Gaussian 09 GINC-KIMIK2075 CBGUSER 000233158 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2895999999998 0 1 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:40SSOOO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;s1;s2;s3;s4s13;s3;s4;s11;s12;s11;s12;s15s17;s16s18;s15s19;s16s20;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-738.inp" -scrdir="/scratch/" chk=000233158.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 000233158 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 R40 R41 1 1 1 1 2 2 2 2 3 3 4 4 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 5 6 9 11 7 8 10 12 13 15 14 16 37 38 39 40 17 19 18 20 14 25 26 27 28 21 23 22 24 21 29 22 30 23 31 24 32 33 34 35 36 1.4503 1.4497 1.7218 1.717 1.4503 1.4497 1.7218 1.717 1.4621 1.3691 1.4621 1.3691 1.0175 1.0175 1.0175 1.0175 1.3981 1.4058 1.3981 1.4058 1.5252 1.1028 1.1093 1.1028 1.1093 1.403 1.4133 1.403 1.4133 1.3964 1.0978 1.3963 1.0978 1.3874 1.0976 1.3874 1.0976 1.0845 1.0845 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 5 5 5 6 6 9 7 7 7 8 8 10 13 14 1 1 37 2 2 39 1 1 17 2 2 18 3 3 3 14 14 25 4 4 4 13 13 27 3 3 21 4 4 22 11 11 21 12 12 22 11 11 23 12 12 24 15 15 17 16 16 18 15 15 19 16 16 20 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 9 11 9 11 11 8 10 12 10 12 12 15 16 37 38 38 39 40 40 17 19 19 18 20 20 14 25 26 25 26 26 13 27 28 27 28 28 21 23 23 22 24 24 21 29 29 22 30 30 23 31 31 24 32 32 17 33 33 18 34 34 19 35 35 20 36 36 121.2194 105.4287 109.3346 105.5155 109.5314 104.3886 121.2195 105.4286 109.3346 105.5155 109.5314 104.3885 118.5989 118.599 118.0367 118.0635 108.9553 118.0366 118.0635 108.9552 120.0681 119.814 120.116 120.068 119.8139 120.1162 102.682 108.3875 109.59 113.3669 111.4264 110.9897 102.6815 108.3899 109.5871 113.366 111.4267 110.9911 125.3299 112.6414 122.0274 125.3299 112.6411 122.0276 120.7856 119.9498 119.2617 120.7856 119.9498 119.2617 120.4856 119.8116 119.6998 120.4857 119.8117 119.6996 118.1402 122.0017 119.8581 118.1399 122.0023 119.8578 118.4433 119.6596 121.897 118.4431 119.6598 121.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 5 5 6 6 11 11 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 15 15 15 13 13 16 16 16 14 14 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 3 3 3 25 25 25 26 26 26 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 11 11 29 29 12 12 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 15 15 14 14 14 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 37 38 37 38 37 38 17 19 17 19 17 19 39 40 39 40 39 40 18 20 18 20 18 20 14 25 26 21 23 13 27 28 22 24 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 4 27 28 4 27 28 4 27 28 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 15 33 15 33 16 34 16 34 15 35 15 35 16 36 16 36 -1.9833 132.521 -131.3772 3.1271 113.1918 -112.3039 22.0058 -157.5011 157.0215 -22.4854 -90.395 90.098 -1.9821 132.5217 -131.376 3.1278 113.1929 -112.3032 22.0054 -157.5015 157.0213 -22.4857 -90.3953 90.0977 174.8111 -64.9761 56.2868 0.4925 -179.9149 174.8312 -64.9563 56.3081 0.5015 -179.9074 -179.9136 -0.5359 -0.4082 178.9696 179.9522 0.5855 0.4455 -178.9213 -179.9141 -0.5366 -0.4086 178.9689 179.9528 0.5862 0.4461 -178.9205 -120.8705 122.4194 -3.6485 122.4215 5.7115 -120.3564 -3.645 -120.355 113.5771 179.8266 -0.1227 0.2702 -179.6791 -179.8415 0.071 -0.2337 179.6788 179.8256 -0.1223 0.2707 -179.6771 -179.8406 0.0713 -0.2341 179.6778 0.0542 -179.9955 -179.3278 0.6225 0.054 -179.9969 -179.3277 0.6213 -0.1278 179.9618 179.2397 -0.6708 -0.1279 179.9622 179.2394 -0.6704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 17020 NPrTT= 85628 LenC2= 11714 LenP2D= 35844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.17D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00271 0.00354 0.00906 0.01007 0.01062 0.01468 0.01762 0.01841 0.01856 0.01986 0.02008 0.02024 0.02061 0.02072 0.02088 0.02091 0.02099 0.02105 0.02116 0.02119 0.02127 0.02131 0.02138 0.02165 0.02181 0.02219 0.02365 0.04608 0.05460 0.05697 0.05882 0.05910 0.09762 0.10178 0.10620 0.10908 0.10971 0.11378 0.12632 0.12887 0.13124 0.13571 0.13614 0.14805 0.15422 0.15908 0.15994 0.15995 0.16000 0.16000 0.16000 0.16006 0.16029 0.16065 0.16642 0.17473 0.18862 0.20698 0.21947 0.22001 0.22042 0.22084 0.23011 0.23160 0.23613 0.24024 0.24619 0.24991 0.24998 0.25005 0.25701 0.25979 0.26908 0.30127 0.32425 0.32678 0.33324 0.33372 0.33380 0.33487 0.33918 0.33931 0.33951 0.33953 0.33999 0.35031 0.35044 0.35487 0.35521 0.36781 0.37855 0.40901 0.41243 0.41876 0.42307 0.44641 0.44673 0.44737 0.44741 0.44749 0.44970 0.45317 0.45458 0.45832 0.45870 0.47273 0.47673 0.51458 0.51479 0.54743 0.95804 0.95844 0.96091 RFO step: Lambda=-1.57856099D-08. 1 2 0.00106632 0.00000040 0.00000019 0.00000011 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 R40 R41 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 A64 A65 A66 A67 A68 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 D86 D87 D88 D89 D90 D91 3.08150 3.07826 3.48658 3.53676 3.08149 3.07825 3.48656 3.53684 2.77984 2.64065 2.77983 2.64066 1.95382 1.95433 1.95382 1.95433 2.64838 2.66025 2.64837 2.66026 2.86926 2.09620 2.09273 2.09619 2.09273 2.68245 2.68387 2.68247 2.68386 2.66740 2.06876 2.66741 2.06875 2.65444 2.06780 2.65442 2.06780 2.06575 2.06573 2.06631 2.06630 2.15593 1.87181 1.87386 1.83575 1.88643 1.81138 2.15592 1.87218 1.87387 1.83538 1.88655 1.81120 2.05972 2.05984 1.88778 1.87230 1.97268 1.88805 1.87213 1.97271 2.06263 2.06819 2.15200 2.06263 2.06813 2.15208 1.87303 1.91429 1.92794 1.91579 1.92090 1.91159 1.87302 1.91426 1.92796 1.91580 1.92089 1.91161 2.16891 2.00605 2.10814 2.16895 2.00596 2.10819 2.06775 2.09849 2.11662 2.06772 2.09845 2.11669 2.06104 2.10474 2.11715 2.06099 2.10476 2.11718 2.08391 2.12069 