Gaussian 09 GINC-KIMIK2072 CBGUSER 000084655 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 412.1839999999998 0 1 AuxInfo=1/0/N:27,28,21,22,23,24,25,26,17,18,19,20,29,30,11,12,15,16,13,14,1,2,7,9,8,10,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:38O1O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s3s5;s4s6;s7s9;s8s10;s11;s12;s13s17;s14s18;s17;s18;s19;s20;s15s23;s16s24;s21s25;s22s26;s1s11;s2s12s29;s21;s22;s23;s24;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5511.inp" -scrdir="/scratch/" chk=000084655.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084655 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 13 14 13 14 15 16 15 16 17 29 35 18 30 36 19 20 25 26 19 21 20 22 23 24 27 31 28 32 25 33 26 34 27 28 37 38 30 1.2197 1.2196 1.2531 1.2532 1.2532 1.253 1.2549 1.2549 1.2548 1.2549 1.3984 1.3882 1.0138 1.4139 1.3789 1.0138 1.4234 1.4234 1.4197 1.4198 1.3949 1.3948 1.3868 1.3874 1.3948 1.3948 1.3949 1.0809 1.3948 1.08 1.3948 1.0876 1.3949 1.0875 1.3948 1.3948 1.0872 1.0871 1.5004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 29 18 18 30 3 3 5 4 4 6 7 7 9 8 8 10 11 11 19 12 12 20 13 13 17 14 14 18 17 17 27 18 18 28 19 19 25 20 20 26 15 15 23 16 16 24 21 21 25 22 22 26 1 1 11 2 2 12 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 29 35 35 30 36 36 5 19 19 6 20 20 9 25 25 10 26 26 19 21 21 20 22 22 17 23 23 18 24 24 27 31 31 28 32 32 25 33 33 26 34 34 23 27 27 24 28 28 25 37 37 26 38 38 11 30 30 12 29 29 127.4841 117.1548 115.3611 126.9659 117.1043 115.9297 122.3014 118.8488 118.8498 122.3027 118.8421 118.8552 122.0077 118.9941 118.9982 122.0182 118.9891 118.9927 121.2019 118.7942 120.0038 120.6541 118.2344 121.1114 121.1659 118.8421 119.992 121.7115 118.8396 119.4489 119.999 124.4256 115.5754 119.4441 125.0445 115.5114 120.0081 120.2503 119.7416 119.9984 120.2561 119.7455 120.0305 119.9706 119.9989 120.0276 119.9656 120.0068 119.9982 118.044 121.9579 119.9904 118.0503 121.9593 130.8806 116.7815 112.332 131.3937 116.7793 111.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 35 35 17 17 35 35 30 30 36 36 18 18 36 36 3 3 5 5 4 4 6 6 7 7 9 9 8 8 10 10 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 13 13 17 17 14 14 18 18 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 34 15 15 23 23 16 16 24 24 1 1 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 17 17 17 17 29 29 29 29 18 18 18 18 30 30 30 30 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 19 21 19 21 1 30 1 30 20 22 20 22 2 29 2 29 17 23 17 23 18 24 18 24 23 27 23 27 24 28 24 28 13 23 13 23 27 31 27 31 14 24 14 24 28 32 28 32 25 33 25 33 26 34 26 34 25 37 25 37 26 38 26 38 15 27 15 27 16 28 16 28 21 37 21 37 22 38 22 38 2 12 2 12 179.9797 0.0073 0.0827 -179.8897 0.9221 179.9946 -179.1793 -0.1068 179.9742 0.0 0.0767 -179.8976 0.8799 -179.995 -179.2215 -0.0964 179.971 -0.0094 -0.0398 179.9798 179.967 0.0018 -0.0534 179.9814 179.9928 0.002 -0.0305 179.9787 179.9943 0.0077 -0.0426 179.9708 0.0395 -179.9803 -179.9885 -0.0083 179.9836 0.0548 0.0109 -179.9179 0.0456 -179.9894 -179.9809 -0.0159 179.9822 0.0661 0.008 -179.9081 179.9839 -0.0152 0.0033 -179.9958 179.9803 -0.0244 0.0142 -179.9905 -0.0084 -179.9873 179.9264 -0.0525 0.0015 -179.9914 179.9254 -0.0674 -179.9917 -0.0009 0.0074 179.9982 -179.9915 -0.005 0.0131 179.9997 179.9943 -0.0277 0.0035 179.9815 179.9837 -0.0238 -0.0029 179.9896 60.0045 -119.2603 -119.2099 61.5252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 193 228 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 38 38 38 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= 19306 NPrTT= 103032 LenC2= 14221 LenP2D= 44209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.04D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.01277 0.01384 0.01429 0.01430 0.01430 0.01451 0.01656 0.01671 0.01775 0.01841 0.01894 0.01914 0.01930 0.01941 0.01944 0.02017 0.02023 0.02049 0.02151 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02177 0.02191 0.02224 0.02825 0.04603 0.09583 0.09639 0.09788 0.13582 0.15627 0.15985 0.15999 0.16000 0.16000 0.16006 0.16061 0.21543 0.21972 0.22291 0.22395 0.22559 0.22930 0.23516 0.24498 0.24625 0.24773 0.24914 0.24950 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25016 0.25099 0.25433 0.27553 0.29221 0.31611 0.35090 0.35109 0.35143 0.35157 0.35901 0.35955 0.36093 0.38629 0.40127 0.41742 0.42117 0.42491 0.42529 0.42835 0.43484 0.44439 0.44986 0.45519 0.45966 0.46106 0.46370 0.46418 0.46491 0.46499 0.47134 0.47856 0.48931 0.49288 0.57199 0.63067 0.74487 0.81417 0.81457 0.81479 0.81675 0.82098 0.82226 0.93772 0.95570 0.99365 RFO step: Lambda=-4.38437718D-07. 1 2 3 0.00214856 0.00000295 0.00000000 0.00000080 0.00000031 0.00000031 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 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 2.37276 2.37278 2.41866 2.41864 2.47927 2.47926 2.43758 2.43759 2.43598 2.43599 2.65097 2.64997 1.97192 2.65105 2.64998 1.97191 2.79506 2.79509 2.80575 2.80575 2.72570 2.69729 2.72578 2.69730 2.66417 2.66418 2.64563 2.06154 2.64562 2.06152 2.64566 2.06549 2.64564 2.06550 2.67355 2.67353 2.06586 2.06586 2.93159 2.23417 1.95782 2.09011 2.23431 1.95766 2.09013 2.13328 2.07740 2.07251 2.13315 2.07723 2.07281 2.17706 2.04936 2.05676 2.17705 2.04937 2.05676 2.09722 2.13203 2.05392 2.09733 2.13195 2.05389 2.14201 2.02251 2.11866 2.14237 2.02220 2.11862 2.11191 2.06553 2.10573 2.11194 2.06554 2.10570 2.07179 2.10093 2.11046 2.07184 2.10092 2.11043 2.07462 2.08548 2.12309 2.07461 2.08549 2.12308 2.08700 2.11388 2.08231 2.08699 2.11389 2.08230 2.20104 2.10934 1.97244 2.20117 2.10926 1.97240 -3.13155 0.01590 -0.04090 3.10654 0.04247 -3.12785 -3.04477 0.06809 -3.13174 0.01568 -0.04110 3.10632 0.04245 -3.12786 -3.04479 0.06809 -3.12760 0.01484 0.01716 -3.12358 -3.12766 0.01471 0.01731 -3.12350 -3.13992 0.00339 0.00121 -3.13867 -3.13955 0.00374 0.00081 -3.13909 0.01077 -3.13172 -3.13642 0.00427 3.13225 -0.01406 -0.00363 3.13324 0.01058 -3.13184 -3.13658 0.00419 3.13237 -0.01399 -0.00354 3.13329 3.13880 -0.00307 -0.00195 3.13937 3.13890 -0.00301 -0.00193 3.13936 0.00071 3.14092 -3.13605 0.00416 0.00069 3.14087 -3.13603 0.00415 -3.14098 -0.00114 0.00088 3.14072 -3.14096 -0.00110 0.00094 3.14081 -3.14158 0.00137 0.00178 -3.13846 3.14158 0.00138 0.00173 -3.13847 0.77495 -2.33962 -2.33960 0.82901 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00009 