393 4.795575 6.398173 7.714969 7.525298 8.669208 1.412709 8.593764 2.461385 0.000000 6.447050 1.476846 3.204169 3.385106 2.438131 4.477201 5.046135 3.392748 4.624221 4.340293 3.432909 5.142707 4.403707 7.174436 5.175834 6.889165 8.515017 0.000000 3.758974 7.837362 5.639288 6.223581 6.556632 4.453817 4.390394 6.515289 5.540078 5.663614 7.625098 6.672129 8.398442 2.436450 7.990628 1.413060 2.827539 8.045120 0.000000 3.697775 8.907600 6.615425 7.313315 7.515247 5.219115 4.874227 7.272625 6.049819 6.962722 8.587432 7.958958 9.409849 2.437502 9.137310 2.833221 1.411534 9.466004 2.444349 0.000000 4.235122 8.922095 6.627396 7.199390 7.586644 5.327760 5.170801 7.474556 6.368077 6.640712 8.551756 7.571387 9.289785 2.821261 8.861959 2.457650 2.453976 9.264860 1.414500 1.415319 0.000000 2.721897 4.660283 2.177384 2.709926 3.433273 1.094649 2.170326 3.905321 3.439047 2.749567 3.964001 3.999846 4.910498 2.810138 4.934087 2.910157 3.798961 5.281893 3.942861 4.635776 4.700885 0.000000 4.585274 2.590056 3.448173 4.724919 2.155633 3.905970 3.427802 1.094356 2.184805 5.888168 5.152098 7.131591 6.535951 5.784197 7.415658 6.071923 6.976204 3.501357 7.464688 8.211819 8.431925 4.999178 0.000000 2.600325 4.606861 3.962999 5.455130 3.454140 3.439138 2.169099 2.192824 1.093524 6.291142 6.312443 7.680544 7.696032 3.876852 8.303283 4.504757 4.878373 5.489959 5.870026 6.158935 6.585934 4.330046 2.550147 0.000000 4.823114 4.771551 2.738235 2.182365 4.028917 2.777179 4.054453 4.999464 5.026607 1.096590 3.439655 2.172629 3.914032 4.628127 3.438894 4.015262 5.663414 4.781074 4.632853 6.110249 5.663316 2.342994 5.989846 6.027223 0.000000 6.266627 2.452085 2.751693 2.176957 2.861290 4.006292 4.990450 4.125446 5.051522 3.434779 1.093729 3.919137 2.177510 7.012136 3.444642 7.105780 8.057674 3.222710 8.227848 9.058467 9.139753 4.459674 4.627064 6.059381 4.343671 0.000000 7.178601 6.223496 4.703443 3.454889 5.911994 5.059128 6.429269 7.121867 7.358653 2.174325 3.921219 1.095842 3.438249 6.904583 2.180717 6.289192 7.729549 6.030848 6.591430 7.971503 7.444260 4.513681 8.031867 8.404009 2.495267 5.014942 0.000000 8.221883 4.688322 4.712602 3.450490 5.188773 5.827449 7.060189 6.540678 7.379010 3.913445 2.171763 3.437198 1.095909 8.688300 2.179866 8.601456 9.626399 4.888714 9.473537 10.408686 10.341792 5.898802 7.076712 8.430831 5.009933 2.501661 4.347065 0.000000 8.601753 6.203029 5.443493 3.949980 6.361740 6.237837 7.634698 7.735971 8.307260 3.443033 3.446700 2.182397 2.183547 8.659515 1.095751 8.290626 9.505298 6.082652 8.822406 9.967541 9.650369 5.933372 8.476838 9.397693 4.344121 4.350177 2.516465 2.515542 0.000000 2.756421 5.784968 3.829407 4.656742 4.538701 2.833928 2.748807 4.493064 3.708747 4.429970 6.061985 5.685178 7.029110 2.183833 6.878632 1.094438 3.452012 5.961159 2.183767 3.927521 3.450780 2.795708 5.414128 4.206615 3.515449 6.537601 5.900502 8.077994 7.841708 0.000000 2.577451 8.056667 5.967051 6.894736 6.650899 4.575602 3.913455 6.200796 4.901525 6.960565 8.001765 8.087782 8.996012 2.165403 9.042599 3.441812 1.094091 8.908335 3.921336 2.194028 3.455367 4.259699 7.057880 4.865869 6.348456 8.232914 8.378228 9.886532 9.962288 4.340658 0.000000 4.653537 8.111677 6.013203 6.459289 6.929198 4.996925 5.078969 6.993780 6.158123 5.743271 7.870402 6.647685 8.550125 3.427974 8.021984 2.170261 3.923344 8.122286 1.095846 3.439360 2.180274 4.505209 7.917236 6.543480 4.656796 8.549503 6.442961 9.642913 8.796784 2.505329 5.017075 0.000000 4.565129 9.880889 7.575549 8.239528 8.483714 6.172544 5.809939 8.214277 6.959117 7.879396 9.465934 8.808013 10.248316 3.428854 9.958319 3.928777 2.170859 10.497031 3.439333 1.095565 2.181315 5.551944 9.138514 7.001021 7.060828 9.927053 8.783909 11.221798 10.747997 5.023053 2.525411 4.348216 0.000000 7.471747 2.065957 4.142613 4.130460 3.334854 5.477861 6.059415 4.242001 5.559856 5.099834 3.824620 5.698448 4.593092 