2.07857 2.08387 2.12066 2.07864 2.09348 2.07238 2.11733 2.09346 2.07235 2.11737 -0.03319 2.09990 -2.35647 -0.22338 1.94686 -2.20324 0.30340 -2.81033 2.66492 -0.44881 -1.67517 1.49429 -0.03534 2.09784 -2.35860 -0.22543 1.94480 -2.20520 0.30415 -2.80979 2.66576 -0.44817 -1.67478 1.49447 3.10235 -1.10054 1.00817 0.02420 -3.13169 3.10246 -1.10044 1.00829 0.02405 -3.13177 -3.11982 -0.00526 -0.00752 3.10704 3.12059 0.00294 0.00838 -3.10926 -3.12008 -0.00542 -0.00758 3.10709 3.12081 0.00313 0.00839 -3.10929 -1.35040 2.85348 0.74827 2.85345 0.77415 -1.33106 0.74827 -1.33103 2.84694 3.13458 -0.00223 0.00808 -3.12873 -3.13506 0.00471 -0.00722 3.13255 3.13469 -0.00218 0.00813 -3.12875 -3.13522 0.00461 -0.00732 3.13251 -0.00086 3.13607 -3.11513 0.02180 -0.00083 3.13616 -3.11520 0.02179 -0.00086 -3.14058 3.11661 -0.02311 -0.00078 -3.14056 3.11672 -0.02306 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 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 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-0.00012 -0.00014 -0.00005 -0.00007 0.00014 0.00009 0.00007 0.00002 -0.00008 -0.00011 -0.00011 -0.00009 -0.00012 -0.00011 -0.00008 -0.00011 -0.00011 0.00016 0.00016 0.00003 0.00004 -0.00015 -0.00013 -0.00003 -0.00001 0.00013 0.00013 0.00003 0.00004 -0.00011 -0.00011 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00001 3.08143 3.07820 3.48653 3.53702 3.08142 3.07818 3.48648 3.53711 2.77982 2.64066 2.77980 2.64066 1.95382 1.95433 1.95381 1.95433 2.64835 2.66022 2.64835 2.66023 2.86927 2.09620 2.09274 2.09619 2.09274 2.68246 2.68386 2.68247 2.68385 2.66742 2.06875 2.66743 2.06874 2.65446 2.06780 2.65444 2.06779 2.06575 2.06573 2.06631 2.06630 2.15579 1.87198 1.87392 1.83575 1.88653 1.81114 2.15577 1.87238 1.87395 1.83537 1.88665 1.81095 2.05977 2.05984 1.88788 1.87234 1.97266 1.88818 1.87219 1.97270 2.06261 2.06814 2.15208 2.06261 2.06807 2.15216 1.87299 1.91429 1.92798 1.91585 1.92086 1.91157 1.87298 1.91428 1.92797 1.91586 1.92086 1.91159 2.16892 2.00604 2.10815 2.16893 2.00596 2.10821 2.06771 2.09855 2.11661 2.06767 2.09851 2.11668 2.06099 2.10476 2.11718 2.06094 2.10478 2.11721 2.08391 2.12069 2.07857 2.08387 2.12065 2.07866 2.09348 2.07239 2.11731 2.09347 2.07236 2.11736 -0.03396 2.09918 -2.35719 -0.22405 1.94612 -2.20392 0.30380 -2.80998 2.66527 -0.44851 -1.67489 1.49451 -0.03621 2.09708 -2.35942 -0.22613 1.94398 -2.20592 0.30461 -2.80939 2.66617 -0.44783 -1.67445 1.49474 3.10217 -1.10067 1.00803 0.02411 -3.13166 3.10190 -1.10094 1.00777 0.02401 -3.13173 -3.11991 -0.00537 -0.00756 3.10698 3.12069 0.00302 0.00842 -3.10924 -3.12020 -0.00556 -0.00763 3.10702 3.12094 0.00322 0.00845 -3.10927 -1.35048 2.85337 0.74817 2.85336 0.77403 -1.33117 0.74819 -1.33115 2.84684 3.13474 -0.00207 0.00812 -3.12870 -3.13520 0.00459 -0.00725 3.13254 3.13482 -0.00205 0.00816 -3.12871 -3.13532 0.00450 -0.00733 3.13249 -0.00086 3.13607 -3.11511 0.02182 -0.00083 3.13615 -3.11518 0.02181 -0.00086 -3.14060 3.11663 -0.02312 -0.00081 -3.14059 3.11673 -0.02305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.005275 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.757615e-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 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 4 4 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 5 6 9 11 7 8 10 12 13 15 14 16 37 38 39 40 17 19 18 20 14 25 26 27 28 21 23 22 24 21 29 22 30 23 31 24 32 33 34 35 36 1.6307 1.6289 1.845 1.8716 1.6307 1.6289 1.845 1.8716 1.471 1.3974 1.471 1.3974 1.0339 1.0342 1.0339 1.0342 1.4015 1.4077 1.4015 1.4078 1.5183 1.1093 1.1074 1.1093 1.1074 1.4195 1.4202 1.4195 1.4202 1.4115 1.0947 1.4115 1.0947 1.4047 1.0942 1.4047 1.0942 1.0931 1.0931 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 5 5 5 6 6 9 7 7 7 8 8 10 13 14 1 1 37 2 2 39 1 1 17 2 2 18 3 3 3 14 14 25 4 4 4 13 13 27 3 3 21 4 4 22 11 11 21 12 12 22 11 11 23 12 12 24 15 15 17 16 16 18 15 15 19 16 16 20 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 9 11 9 11 11 8 10 12 10 12 12 15 16 37 38 38 39 40 40 17 19 19 18 20 20 14 25 26 25 26 26 13 27 28 27 28 28 21 23 23 22 24 24 21 29 29 22 30 30 23 31 31 24 32 32 17 33 33 18 34 34 19 35 35 20 36 36 123.5255 107.2466 107.364 105.1809 108.0844 103.7844 123.5252 107.2683 107.3651 105.1593 108.0914 103.7743 118.0131 118.02 108.1618 107.2747 113.0263 108.1774 107.265 113.028 118.1799 118.4988 123.3006 118.1799 118.4949 123.3049 107.3168 109.6808 110.463 109.7665 110.0592 109.5259 107.3159 109.6793 110.4639 109.7673 110.0587 109.5271 124.2695 114.9382 120.7873 124.2716 114.9328 120.7905 118.4735 120.2347 121.2732 118.4715 120.2325 121.2775 118.0887 120.5929 121.3038 118.0862 120.5937 121.3056 119.3995 121.5068 119.0931 119.3972 121.5047 119.0975 119.9474 118.7387 121.3138 119.9466 118.7371 121.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 5 5 6 6 11 11 5 5 6 6 9 9 7 7 8 8 12 12 7 7 8 8 10 10 15 15 15 13 13 16 16 16 14 14 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 3 3 3 25 25 25 26 26 26 3 3 23 23 3 3 21 21 4 4 24 24 4 4 22 22 11 11 29 29 12 12 30 30 11 11 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 15 15 14 14 14 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 14 14 14 14 14 14 14 14 14 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 37 38 37 38 37 38 17 19 17 19 17 19 39 40 39 40 39 40 18 20 18 20 18 20 14 25 26 21 23 13 27 28 22 24 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 4 27 28 4 27 28 4 27 28 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 15 33 15 33 16 34 16 34 15 35 15 35 16 36 16 -1.9014 120.3154 -135.0156 -12.7989 111.5469 -126.2363 17.3838 -161.0199 152.6888 -25.7149 -95.98 85.6163 -2.0246 120.1975 -135.1381 -12.916 111.4291 -126.3488 17.4263 -160.989 152.7371 -25.6783 -95.9577 85.6269 177.7518 -63.056 57.7639 1.3865 -179.4326 177.7579 -63.0504 57.7706 1.3782 -179.4372 -178.7523 -0.3013 -0.4309 178.0201 178.7968 0.1687 0.4804 -178.1477 -178.7677 -0.3105 -0.4341 178.0231 178.8091 0.1794 0.4805 -178.1492 -77.3722 163.4926 42.8729 163.4907 44.3555 -76.2642 42.8726 -76.2626 163.1177 179.5984 -0.1278 0.4631 -179.2632 -179.6256 0.2701 -0.4136 179.4821 179.6047 -0.1249 0.4656 -179.2641 -179.6347 0.2639 -0.4192 179.4794 -0.0494 179.6835 -178.4836 1.2493 -0.0476 179.6886 -178.4879 1.2483 -0.0491 -179.942 178.5687 -1.3242 -0.0448 -179.9407 178.5747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 356.2895999999998 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1.404667 8.192320 2.468980 7.103373 0.000000 10.581572 4.134083 5.111655 2.375497 11.351944 11.291406 5.213245 4.503089 10.665504 4.870284 8.800024 2.411794 4.771897 3.729666 6.280375 1.420238 8.354903 2.839426 8.192321 1.404658 7.103013 2.469025 6.915845 0.000000 6.907297 9.076001 2.119780 3.362756 7.123530 7.774127 9.414846 9.899150 7.814297 9.768781 5.143575 7.243104 1.109262 2.162178 2.774829 4.575718 4.225757 6.412783 5.127429 6.993839 2.876066 5.004794 4.088764 5.734258 0.000000 6.871018 8.505051 2.128229 2.523893 7.204884 7.905198 9.099363 9.066828 7.354915 9.267845 5.101349 6.643441 1.107427 2.164535 2.748743 3.890425 4.177042 6.131642 5.099744 6.080340 2.830364 4.776292 4.071672 4.715519 1.810529 0.000000 9.075819 6.907586 3.362777 2.119754 9.414370 9.898700 7.123990 7.774838 9.769279 7.813949 7.243027 5.143708 2.162184 1.109258 4.575663 2.774876 6.412538 4.225999 6.993858 5.127508 5.004568 2.876269 5.734348 4.088747 2.401628 2.612303 0.000000 8.505067 6.871266 2.523909 2.128235 9.099203 9.066585 7.205493 7.905612 9.268459 7.354455 6.643538 5.101565 2.164528 1.107426 3.890445 2.748919 6.131562 4.177366 6.080520 5.099933 4.776177 2.830662 4.715735 4.071804 2.612300 3.069941 1.810538 0.000000 2.922589 13.069494 4.669460 7.042768 2.581446 4.374424 13.732520 13.600469 3.807368 13.585030 2.169713 11.201721 4.981041 6.497152 3.447145 8.437094 1.094739 10.699195 3.454311 10.518670 2.189794 9.318450 3.933521 9.116881 4.774276 4.730895 6.996852 6.933303 0.000000 13.069833 2.922572 7.043052 4.669534 13.732588 13.600756 2.581735 4.374730 13.585914 3.806868 11.202081 2.169680 6.497458 4.981358 8.437353 3.447162 10.699345 1.094733 10.519135 3.454325 9.318571 2.189841 9.117346 3.933547 6.997266 6.933516 4.774663 4.731314 11.463398 0.000000 2.942815 12.486574 4.557887 7.226608 4.432801 2.691080 13.336755 13.145369 3.635934 12.397696 2.178767 10.762371 5.874632 6.955006 3.447188 8.351506 3.455426 10.399008 1.094235 10.084201 3.941804 9.202306 2.183495 8.850045 6.130756 6.114570 7.912227 6.851023 4.343432 11.163023 0.000000 12.486452 2.942768 7.226487 4.557828 13.336118 13.145591 4.432615 2.690796 12.398162 3.635989 10.762145 2.178777 6.954896 5.874669 8.351233 3.447177 10.398575 3.455462 10.084093 1.094230 9.201878 3.941848 8.849936 2.183502 7.912162 6.850796 6.130824 6.114732 11.162474 4.343419 10.639503 0.000000 4.983517 10.788749 2.786534 4.756824 5.027808 6.166042 11.350550 11.384532 5.753985 11.440516 3.406169 8.919134 2.590295 4.096792 2.198132 6.144780 2.165152 8.335104 3.941112 8.353945 1.093146 6.941579 3.466601 6.969886 2.387997 2.341001 4.505125 4.668207 2.511508 9.068581 5.034710 9.095748 0.000000 10.788990 4.983601 4.757058 2.786548 11.350552 11.384590 5.028155 6.166476 11.441352 5.753426 8.919436 3.406173 4.097033 2.590515 6.145002 2.198109 8.335212 2.165197 8.354340 3.941150 6.941663 1.093135 6.970301 3.466608 4.505432 4.668395 2.388255 2.341282 9.068537 2.511650 9.096205 5.034745 6.660632 0.000000 5.010857 10.036914 2.553861 4.988487 6.204116 5.126249 10.831343 10.801041 5.656781 9.961629 3.418005 8.322407 4.022721 4.755582 2.169349 5.988633 3.932416 7.907717 2.182939 7.762442 3.447759 6.746692 1.093443 6.579891 4.505680 4.503848 5.796812 4.505751 5.026658 8.647954 2.541586 8.409685 4.357059 6.661397 0.000000 10.036717 5.010858 4.988262 2.553718 10.830594 10.801161 6.204066 5.126274 9.962104 5.656564 8.322091 3.417989 4.755292 4.022585 5.988248 2.169323 7.907177 3.932440 7.762251 2.182951 6.746137 3.447775 6.579693 1.093437 5.796526 4.505345 4.505513 4.503849 8.647303 5.026677 8.409614 2.541640 6.660799 4.357021 6.314212 0.000000 2.379555 15.203336 7.290098 9.532923 2.712703 3.514187 16.159395 15.511626 1.033917 15.471374 3.522735 13.416904 8.012298 9.415744 5.960517 10.832799 4.033954 13.214400 4.465714 12.471446 5.289974 11.947494 5.618067 11.127053 8.156543 7.640860 10.134110 9.800934 3.820251 14.111444 4.589346 12.865015 5.942371 11.936318 6.480302 10.392944 0.000000 2.367882 15.255071 7.434706 9.808058 3.449559 2.658668 16.256778 15.622018 1.034188 15.316621 3.626460 13.515331 8.418456 9.726304 6.120359 11.035020 4.634791 13.337253 4.094335 12.588034 5.814205 12.120528 5.385638 11.297263 8.642154 8.211149 10.569660 9.945677 4.766085 14.221714 3.801366 12.962645 6.678314 12.130142 6.043028 10.586859 1.724825 0.000000 15.201153 2.379752 9.530556 7.288096 16.156961 15.509507 2.713549 3.514649 15.469836 1.033915 13.414653 3.521759 9.413605 8.010258 10.830397 5.958690 13.212017 4.032331 12.469221 4.464857 11.945082 5.288048 11.124769 5.616747 10.132029 9.798904 8.154749 7.638689 14.109009 3.818565 12.862863 4.589018 11.933960 5.940284 10.390753 6.479123 16.113747 15.928517 0.000000 15.255923 2.367744 9.808551 7.435299 16.257255 15.623095 3.448995 2.658212 15.318114 1.034186 13.516039 3.627004 9.726835 8.418984 11.035507 6.120950 13.337753 4.634890 12.588792 4.095392 12.120951 5.814458 11.297930 5.386634 10.570178 9.946260 8.642682 8.211618 14.222138 4.765692 12.963498 3.802753 12.130523 6.678383 10.587618 6.044274 15.931574 15.756750 1.724839 0.000000 0.7523676 