0.00001 -0.00001 0.00007 0.00001 0.00007 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00010 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00004 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00007 -0.00011 0.00004 0.00004 -0.00007 0.00003 -0.00001 -0.00007 0.00008 0.00010 0.00005 -0.00015 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00013 0.00011 0.00003 0.00010 -0.00010 0.00000 -0.00020 0.00015 0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00008 0.00001 0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00006 -0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00005 0.00008 0.00005 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-0.00082 0.00011 -0.00013 0.00041 0.00017 0.00008 -0.00093 -0.00023 -0.00125 -0.00038 -0.00039 -0.00006 -0.00006 -0.00032 -0.00029 -0.00014 -0.00010 -0.00018 -0.00023 0.00023 0.00018 -0.00057 -0.00060 0.00061 0.00058 -0.00040 -0.00039 -0.00017 -0.00016 0.00041 0.00062 0.00018 0.00038 -0.00032 -0.00036 -0.00009 -0.00013 0.00038 0.00061 0.00014 0.00038 0.00006 0.00007 0.00006 0.00006 0.00002 0.00003 0.00006 0.00007 -0.00009 -0.00001 -0.00030 -0.00022 -0.00008 0.00002 -0.00032 -0.00022 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00005 -0.00002 -0.00010 0.00004 -0.00007 0.00001 -0.00010 0.00160 0.00256 0.00177 0.00273 2.37281 2.37281 2.41861 2.41861 2.47932 2.47931 2.43756 2.43757 2.43595 2.43596 2.65097 2.65003 1.97198 2.65101 2.65003 1.97197 2.79518 2.79515 2.80586 2.80585 2.72576 2.69737 2.72570 2.69737 2.66421 2.66420 2.64562 2.06155 2.64563 2.06154 2.64568 2.06549 2.64568 2.06549 2.67355 2.67356 2.06588 2.06588 2.93153 2.23428 1.95748 2.09035 2.23438 1.95743 2.09030 2.13330 2.07720 2.07268 2.13337 2.07726 2.07255 2.17710 2.04936 2.05672 2.17709 2.04937 2.05673 2.09730 2.13198 2.05390 2.09715 2.13212 2.05390 2.14224 2.02224 2.11871 2.14207 2.02238 2.11874 2.11188 2.06546 2.10584 2.11186 2.06547 2.10585 2.07172 2.10095 2.11052 2.07169 2.10097 2.11053 2.07460 2.08545 2.12314 2.07459 2.08545 2.12314 2.08702 2.11398 2.08219 2.08703 2.11398 2.08218 2.20095 2.10937 1.97250 2.20098 2.10933 1.97250 -3.13154 0.01566 -0.04057 3.10663 0.04216 -3.12835 -3.04542 0.06727 -3.13163 0.01555 -0.04069 3.10649 0.04253 -3.12880 -3.04501 0.06684 -3.12798 0.01446 0.01710 -3.12364 -3.12798 0.01443 0.01717 -3.12360 -3.14010 0.00316 0.00143 -3.13849 -3.14012 0.00313 0.00142 -3.13851 0.01037 -3.13211 -3.13658 0.00412 3.13267 -0.01344 -0.00345 3.13363 0.01026 -3.13220 -3.13667 0.00406 3.13274 -0.01338 -0.00340 3.13367 3.13887 -0.00300 -0.00189 3.13943 3.13892 -0.00297 -0.00187 3.13943 0.00062 3.14091 -3.13635 0.00394 0.00061 3.14089 -3.13635 0.00393 -3.14100 -0.00111 0.00087 3.14075 -3.14098 -0.00109 0.00091 3.14080 -3.14155 0.00132 0.00176 -3.13856 -3.14157 0.00131 0.00173 -3.13857 0.77655 -2.33706 -2.33783 0.83175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000039 0.007438 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.419483e-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 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 13 14 13 14 15 16 15 16 17 29 35 18 30 36 19 20 25 26 19 21 20 22 23 24 27 31 28 32 25 33 26 34 27 28 37 38 30 1.2556 1.2556 1.2799 1.2799 1.312 1.312 1.2899 1.2899 1.2891 1.2891 1.4028 1.4023 1.0435 1.4029 1.4023 1.0435 1.4791 1.4791 1.4847 1.4847 1.4424 1.4273 1.4424 1.4274 1.4098 1.4098 1.4 1.0909 1.4 1.0909 1.4 1.093 1.4 1.093 1.4148 1.4148 1.0932 1.0932 1.