8.243285 5.483879 7.983765 9.568132 1.100790 9.133033 10.537467 10.349123 6.262547 4.162543 6.380737 5.669110 3.463612 6.605728 4.846003 6.276149 7.059609 9.923855 9.193528 11.559005 0.000000 6.365906 2.131948 3.635597 4.104000 2.739472 4.696106 5.025252 3.300586 4.456809 4.938048 4.408026 5.859718 5.420621 7.078986 6.075847 6.719339 8.463613 1.107613 7.872381 9.395643 9.142198 5.567906 3.267003 5.191190 5.163480 4.234950 6.658269 5.968330 6.996220 5.727517 8.899568 7.903986 10.451764 1.808478 0.000000 6.428831 2.143128 2.987421 2.787692 2.739343 4.253483 5.069078 3.905880 4.948862 3.484328 2.964008 4.182820 3.759889 6.965272 4.306755 6.536447 8.293897 1.106238 7.576740 9.127221 8.815987 4.876562 4.266517 5.909156 3.948270 3.113055 5.011755 4.383610 5.197251 5.606693 8.779513 7.568220 10.163415 1.805346 1.810836 0.000000 5.329786 9.902401 7.592648 8.057828 8.594303 6.334058 6.247735 8.528776 7.445285 7.367450 9.407015 8.176987 10.050495 3.916294 9.504572 3.448727 3.446028 10.171163 2.181719 2.182867 1.095034 5.647321 9.486424 7.659373 6.362767 10.057250 7.917899 11.110109 10.219484 4.354750 4.364128 2.514514 2.516637 11.250587 10.042318 9.660889 0.000000 C19H16O2 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 0 260.20209999999986 AuxInfo=1/0/N:18,15,21,12,13,19,20,10,11,16,17,9,8,6,4,14,7,3,5,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s1s6;s5;s7s8;s4;s4;s10;s11;s1;s12s13;s14;s14;s2;s16;s17;s19s20;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s19;s20;s18;s18;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4821503 0.1817115 0.1441409 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= 12561 NPrTT= 64750 LenC2= 10947 LenP2D= 35026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.43D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.606441142514 -882.694962496280 -0.088521353766 -882.829546077248 -0.134583580968 -882.533840588908 0.295705488340 -882.842460140043 -0.308619551135 -882.874286997273 -0.031826857230 -882.874643922435 -0.000356925162 -882.874666115200 -0.000022192765 -882.874667190637 -0.000001075437 -882.874814650496 -0.000147459859 -882.874814856379 -0.000000205883 -882.874814889456 -0.000000033077 -882.874815119370 -0.000000229915 -882.874815131055 -0.000000011685 -882.874815131394 -0.000000000339 -882.874815131509 -0.000000000115 -882.874815131478 0.000000000030 -882.874815131 17 8.783502240434e+02 -5.048658101652e+03 1.790423672287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468246. 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= 29403 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= 1.23D-14 1.00D-09 XBig12= 5.44D+02 1.02D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.31D+02 2.44D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.52D-01 6.18D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.29D-04 8.45D-04. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.13D-08 1.70D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.15D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.45D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.36D-15 Solved reduced A of dimension 542 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.660 -6.018 230.153 3.886 13.946 134.698 486.580 -20.672 457.702 5.271 51.500 255.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3251.300S Sat Mar 3 10:56:25 2018 -18.80227 -18.77590 -9.97080 -9.96970 -9.96014 -9.94135 -9.92716 -9.92170 -9.91400 -9.91302 -9.91268 -9.91225 -9.91180 -9.91170 -9.90947 -9.90899 -9.90873 -9.90865 -9.90763 -9.90743 -9.90408 -0.98290 -0.95034 -0.79349 -0.78082 -0.77044 -0.71302 -0.69468 -0.68209 -0.67643 -0.66826 -0.65908 -0.62181 -0.57947 -0.56664 -0.55490 -0.54911 -0.53485 -0.51729 -0.49462 -0.46868 -0.45661 -0.44592 -0.44233 -0.41946 -0.41664 -0.40497 -0.39849 -0.39652 -0.39213 -0.38674 -0.38296 -0.37999 -0.37543 -0.37178 -0.35425 -0.34460 -0.33253 -0.33178 -0.32517 -0.31731 -0.31109 -0.30394 -0.30126 -0.29208 -0.27836 -0.25034 -0.23300 -0.22963 -0.22801 -0.21837 -0.20876 -0.18894 -0.06613 -0.04757 -0.04063 -0.03920 -0.02987 -0.01265 0.04731 0.06448 0.08022 0.09153 0.09531 0.09886 0.10572 0.11308 0.11831 0.12953 0.13007 0.13656 0.13812 0.14044 0.14548 0.15148 0.15494 0.15961 0.16301 0.16803 0.17077 0.17947 0.18924 0.19986 0.21075 0.21329 0.21579 0.22116 0.22866 0.23418 0.24623 0.25278 0.25837 0.26415 0.26944 0.27202 0.27901 0.28381 0.28621 0.29860 0.30621 0.31034 0.31524 0.31712 0.32870 0.33194 0.34082 0.34625 0.35264 0.35950 0.36164 0.36630 0.37238 0.37500 0.37834 0.38115 0.38394 0.38853 0.39426 0.39579 0.40078 0.40629 0.40813 0.41243 0.41685 0.42420 0.42459 0.43432 0.44218 0.44351 0.44509 0.46345 0.47264 0.47917 0.48595 0.49093 0.51114 0.52008 0.52184 0.53394 0.55861 0.56899 0.57735 0.59786 0.60773 0.60852 0.61235 0.61890 0.62647 0.62992 0.63839 0.64278 0.64541 0.65948 0.68706 0.69113 0.71140 0.74311 0.76224 0.76889 0.81765 0.84862 0.87423 0.88417 0.89478 0.89943 0.90521 0.91264 0.91953 0.92553 0.93298 0.94713 0.95364 0.97787 0.97953 0.99514 0.99749 1.03484 1.04585 1.05161 1.07044 1.09656 1.10525 1.11352 1.12100 1.14191 1.15158 1.17285 1.17823 1.18027 1.21091 1.22303 1.26050 1.28360 1.30656 1.33675 1.38333 1.45493 1.48530 1.50844 1.73840 1.81862 22.25814 22.29463 22.43168 22.51528 22.51937 22.53514 22.55211 22.55483 22.57471 22.61073 22.62526 22.64883 22.66273 22.67926 22.69270 22.71558 22.76303 22.77455 22.78733 41.56093 41.58337 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 O C 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 -0.309050 -0.300723 0.297115 0.278168 0.118321 -0.536385 0.325572 -0.327246 -0.387590 -0.404589 -0.371347 -0.235556 -0.233284 0.347333 -0.243967 -0.356371 -0.385505 -0.520199 -0.209110 -0.193575 -0.253132 0.287836 0.252776 0.260641 0.243450 0.278275 0.226066 0.228169 0.229549 0.262480 0.257540 0.226662 0.229454 0.233560 0.218121 0.236956 0.229584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.309050 -0.300723 0.297115 0.278168 0.118321 -0.248549 0.325572 -0.074471 -0.126949 -0.161138 -0.093071 -0.009490 -0.005115 0.347333 -0.014419 -0.093892 -0.127965 0.168438 0.017551 0.035878 -0.023548 0.00000 1.47639652e-01 5.75155718e-01 8.27374176e-01 2.82659504e+02 -6.01765014e+00 2.30153014e+02 3.88566119e+00 1.39464666e+01 1.34697909e+02 -0.0006 -0.0002 0.0004 4.7090 6.8415 10.8710 23.6188 38.7545 46.9727 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 23.0859 38.5613 46.9649 59.9865 79.7518 85.5640 96.6195 135.4149 153.4013 200.4829 221.8059 252.0032 259.8238 286.4196 321.9809 348.8264 404.6466 411.1292 412.1077 438.3207 477.6885 487.2040 526.0448 536.7368 568.4833 610.5985 615.5549 621.3439 630.3050 688.9322 697.0348 702.3153 719.1270 741.2114 760.7727 777.9182 797.5210 833.1966 836.3278 853.3129 887.4684 892.1714 908.3912 927.7056 948.6150 956.1484 967.8788 977.8352 985.8162 986.0322 988.8018 995.9210 1016.4076 1020.2251 1038.6251 1078.5926 1083.4748 1105.4471 1109.4664 1148.3234 1148.8618 1168.5215 1173.2297 1174.5012 1185.2952 1194.7185 1211.6819 1244.2660 1287.2768 1308.1913 1316.1332 1359.2032 1369.9785 1385.1518 1396.8472 1431.5934 1437.1297 1443.5445 1460.0743 1466.3665 1469.7173 1473.0147 1496.3671 1574.1075 1586.2558 1594.2822 1603.9604 1611.0055 1611.6440 2960.9545 3052.9626 3116.5946 3120.6079 3129.0977 3130.1011 3139.6662 3142.3025 3152.0092 3155.6918 3156.2427 3158.9690 3164.6765 3172.6275 3174.4842 3177.4436 5.4810 4.1810 3.8926 3.9432 3.4007 3.8562 4.3020 3.9866 1.1421 4.5067 4.1215 5.2245 6.2951 5.6577 5.1998 6.2788 2.9123 2.9440 4.4511 3.9847 3.7014 4.9845 3.8740 4.2854 5.0061 6.3968 6.2297 4.9196 5.1851 3.4385 3.1693 1.8770 4.5174 2.8633 1.6593 2.1327 5.2393 1.3434 1.4675 1.2491 2.4458 2.0836 1.4446 1.4586 2.2880 2.3725 1.3618 1.3885 1.4764 4.0115 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