0.0419135 0.0412197 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= 249 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 85628 LenC2= 11614 LenP2D= 35319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1897.10120738347 -1897.09211459413 0.009092789341 -1897.76267967262 -0.670565078494 -1897.77709075954 -0.014411086911 -1898.02578140408 -0.248690644543 -1898.03323149540 -0.007450091320 -1898.03599178935 -0.002760293954 -1898.03640032959 -0.000408540243 -1898.03640885961 -0.000008530014 -1898.03641101009 -0.000002150481 -1898.03633621413 0.000074795956 -1898.03634042882 -0.000004214684 -1898.03634016025 0.000000268565 -1898.03634048072 -0.000000320470 -1898.03634048488 -0.000000004160 -1898.03634048520 -0.000000000313 -1898.03634048521 -0.000000000009 -1898.03634048520 0.000000000004 -1898.03634049 18 1.894231183382e+03 -8.860362977094e+03 2.871222392241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37888716e-04 -7.35199416e-01 -5.73928282e-03 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 16 16 8 8 8 8 8 8 7 7 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 -0.077016986 -0.072997326 -0.034142126 0.077002944 -0.073539683 0.032914232 -0.008658997 0.000731889 0.003506601 0.008658153 0.000797961 -0.003482030 0.071666219 0.111203703 -0.124460857 0.074861312 -0.022011664 0.164589044 -0.071678584 0.109116395 0.126294121 -0.074828843 -0.019247847 -0.164940446 0.000582884 -0.042719772 -0.019577073 -0.000598347 -0.043051539 0.018864723 -0.059531172 0.016049975 0.008120258 0.059541926 0.016164392 -0.007848902 0.003696337 0.000284805 0.010729238 -0.003694168 0.000460207 -0.010735015 0.001018984 -0.004457655 0.010781642 -0.000994060 -0.004261618 -0.010873141 0.009005440 0.002767798 -0.014205164 -0.009003952 0.002531835 0.014245320 0.009924855 -0.009737854 0.011836332 -0.009929888 -0.009541748 -0.012005180 -0.000573653 0.000336711 0.000077109 0.000572940 0.000335697 -0.000073290 0.002813284 0.001248221 -0.004092910 -0.002817081 0.001181836 0.004115953 -0.000654050 0.002860644 -0.003000859 -0.004146013 0.003564856 0.001456906 0.000650834 0.002814318 0.003050103 0.004135706 0.003600473 -0.001381931 0.000825288 -0.000606977 0.001890059 -0.000827859 -0.000580830 -0.001899896 0.000643620 0.001007747 -0.001512163 -0.000646171 0.000977417 0.001535857 -0.002661783 0.003073283 -0.003867774 0.002657499 0.003001979 0.003930244 -0.002137164 -0.000068957 0.002019659 0.002140415 -0.000037335 -0.002019719 -0.002391451 0.010071909 -0.009441688 -0.002438506 -0.000731429 0.013770638 0.002389919 0.009909866 0.009610859 0.002440169 -0.000501684 -0.013778736 0.164940446 0.037895910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1898.17786886337 -1898.17788326671 -0.000014403331 -1898.17788003524 0.000003231467 -1898.17788358368 -0.000003548443 -1898.17788362271 -0.000000039029 -1898.17788363717 -0.000000014457 -1898.17788363842 -0.000000001248 -1898.17788363857 -0.000000000152 -1898.17788363861 -0.000000000045 -1898.17788364 9 1.891065311514e+03 -8.721263861933e+03 2.804334383502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V V V V -88.314247 -88.314243 -18.824815 -18.824808 -18.771758 -18.771756 -18.771428 -18.771423 -14.035561 -14.035553 -10.000829 -10.000827 -9.993452 -9.993347 -9.965529 -9.965526 -9.948301 -9.948293 -9.946452 -9.946446 -9.942133 -9.942128 -9.937119 -9.937115 -7.904981 -7.904977 -5.924614 -5.924610 -5.923549 -5.923544 -5.922049 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0.188560 0.207734 0.220751 0.229714 0.241199 0.245584 0.251023 0.268876 0.272704 0.276213 0.281958 0.282009 0.292098 0.295027 0.306808 0.309907 0.324478 0.326147 0.330780 0.331543 0.337830 0.344661 0.346884 0.363868 0.366134 0.367681 0.369232 0.374583 0.380225 0.380835 0.384728 0.392236 0.397559 0.401700 0.402761 0.416206 0.417802 0.424088 0.430309 0.433755 0.436545 0.439657 0.453639 0.467925 0.469149 0.474425 0.495896 0.501094 0.528132 0.533492 0.538212 0.545783 0.560491 0.570532 0.572337 0.580642 0.585434 0.591132 0.601233 0.609225 0.619427 0.626681 0.627088 0.636944 0.681609 0.687234 0.687514 0.694280 0.697059 0.718648 0.745409 0.766270 0.773995 0.777203 0.784994 0.790613 0.806485 0.806989 0.813038 0.823626 0.827995 0.834105 0.846292 0.873783 0.874603 0.889210 0.889962 0.899464 0.913448 0.924815 0.927371 0.927459 0.935684 0.956213 0.966496 0.967968 0.980875 1.016042 1.018729 1.018905 1.045986 1.050309 1.080620 1.083034 1.111941 1.114184 1.123500 1.158390 1.160412 1.219194 1.247143 1.253347 1.314332 1.341709 1.346863 1.392400 1.398137 1.433437 1.445777 1.521315 1.522236 1.772959 1.780548 5.032133 5.032357 5.048866 5.049074 5.092609 5.093022 7.344318 7.349378 22.240077 22.250437 22.458707 22.495973 22.496510 22.540131 22.540312 22.588467 22.593818 22.596467 22.676005 22.678455 22.743844 22.746413 31.375474 31.375490 41.424127 41.424448 41.435185 41.435239 41.532677 41.533030 191.584054 191.590025 121.098371 121.098371 29.115740 29.115757 29.118937 29.118937 29.119008 29.119008 22.047653 22.047653 15.957023 15.957117 15.958396 15.956687 15.953083 15.953111 15.954404 15.954468 15.954886 15.954890 15.954638 15.954639 15.954467 15.954470 18.407767 18.407766 17.470086 17.470086 17.476317 17.476316 17.477258 17.477258 2.482122 2.574607 2.553460 2.553472 2.838791 2.838799 2.062027 2.082656 1.584040 1.583073 1.681229 1.899806 1.655487 1.633121 1.902719 2.275696 2.485010 1.875786 1.484777 1.705413 1.846914 1.669414 1.303189 1.302713 1.724175 1.681601 1.452009 1.440441 1.431369 1.718461 2.154869 1.815039 1.586275 1.377422 1.424225 1.340362 1.273940 1.202946 2.024711 2.524755 1.978633 1.799084 1.732061 1.160335 1.145377 1.645095 1.500801 1.874023 1.564626 1.735579 2.013421 1.955892 1.955810 1.196772 1.198433 2.122602 2.122983 2.252647 2.251983 