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 29 18 18 30 3 3 5 4 4 6 7 7 9 8 8 10 11 11 19 12 12 20 13 13 17 14 14 18 17 17 27 18 18 28 19 19 25 20 20 26 15 15 23 16 16 24 21 21 25 22 22 26 1 1 11 2 2 12 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 29 35 35 30 36 36 5 19 19 6 20 20 9 25 25 10 26 26 19 21 21 20 22 22 17 23 23 18 24 24 27 31 31 28 32 32 25 33 33 26 34 34 23 27 27 24 28 28 25 37 37 26 38 38 11 30 30 12 29 29 128.0083 112.1747 119.7544 128.0163 112.1658 119.7553 122.2277 119.026 118.7461 122.2205 119.0163 118.763 124.7364 117.4197 117.8439 124.736 117.4201 117.8439 120.162 122.1564 117.6808 120.1682 122.1517 117.6793 122.7284 115.8813 121.3903 122.7488 115.8632 121.3879 121.0035 118.3464 120.6495 121.0054 118.3465 120.6475 118.7047 120.3747 120.9206 118.7075 120.3737 120.9188 118.8668 119.489 121.6441 118.8667 119.4896 121.6437 119.576 121.1165 119.3074 119.5757 121.1172 119.307 126.1106 120.8564 113.0125 126.1177 120.8518 113.01 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 29 29 35 35 17 17 35 35 30 30 36 36 18 18 36 36 3 3 5 5 4 4 6 6 7 7 9 9 8 8 10 10 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 13 13 17 17 14 14 18 18 17 17 31 31 18 18 32 32 19 19 33 33 20 20 34 34 15 15 23 23 16 16 24 24 1 1 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 17 17 17 17 29 29 29 29 18 18 18 18 30 30 30 30 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 19 21 19 21 1 30 1 30 20 22 20 22 2 29 2 29 17 23 17 23 18 24 18 24 23 27 23 27 24 28 24 28 13 23 13 23 27 31 27 31 14 24 14 24 28 32 28 32 25 33 25 33 26 34 26 34 25 37 25 37 26 38 26 38 15 27 15 27 16 28 16 28 21 37 21 37 22 38 22 38 2 12 2 -179.4244 0.9109 -2.3434 177.9919 2.4336 -179.2126 -174.4527 3.9012 -179.4352 0.8985 -2.3548 177.9789 2.432 -179.2135 -174.4533 3.9012 -179.1985 0.8505 0.9832 -178.9678 -179.2018 0.8431 0.9919 -178.9633 -179.904 0.1942 0.0692 -179.8326 -179.8828 0.2141 0.0466 -179.8566 0.6172 -179.4345 -179.7034 0.2449 179.4649 -0.8059 -0.2077 179.5216 0.6062 -179.4411 -179.7129 0.2399 179.4714 -0.8014 -0.2028 179.5244 179.8401 -0.1757 -0.1116 179.8726 179.8455 -0.1723 -0.1103 179.8719 0.0408 179.9616 -179.6822 0.2386 0.0397 179.9585 -179.6812 0.2376 -179.9652 -0.0656 0.0507 179.9502 -179.9638 -0.0629 0.0541 179.9551 -179.9992 0.0785 0.1018 -179.8204 -180.0007 0.079 0.099 -179.8213 44.4016 -134.0502 -134.0493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.1839999999998 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3.706129 4.590239 2.891452 10.476347 5.041428 10.277433 5.053217 4.184429 1.402877 5.758744 2.564482 9.723867 4.318295 5.514086 0.000000 4.436299 5.919287 2.379684 6.836368 2.403220 4.840624 4.790174 10.974341 4.173340 10.576480 2.466114 4.981647 1.479084 5.985469 3.773802 10.144292 1.442380 6.166790 0.000000 5.919446 4.436655 6.835602 2.379572 4.840300 2.403439 10.974177 4.790209 10.576403 4.173339 4.981660 2.466266 