2.325375 2.337843 1.870446 1.937876 1.871165 1.902304 3.069564 3.119273 2.263256 2.245482 1.427305 1.419887 2.629093 2.629910 2.796866 2.813791 2.761390 2.766512 2.187842 1.972456 1.289874 1.267006 1.297891 1.388493 1.868130 1.869932 1.464707 1.496750 1.392627 1.421647 1.713093 1.306095 1.577947 1.313933 1.396491 1.528124 1.945547 1.559542 1.639724 1.687547 1.484805 0.937884 1.105790 1.325278 1.879240 1.593877 1.553425 1.373982 1.368888 1.952860 1.745634 1.252544 1.464320 1.485399 1.441149 1.597428 1.600867 1.577921 1.442119 1.595426 1.734926 1.903712 1.787193 1.843596 1.688171 2.021958 1.812228 1.856332 1.932875 1.771642 1.981389 2.150794 1.854011 2.149140 2.273443 1.960844 1.649221 1.686069 2.021160 1.970366 1.909043 2.290107 2.330995 2.186827 2.591031 1.647418 1.604095 2.169458 2.274896 2.287365 2.422388 2.164860 2.160747 2.365824 2.367683 2.320062 2.256518 3.108246 3.148127 2.792905 3.009647 2.572535 2.137489 2.103354 2.183078 2.096940 2.556275 2.647546 2.612860 2.560486 2.474700 2.470711 2.675531 2.492438 2.744204 2.524469 2.528521 2.611496 2.594509 2.755512 2.652437 2.567032 2.693946 2.681336 2.687580 2.831871 2.882922 2.897438 2.760883 2.887394 2.924208 2.924106 2.713597 2.739078 2.878307 2.967169 3.222331 3.204076 3.096472 3.046490 3.036806 3.074617 3.141118 2.766123 2.570366 3.007094 3.482118 3.431247 3.019121 2.647696 2.635622 2.779393 2.696744 2.778517 2.804828 2.949254 3.169591 4.760829 4.729645 3.178540 3.137448 4.692816 4.648061 5.399760 5.330015 13.821352 13.821430 13.868530 13.869112 13.879842 13.879824 29.741292 29.744535 57.407933 57.407944 57.407767 57.407307 57.405858 57.407394 57.407302 57.386016 57.394888 57.392455 57.397182 57.396950 57.383999 57.384356 80.077885 80.077889 105.855909 105.855854 105.853817 105.853803 105.842834 105.841009 495.364799 495.371402 1.891065311514D+03 PT12511S 2017-12-14T19:38:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O O O N N 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 1.130471 1.130442 -0.266338 -0.266340 -0.567446 -0.565061 -0.567445 -0.565061 -0.818029 -0.818020 -0.134262 -0.134225 -0.322405 -0.322407 0.384210 0.384196 -0.216900 -0.216895 -0.189065 -0.189084 -0.329305 -0.329322 -0.360912 -0.360903 0.227227 0.253166 0.227213 0.253188 0.274481 0.274483 0.277054 0.277059 0.264411 0.264427 0.267567 0.267568 0.345692 0.345437 0.345693 0.345437 0.00000 -18.77176 -18.77143 -18.77142 -14.03556 -14.03555 -10.00083 -10.00083 -9.99345 -9.99335 -9.96553 -9.96553 -9.94830 -9.94829 -9.94645 -9.94645 -9.94213 -9.94213 -9.93712 -9.93711 -7.90498 -7.90498 -5.92461 -5.92461 -5.92355 -5.92354 -5.92205 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0.29503 0.30681 0.30991 0.32448 0.32615 0.33078 0.33154 0.33783 0.34466 0.34688 0.36387 0.36613 0.36768 0.36923 0.37458 0.38022 0.38083 0.38473 0.39224 0.39756 0.40170 0.40276 0.41621 0.41780 0.42409 0.43031 0.43376 0.43654 0.43966 0.45364 0.46792 0.46915 0.47442 0.49590 0.50109 0.52813 0.53349 0.53821 0.54578 0.56049 0.57053 0.57234 0.58064 0.58543 0.59113 0.60123 0.60923 0.61943 0.62668 0.62709 0.63694 0.68161 0.68723 0.68751 0.69428 0.69706 0.71865 0.74541 0.76627 0.77399 0.77720 0.78499 0.79061 0.80648 0.80699 0.81304 0.82363 0.82799 0.83410 0.84629 0.87378 0.87460 0.88921 0.88996 0.89946 0.91345 0.92482 0.92737 0.92746 0.93568 0.95621 0.96650 0.96797 0.98087 1.01604 1.01873 1.01891 1.04599 1.05031 1.08062 1.08303 1.11194 1.11418 1.12350 1.15839 1.16041 1.21919 1.24714 1.25335 1.31433 1.34171 1.34686 1.39240 1.39814 1.43344 1.44578 1.52132 1.52224 1.77296 1.78055 5.03213 5.03236 5.04887 5.04907 5.09261 5.09302 7.34432 7.34938 22.24008 22.25044 22.45871 22.49597 22.49651 22.54013 22.54031 22.58847 22.59382 22.59647 22.67601 22.67845 22.74384 22.74641 31.37547 31.37549 41.42413 41.42445 41.43518 41.43524 41.53268 41.53303 191.58405 191.59002 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 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0.211806 0.236183 0.285106 0.285086 0.282966 0.283008 0.259277 0.259274 0.266259 0.266276 0.330673 0.337506 0.330593 0.337564 0.00000 4.90239934e-04 1.58533089e-01 2.70880537e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 0.4030 0.0069 0.4030 -243.4250 -140.8273 -154.3266 0.3064 -39.0810 0.1115 -63.8986 38.6990 25.1997 0.3064 -39.0810 0.1115 0.2078 57.3040 0.5980 -0.7712 -235.6895 -1.8049 0.8180 18.5229 0.2152 53.3503 -36021.0929 -1190.4624 -722.4145 21.0788 -2567.1853 1.2070 -1.7489 -15.8712 -2.3184 -4628.8806 -4927.6559 -329.6172 2.4907 -43.5365 -0.4030 0 -1898.1778836 6.741E-9 1.115E-5 -47.5070827,28.7717306,18.7353521,0.2278261,-29.0558017,0.0828799 C01 [X(C14H16N2O6S2)] 0.0004902 0.1585331 0.0027088 @ 0.000034520 -0.000006669 -0.000009483 -0.000037118 -0.000009866 0.000013692 -0.000007785 -0.000002905 -0.000000699 0.000006849 -0.000002425 -0.000000095 0.000001735 -0.000008848 0.000013467 0.000004622 0.000007779 -0.000004805 -0.000000608 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0.000001136 0.000000492 0.000000719 0.000000396 0.000000059 0.000000972 -0.000000288 -0.000000748 -0.000000621 0.000004182 -0.000000338 -0.000005253 0.000005519 -0.000005011 -0.000002616 -0.000002673 -0.000000879 0.000005526 -0.000004636 -0.000005184 0.000003793 356.2895999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:40SSOOO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;s1;s2;s3;s4s13;s3;s4;s11;s12;s11;s12;s15s17;s16s18;s15s19;s16s20;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233158 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H16N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2895999999998 0 1 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:40SSOOO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;s1;s2;s3;s4s13;s3;s4;s11;s12;s11;s12;s15s17;s16s18;s15s19;s16s20;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2096.inp" -scrdir="/scratch/" chk=000233158-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 000233158 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 32 32 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000079 0.000014 0.014171 0.004497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653272e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.6862805224 288 664 288 97 97 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 40 40 40 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 0 0 0 356.2895999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:40SSOOO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;s1;s2;s3;s4s13;s3;s4;s11;s12;s11;s12;s15s17;s16s18;s15s19;s16s20;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.501051 0.000000 6.041536 8.730042 0.000000 8.730057 6.041505 2.968756 0.000000 1.630660 15.307377 6.727398 9.357270 0.000000 1.628946 15.049845 6.697572 9.503379 2.871700 0.000000 15.307743 1.630655 9.357629 6.727508 16.025505 15.853970 0.000000 15.049685 1.628941 9.503389 6.697774 15.853471 15.683790 2.871688 0.000000 1.845019 14.682851 6.744665 9.090901 2.801278 2.762537 15.647092 15.047309 0.000000 14.682313 1.845010 9.090199 6.744069 15.646242 15.046963 2.801655 2.762130 14.851843 0.000000 1.871574 12.684111 4.170632 6.886999 2.825503 2.837074 13.454760 13.279297 2.924451 12.909269 0.000000 12.684154 1.871617 6.887001 4.170553 13.454400 13.279492 2.825555 2.837231 12.909891 2.924276 10.856746 0.000000 6.927240 8.330268 1.471027 2.408079 7.338474 7.783422 8.825550 9.076666 7.620354 8.975790 5.090479 6.468137 0.000000 8.330194 6.927408 2.408097 1.471022 8.825209 9.076378 7.338882 7.783859 8.976375 7.619866 6.468131 5.090570 1.518344 0.000000 4.647873 10.042436 1.397371 4.215859 5.357976 5.376712 10.727364 10.739508 5.411329 10.360281 2.776503 8.199125 2.459158 3.721474 0.000000 10.042544 4.647841 4.215939 1.397378 10.727076 10.739664 5.358044 5.376905 10.361040 5.410818 8.199208 2.776422 3.721514 2.459249 5.515646 0.000000 2.818547 12.280711 3.753871 6.299397 3.065849 4.069281 12.974546 12.855955 3.746592 12.699616 1.401461 10.419413 4.301147 5.785775 2.444286 7.675540 0.000000 12.280934 2.818582 6.299572 3.753887 12.974437 12.856193 3.066055 4.069588 12.700417 3.746178 10.419635 1.401457 5.785946 4.301356 7.675668 2.444273 9.927233 0.000000 2.828212 11.932815 3.676795 6.419001 4.095702 3.126064 12.739639 12.586011 3.646928 11.990625 1.407745 10.154725 4.902877 6.083108 2.445807 7.624324 2.472289 9.746172 0.000000 11.932772 2.828199 6.418940 3.676734 12.739123 12.586221 4.095635 3.126026 11.991181 3.646795 10.154604 1.407751 6.083041 4.902935 7.624137 2.445787 9.745834 2.472339 9.483208 0.000000 4.135861 10.966569 2.490268 4.956288 4.459499 5.208578 11.609323 11.585949 4.953578 11.450152 2.417172 9.098660 2.890454 4.382130 1.419494 6.337607 1.411526 8.559883 2.848045 8.489888 0.000000 10.966792 4.135894 4.956487 2.490307 11.609227 11.586120 4.459705 5.208916 11.450986 4.953063 9.098900 2.417150 4.382312 2.890660 6.337762 1.419503 8.559910 1.411533 8.490235 2.848094 7.180873 0.000000 4.134102 10.581612 2.375566 5.111724 5.213267 4.503031 11.352469 11.291225 4.870582 10.664903 2.411829 8.800143 3.729662 4.772009 1.420242 6.280569 2.839393 8.355245 1.404667 8.192321 2.468981 7.103373 0.000000 10.581572 4.134083 5.111655 2.375497 11.351945 11.291406 5.213245 4.503089 10.665504 4.870284 8.800024 2.411794 4.771897 3.729665 6.280376 1.420238 8.354903 2.839425 8.192321 1.404658 7.103013 2.469025 6.915846 0.000000 6.907297 9.076001 2.119781 3.362756 7.123530 7.774128 9.414846 9.899150 7.814298 9.768781 5.143575 7.243104 1.109263 2.162179 2.774829 4.575718 4.225757 6.412783 5.127429 6.993840 2.876065 5.004793 4.088764 5.734258 0.000000 6.871017 8.505052 2.128229 2.523894 7.204884 7.905197 9.099363 9.066829 7.354914 9.267845 5.101348 6.643441 1.107427 2.164535 2.748743 3.890425 4.177041 6.131642 5.099743 6.080341 2.830363 4.776292 4.071671 4.715520 1.810529 0.000000 9.075819 6.907586 3.362776 2.119754 9.414370 9.898700 7.123990 7.774839 9.769279 7.813949 7.243027 5.143708 2.162184 1.109258 4.575663 2.774876 6.412538 4.225999 6.993857 5.127508 5.004567 2.876268 5.734348 4.088747 2.401628 2.612304 0.000000 8.505068 6.871266 2.523909 2.128236 9.099203 9.066586 7.205492 7.905612 9.268460 7.354454 6.643538 5.101565 2.164528 1.107426 3.890446 2.748919 6.131562 4.177366 6.080520 5.099933 4.776177 2.830662 4.715736 4.071804 2.612301 3.069942 1.810538 0.000000 2.922589 13.069494 4.669460 7.042769 2.581446 4.374424 13.732520 13.600469 3.807368 13.585030 2.169713 11.201720 4.981042 6.497153 3.447145 8.437093 1.094739 10.699195 3.454310 10.518671 2.189795 9.318449 3.933521 9.116881 4.774276 4.730895 6.996852 6.933304 0.000000 13.069833 2.922572 7.043051 4.669533 13.732588 13.600756 2.581735 4.374730 13.585913 3.806869 11.202080 2.169680 6.497457 4.981358 8.437353 3.447162 10.699344 1.094733 10.519135 3.454325 9.318570 2.189841 9.117346 3.933546 6.997265 6.933516 4.774663 4.731314 11.463398 0.000000 2.942816 12.486574 4.557887 7.226608 4.432801 2.691080 13.336754 13.145369 3.635935 12.397696 2.178767 10.762370 5.874631 6.955006 3.447187 8.351505 3.455426 10.399007 1.094235 10.084202 3.941804 9.202306 2.183495 8.850045 6.130756 6.114570 7.912226 6.851022 4.343432 11.163022 0.000000 12.486452 2.942769 7.226487 4.557827 13.336117 13.145591 4.432616 2.690797 12.398162 3.635989 10.762144 2.178778 6.954896 5.874669 8.351233 3.447178 10.398575 3.455462 10.084093 1.094230 9.201878 3.941849 8.849936 2.183502 7.912162 6.850796 6.130825 6.114733 11.162474 4.343419 10.639503 0.000000 4.983517 10.788749 2.786533 4.756825 5.027808 6.166042 11.350550 