5.985174 1.479099 10.144093 3.773819 6.166782 1.442423 6.586529 0.000000 2.901990 5.404041 4.834827 7.893724 4.312148 5.643489 4.176134 11.529753 4.809668 11.409650 2.477228 5.131572 3.838103 6.859958 3.787702 10.816496 1.427345 6.522452 2.455720 7.258227 0.000000 5.404182 2.902335 7.893004 4.834721 5.642830 4.312926 11.529743 4.176147 11.409721 4.809655 5.131688 2.477216 6.859604 3.838293 10.816513 3.787693 6.522532 1.427351 7.258322 2.455743 7.463679 0.000000 5.417582 7.223114 2.719654 7.941569 3.643859 6.007017 3.634556 12.361143 2.764060 11.887285 3.760599 6.350049 2.448619 7.192531 2.484266 11.504474 2.487249 7.548977 1.409821 7.910374 2.840422 8.660662 0.000000 7.223248 5.417910 7.940899 2.719083 6.006929 3.643830 12.361020 3.634551 11.887289 2.764054 6.350091 3.760710 7.192367 2.448394 11.504336 2.484255 7.549013 2.487261 7.910457 1.409824 8.660586 2.840386 9.229859 0.000000 5.317188 7.577375 4.119654 8.867167 4.815941 6.803352 2.373233 13.212311 2.377817 12.828662 4.236099 6.960872 3.740086 8.056938 1.484741 12.389773 2.833533 8.263407 2.417363 8.739378 2.432466 9.337341 1.400021 10.110029 0.000000 7.577508 5.317525 8.866540 4.119074 6.803201 4.816139 13.212265 2.373240 12.828757 2.377820 6.960974 4.236175 8.056790 3.739948 12.389746 1.484741 8.263501 2.833562 8.739532 2.417393 9.337315 2.432449 10.110125 1.400011 10.953598 0.000000 4.237512 6.793800 5.005158 8.859403 5.098576 6.660754 2.776538 12.846200 3.656455 12.624611 3.752640 6.455653 4.296884 7.925249 2.504820 12.091042 2.460880 7.830385 2.819590 8.467105 1.400005 8.821536 2.457644 9.870060 1.414784 10.620418 0.000000 6.793934 4.237841 8.858742 5.004784 6.660349 5.099103 12.846204 2.776553 12.624731 3.656451 6.455784 3.752664 7.925010 4.296912 12.091083 2.504815 7.830494 2.460907 8.467259 2.819623 8.821543 1.400004 9.870184 2.457617 10.620471 1.414769 10.164348 0.000000 1.255608 2.445613 5.618427 6.266324 3.840185 4.148231 7.199159 8.703793 7.539170 8.878715 1.402306 2.464511 4.338992 5.024005 6.691513 8.121059 2.521332 3.830015 3.805023 4.895093 3.027844 4.552549 5.003981 6.222747 5.231441 6.642077 4.426434 5.943299 0.000000 2.445660 1.255619 6.265590 5.619064 4.146967 3.841576 8.703698 7.199284 8.878643 7.539307 2.464546 1.402308 5.023402 4.339649 8.120979 6.691641 3.829965 2.521458 4.895009 3.805204 4.552470 3.027950 6.222678 5.004123 6.641998 5.231571 5.943218 4.426542 1.551330 0.000000 2.152568 4.956144 5.809605 8.137450 4.984822 5.869104 4.840328 11.374394 5.781257 11.401879 2.701587 5.015678 4.724679 7.033034 4.671983 10.732793 2.169345 6.416103 3.441809 7.283891 1.090919 7.241424 3.931293 8.674176 3.427890 9.248465 2.169632 8.626170 2.702569 4.244247 0.000000 4.956304 2.152897 8.136754 5.809596 5.868277 4.985780 11.374459 4.840310 11.402002 5.781222 5.015844 2.701525 7.032641 4.724947 10.732900 4.671946 6.416223 2.169343 7.284011 3.441830 7.241484 1.090908 8.674305 3.931245 9.248567 3.427849 8.626241 2.169599 4.244348 2.702648 6.915513 0.000000 6.458875 8.083810 2.359079 8.228658 3.944519 6.484616 3.981660 12.838539 2.441015 12.246386 4.641256 7.074195 2.636805 7.607706 2.702891 11.943337 3.477360 8.178861 2.177301 8.410307 3.933429 9.316076 1.093012 9.668132 2.174250 10.600369 3.449612 10.456050 5.955483 7.069586 5.024303 9.400579 0.000000 8.083964 6.459210 8.228018 2.358245 6.484714 3.944168 12.838394 3.981620 12.246373 2.440968 7.074226 4.641396 7.607607 2.636415 11.943158 2.702848 8.178894 3.477377 8.410387 2.177295 9.315997 3.933395 9.668112 1.093014 10.600245 2.174223 10.455907 3.449576 7.069668 5.955643 9.400455 5.024258 10.020540 0.000000 3.279547 3.635303 3.692982 5.340094 1.721265 3.331473 7.022576 8.551144 6.700730 8.388872 1.043496 2.580538 2.442907 4.234743 6.176394 7.809547 2.040057 3.738658 2.537383 4.403952 3.356022 4.736709 3.943531 5.723376 4.716745 6.372921 4.500829 5.970918 2.123151 2.581152 3.719498 4.763221 4.639683 6.407978 0.000000 3.635273 3.279609 5.339579 3.693747 3.330826 1.722656 8.551009 7.022576 8.388853 6.700756 2.580524 1.043490 4.234472 2.443563 7.809396 6.176399 3.738634 2.039988 4.403982 2.537425 4.736573 3.355944 5.723346 3.943566 6.372796 4.716746 5.970753 4.500785 2.581111 2.123158 4.763028 3.719404 6.407977 4.639762 2.290149 0.000000 4.671938 7.423798 6.063163 9.762858 6.178455 7.547499 2.433618 13.680210 3.980789 13.511207 4.649473 7.265428 5.388984 8.820466 2.702140 12.951738 3.457404 8.658357 3.912454 9.341847 2.176458 9.605289 3.436239 10.750693 2.170454 11.473101 1.093206 10.968934 5.108248 6.656811 2.521091 9.349094 4.337155 11.354346 5.480675 6.817462 0.000000 7.423924 4.672235 9.762233 6.062740 7.547088 6.179016 13.680266 2.433628 13.511385 3.980783 7.265589 4.649473 8.820247 5.389007 12.951850 2.702130 8.658499 3.457429 9.342043 3.912486 9.605327 2.176464 10.750875 3.436210 11.473212 2.170435 10.968980 1.093205 6.656892 5.108333 9.349041 2.521061 11.354551 4.337112 6.817673 5.480618 11.744364 0.000000 0.3714706 0.0593697 0.0542975 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= 283 283 283 283 283 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 19306 NPrTT= 103032 LenC2= 14165 LenP2D= 43803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.26D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 285 285 285 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1615.79171878288 -1615.84792220809 -0.056203425213 -1610.14223739501 5.705684813087 -1615.93345626133 -5.791218866325 -1615.77711904179 0.156337219545 -1616.70434880801 -0.927229766226 -1616.73994693484 -0.035598126828 -1616.77471599165 -0.034769056806 -1616.78525173651 -0.010535744858 -1616.79007405898 -0.004822322479 -1616.79045382804 -0.000379769059 -1616.79046988012 -0.000016052074 -1616.79047487545 -0.000004995338 -1616.79055695564 -0.000082080187 -1616.79051121282 0.000045742821 -1616.79056701108 -0.000055798262 -1616.79056362843 0.000003382651 -1616.79056978828 -0.000006159852 -1616.79057130271 -0.000001514430 -1616.79057137956 -0.000000076845 -1616.79057138898 -0.000000009426 -1616.79057138982 -0.000000000837 -1616.79057138991 -0.000000000086 -1616.79057138993 -0.000000000028 -1616.79057139 24 1.612782690841e+03 -9.346521017009e+03 3.336012235460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321986 IEndB= 321986 NGot= 402653184 MDV= 402448011 LenX= 402448011 LenY= 402347714 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. 