11.384532 5.753986 11.440516 3.406169 8.919134 2.590295 4.096792 2.198132 6.144779 2.165153 8.335103 3.941112 8.353946 1.093146 6.941579 3.466601 6.969886 2.387996 2.341000 4.505125 4.668207 2.511508 9.068580 5.034710 9.095748 0.000000 10.788990 4.983601 4.757058 2.786547 11.350551 11.384589 5.028155 6.166477 11.441351 5.753426 8.919436 3.406172 4.097033 2.590515 6.145002 2.198109 8.335211 2.165197 8.354339 3.941150 6.941663 1.093135 6.970300 3.466608 4.505432 4.668395 2.388255 2.341281 9.068537 2.511650 9.096204 5.034746 6.660632 0.000000 5.010857 10.036914 2.553862 4.988488 6.204115 5.126249 10.831343 10.801041 5.656781 9.961629 3.418004 8.322407 4.022721 4.755582 2.169349 5.988633 3.932415 7.907717 2.182939 7.762443 3.447759 6.746692 1.093443 6.579891 4.505681 4.503848 5.796812 4.505752 5.026658 8.647954 2.541585 8.409685 4.357059 6.661396 0.000000 10.036717 5.010858 4.988262 2.553717 10.830594 10.801161 6.204066 5.126275 9.962103 5.656564 8.322091 3.417989 4.755292 4.022585 5.988248 2.169323 7.907176 3.932440 7.762251 2.182952 6.746137 3.447775 6.579693 1.093437 5.796526 4.505345 4.505513 4.503849 8.647303 5.026676 8.409614 2.541640 6.660799 4.357021 6.314212 0.000000 2.379555 15.203336 7.290099 9.532923 2.712703 3.514187 16.159395 15.511626 1.033918 15.471374 3.522735 13.416904 8.012299 9.415744 5.960517 10.832799 4.033954 13.214400 4.465714 12.471446 5.289974 11.947494 5.618067 11.127053 8.156544 7.640860 10.134110 9.800935 3.820251 14.111444 4.589346 12.865016 5.942372 11.936318 6.480302 10.392944 0.000000 2.367883 15.255072 7.434707 9.808059 3.449559 2.658668 16.256779 15.622019 1.034188 15.316621 3.626461 13.515331 8.418457 9.726304 6.120359 11.035020 4.634792 13.337253 4.094335 12.588035 5.814206 12.120529 5.385638 11.297263 8.642155 8.211149 10.569660 9.945678 4.766085 14.221714 3.801367 12.962645 6.678314 12.130142 6.043028 10.586859 1.724825 0.000000 15.201153 2.379752 9.530556 7.288096 16.156961 15.509507 2.713549 3.514649 15.469836 1.033916 13.414653 3.521759 9.413604 8.010258 10.830398 5.958690 13.212016 4.032331 12.469221 4.464857 11.945082 5.288049 11.124769 5.616747 10.132029 9.798904 8.154749 7.638689 14.109009 3.818566 12.862862 4.589019 11.933960 5.940285 10.390754 6.479123 16.113747 15.928518 0.000000 15.255923 2.367744 9.808551 7.435298 16.257255 15.623095 3.448995 2.658212 15.318114 1.034186 13.516039 3.627004 9.726835 8.418984 11.035507 6.120950 13.337753 4.634890 12.588792 4.095391 12.120950 5.814458 11.297930 5.386634 10.570178 9.946260 8.642683 8.211618 14.222138 4.765692 12.963498 3.802753 12.130524 6.678383 10.587618 6.044275 15.931574 15.756751 1.724839 0.000000 C14H16N2O6S2 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 0 0 0 356.2895999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,13,14,15,16,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:40SSOOO1O1O1O1NNC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;s1;s2;s3;s4s13;s3;s4;s11;s12;s11;s12;s15s17;s16s18;s15s19;s16s20;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7523676 0.0419135 0.0412197 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= 17020 NPrTT= 85628 LenC2= 11614 LenP2D= 35319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1897.14690904386 -1896.41583105457 0.731077989292 -1897.19429362792 -0.778462573348 -1897.42225750540 -0.227963877483 -1898.15428766804 -0.732030162643 -1898.15591134733 -0.001623679285 -1898.17078384105 -0.014872493724 -1898.17751075501 -0.006726913953 -1898.17780433647 -0.000293581464 -1898.17787958549 -0.000075249017 -1898.17788405218 -0.000004466689 -1898.17787918269 0.000004869490 -1898.17788273020 -0.000003547516 -1898.17788069902 0.000002031179 -1898.17788336208 -0.000002663056 -1898.17788359866 -0.000000236577 -1898.17788360521 -0.000000006558 -1898.17788360604 -0.000000000825 -1898.17788360614 -0.000000000097 -1898.17788360609 0.000000000044 -1898.17788361 20 1.891065324952e+03 -8.721263909442e+03 2.804334420362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.45D+02 1.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.92D+02 3.26D+00. 120 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.06D+00 1.58D-01. 120 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.00D-03 2.83D-03. 96 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 3.17D-07 5.49D-05. 15 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.91D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 6.83D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.646 -0.003 203.792 -18.892 0.000 176.427 567.716 -0.020 464.101 -35.754 0.005 412.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4124S 2017-12-14T19:55:35.000+01:00 -88.31425 -88.31424 -18.82481 -18.82481 -18.77176 -18.77175 -18.77143 -18.77142 -14.03556 -14.03555 -10.00083 -10.00083 -9.99345 -9.99335 -9.96553 -9.96553 -9.94830 -9.94829 -9.94645 -9.94645 -9.94213 -9.94213 -9.93712 -9.93712 -7.90498 -7.90498 -5.92461 -5.92461 -5.92355 -5.92354 -5.92205 -5.92204 -1.00924 -0.99854 -0.98529 -0.98529 -0.88911 -0.88910 -0.82345 -0.82330 -0.81826 -0.81559 -0.75802 -0.72486 -0.71753 -0.71741 -0.70515 -0.64986 -0.63519 -0.61751 -0.59386 -0.57979 -0.56161 -0.55418 -0.52404 -0.52178 -0.49194 -0.49166 -0.48170 -0.48141 -0.46745 -0.45582 -0.45473 -0.45444 -0.44160 -0.43539 -0.43116 -0.42978 -0.41582 -0.41293 -0.40378 -0.39732 -0.39206 -0.38726 -0.38640 -0.37153 -0.36885 -0.35533 -0.34980 -0.31966 -0.31841 -0.31344 -0.31212 -0.27849 -0.27848 -0.26353 -0.26353 -0.25795 -0.25793 -0.24841 -0.24840 -0.24658 -0.24654 -0.24435 -0.24247 -0.22753 -0.22403 -0.08966 -0.08957 -0.08054 -0.07940 -0.07195 -0.07190 -0.02220 -0.02148 -0.00620 -0.00604 0.00465 0.00479 0.01663 0.02778 0.04950 0.05195 0.05536 0.06765 0.07417 0.07517 0.08555 0.09180 0.11879 0.11917 0.12326 0.12356 0.12699 0.13339 0.13353 0.14364 0.14480 0.15401 0.15441 0.16371 0.18045 0.18681 0.18856 0.20773 0.22075 0.22972 0.24120 0.24558 0.25102 0.26887 0.27271 0.27621 0.28196 0.28201 0.29210 0.29503 0.30681 0.30991 0.32448 0.32614 0.33078 0.33154 0.33783 0.34466 0.34689 0.36387 0.36613 0.36768 0.36923 0.37458 0.38022 0.38084 0.38472 0.39223 0.39756 0.40170 0.40276 0.41621 0.41780 0.42409 0.43031 0.43376 0.43654 0.43966 0.45364 0.46793 0.46916 0.47443 0.49589 0.50109 0.52813 0.53349 0.53821 0.54579 0.56049 0.57053 0.57234 0.58064 0.58543 0.59113 0.60123 0.60923 0.61942 0.62668 0.62709 0.63694 0.68161 0.68723 0.68751 0.69428 0.69706 0.71865 0.74541 0.76627 0.77400 0.77720 0.78499 0.79061 0.80648 0.80699 0.81304 0.82363 0.82799 0.83410 0.84629 0.87378 0.87460 0.88921 0.88996 0.89946 0.91345 0.92481 0.92737 0.92746 0.93568 0.95621 0.96650 0.96797 0.98087 1.01604 1.01873 1.01890 1.04599 1.05031 1.08062 1.08303 1.11194 1.11418 1.12350 1.15839 1.16041 1.21919 1.24714 1.25335 1.31433 1.34171 1.34686 1.39240 1.39814 1.43344 1.44578 1.52131 1.52223 1.77296 1.78055 5.03213 5.03236 5.04886 5.04907 5.09261 5.09303 7.34432 7.34938 22.24008 22.25044 22.45871 22.49597 22.49651 22.54013 22.54031 22.58847 22.59382 22.59647 22.67601 22.67845 22.74384 22.74641 31.37547 31.37549 41.42413 41.42445 41.43519 41.43524 41.53268 41.53303 191.58406 191.59003 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 38 39 40 S S O O O O O O N N 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 0.946137 0.946148 -0.254405 -0.254430 -0.542685 -0.541129 -0.542631 -0.541164 -0.715254 -0.715259 -0.065290 -0.065248 -0.308199 -0.308213 0.373271 0.373272 -0.234844 -0.234820 -0.203067 -0.203138 -0.314756 -0.314782 -0.349552 -0.349548 0.211813 0.236192 0.211810 0.236184 0.285103 0.285085 0.282967 0.283006 0.259274 0.259272 0.266262 0.266273 0.330674 0.337507 0.330597 0.337565 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 22 23 24 S S O O O O O O N N C C C C C C C C C C C C C C 0.946137 0.946148 -0.254405 -0.254430 -0.542685 -0.541129 -0.542631 -0.541164 -0.047073 -0.047097 -0.065290 -0.065248 0.139806 0.139782 0.373271 0.373272 0.050260 0.050265 0.079900 0.079869 -0.055482 -0.055510 -0.083291 -0.083275 0.00000 4.42415006e-04 1.58570440e-01 1.36920689e-03 3.65646044e+02 -2.96048124e-03 2.03792273e+02 -1.88916370e+01 1.78809093e-04 1.76427250e+02 -2.8750 -0.6819 -0.0024 -0.0006 -0.0003 7.7605 11.2016 13.7861 18.1263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1951 13.6244 18.1262 26.4564 40.8591 57.0423 60.8581 83.8881 99.1708 111.7168 114.4703 120.2242 122.1026 150.7169 184.0310 189.2790 195.1385 222.1236 226.6582 264.8133 264.9836 288.3344 290.5582 299.4145 338.5652 341.1442 368.8366 369.8408 397.4142 412.5287 416.8681 419.1803 433.5240 447.2293 467.4812 474.2299 494.5917 529.8087 530.0420 609.4056 615.5657 621.5386 645.5569 722.6522 723.5368 766.0543 766.8997 796.3929 796.4497 811.3505 812.4361 820.2902 820.8942 843.7269 843.7971 901.3727 908.0810 908.2106 914.7868 957.2864 957.7887 973.1739 973.4242 987.6934 987.7214 1029.8268 1043.6815 1053.8979 1054.0408 1071.3530 1071.3763 1109.9777 1119.0619 1119.2662 1175.3202 1177.4462 1209.8461 1223.1294 1236.3630 1264.5579 1291.7870 1293.3155 1365.8047 1378.8488 1387.9099 1403.2223 1413.3920 1413.7985 1455.0026 1456.3065 1475.2575 1475.4041 1534.4169 1534.4393 1587.5564 1589.5251 1602.1256 1604.3831 2967.1040 2977.8384 3036.9377 3046.9962 3154.2389 3154.3077 3159.6573 3159.7068 3173.6897 3173.8190 3180.4934 3180.5508 3362.3136 3362.3274 3529.8297 3529.8455 7.8133 8.5283 7.1385 4.3286 3.3881 6.2155 4.9840 9.5980 6.9570 2.1038 1.5655 3.0942 4.5484 7.7656 4.1739 5.2804 6.9552 9.0777 3.7287 2.5702 2.5747 4.9758 8.2231 4.1404 6.8122 5.9899 6.7614 6.8439 7.6375 5.1241 3.0115 3.1712 3.6523 6.7069 4.7874 3.8270 4.2529 2.8593 2.8479 6.5175 6.8143 7.0326 4.4222 3.4585 3.4708 4.6126 3.5528 3.3829 3.2482 2.3528 2.4890 1.2971 1.3206 1.6012 1.5840 3.3594 4.1594 4.1236 3.2314 1.3515 1.3641 1.3613 1.3591 4.6145 4.5420 2.6551 2.3741 2.5231 2.5011 1.4674 1.4681 2.2059 1.2895 1.2873 1.1966 1.1780 1.1182 3.3468 4.0163 1.1236 1.2652 1.2705 1.3190 2.8148 5.2020 2.0628 3.9915 3.9875 1.1550 1.2551 2.1330 1.8189 1.0855 1.0855 6.5826 6.7919 7.0128 6.8350 1.0563 1.0585 1.1059 1.1052 1.0887 1.0887 1.0891 1.0891 1.0959 1.0958 1.0973 1.0973 1.0414 1.0414 1.0999 1.0999 0.0006 0.0009 0.0014 0.0018 0.0033 0.0119 0.0109 0.0398 0.0403 0.0155 0.0121 0.0264 0.0400 0.1039 0.0833 0.1115 0.1560 0.2639 0.1129 0.1062 0.1065 0.2437 0.4090 0.2187 0.4601 0.4107 0.5419 0.5515 0.7107 0.5138 0.3083 0.3283 0.4044 0.7904 0.6164 0.5071 0.6130 0.4729 0.4714 1.4261 1.5213 1.6007 1.0858 1.0641 1.0705 1.5948 1.2311 1.2642 1.2140 0.9125 0.9680 0.5142 0.5243 0.6716 0.6645 1.6081 2.0208 2.0040 1.5933 0.7297 0.7373 0.7596 0.7588 2.6523 2.6107 1.6591 1.5236 1.6511 1.6372 0.9924 0.9929 1.6012 0.9515 0.9501 0.9739 0.9623 0.9643 2.9500 3.6171 1.0586 1.2440 1.2521 1.4496 3.1530 5.9039 2.3931 4.6979 4.6960 1.4407 1.5683 2.7351 2.3329 1.5058 1.5058 9.7747 10.1106 10.6055 10.3658 5.4788 5.5303 6.0097 6.0458 6.3821 6.3824 6.4060 6.4062 6.5033 6.5037 6.5397 6.5400 6.9366 6.9367 8.0746 8.0747 0.5406 1.9496 0.9017 0.3609 2.1862 0.0999 5.9455 3.1689 1.1031 18.8539 49.7699 7.4920 1.9997 0.2002 6.3088 3.1968 8.5167 12.1435 9.2563 3.4632 2.1163 2.6888 2.2536 0.1834 0.2540 0.8357 0.3757 1.5386 124.3299 7.0531 3.6241 2.0637 9.4708 0.2350 78.1125 163.1292 121.3796 77.9893 93.4757 8.8990 0.0932 3.5273 17.2547 0.0001 0.9246 2.4054 1.9442 30.4462 18.1634 495.9117 6.8832 4.2457 18.1574 70.6251 52.9751 10.3673 65.5497 68.7047 117.8078 0.0087 1.2111 0.8719 0.0010 1.1159 0.6940 29.1905 19.6984 89.5478 4.8758 30.5977 30.7481 3.2305 17.6673 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