7.38294239e-02 -9.90589160e-01 9.67755164e-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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.032826233 -0.040437209 0.030778261 0.033094933 -0.041357425 -0.031371035 -0.020759296 0.035100818 -0.016316571 0.020777939 0.034720731 0.016074731 0.062107088 -0.006476978 -0.011840922 -0.061861486 -0.006515448 0.011823227 -0.020312996 -0.036795330 0.027908851 0.020277914 -0.036712560 -0.027853204 -0.011181303 0.043700139 -0.023955578 0.011024924 0.043507552 0.023881955 -0.007034407 -0.013836666 0.012190725 0.019798374 -0.008422251 -0.012115222 -0.025019425 0.007122842 0.002237929 0.024297840 0.007108695 -0.002106967 -0.007613810 0.003695473 -0.000279543 0.007967611 0.003881985 0.000262664 0.034074809 -0.021785362 0.003723209 -0.052500608 -0.025720567 -0.001258450 -0.020859345 -0.002157692 0.006671909 0.025546445 0.002201311 -0.005214987 -0.026325541 -0.007742914 0.011739762 0.031321315 -0.009133335 -0.013953573 -0.010173733 0.011088765 -0.004144877 0.010826204 0.011961376 0.004482376 0.027567944 -0.001597194 -0.006325028 -0.027882047 -0.001804152 0.006312666 0.005645922 -0.013865047 0.007188558 -0.004268908 -0.014048060 -0.007638145 0.012120831 0.028194886 -0.012650155 -0.017519287 0.027109802 0.011886177 0.011262941 -0.003181483 -0.001311213 -0.011866066 -0.003366653 0.001374310 -0.000951196 0.003514013 -0.001840020 0.001073279 0.003523116 0.001812547 0.001109218 0.013655972 -0.010611704 -0.001067623 0.013481723 0.010455696 -0.006380898 0.000669163 0.001243091 0.006508676 0.000717964 -0.001261448 0.062107088 0.020185375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1616.84120258227 -1616.84124057964 -0.000037997371 -1616.84123779988 0.000002779759 -1616.84124096419 -0.000003164309 -1616.84124095763 0.000000006565 -1616.84124103636 -0.000000078735 -1616.84124104421 -0.000000007848 -1616.84124104516 -0.000000000948 -1616.84124104524 -0.000000000082 -1616.84124104530 -0.000000000056 -1616.84124105 10 1.610200869851e+03 -9.260520132748e+03 3.294950101964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321986 IEndB= 321986 NGot= 402653184 MDV= 402448011 LenX= 402448011 LenY= 402347714 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 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-0.241722 -0.241640 -0.188521 -0.188521 -0.186813 -0.186812 -0.460803 -0.460784 0.035787 0.035744 0.021450 0.021447 0.402574 0.402633 0.221119 0.221081 -0.267801 -0.267853 -0.492275 -0.492272 0.455558 0.455563 -0.395224 -0.395227 0.085842 0.085883 0.328695 0.328681 0.340439 0.340460 0.369945 0.369886 0.301940 0.301940 0.00000 7.20678011e-05 -1.06954223e+00 -1.30489101e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -2.7185 -0.0003 2.7185 -231.4912 -196.2698 -171.8010 -0.0181 3.1140 -0.0118 -31.6372 3.5842 28.0530 -0.0181 3.1140 -0.0118 0.2931 22.8988 -0.0444 -0.0460 -143.5076 -0.0705 0.0342 -12.5982 -0.0028 -13.0235 -26499.1708 -2943.8133 -784.6243 -4.7798 657.3250 -2.6642 -0.5725 123.2113 -0.4161 -3840.3175 -3357.2525 -607.6848 -0.0090 -44.0377 -0.9171 0 -1616.841241 7.89E-9 3.84E-5 -23.5214681,2.664775,20.8566931,-0.0134645,2.3152182,-0.0087952 C01 [X(C14H8N6O10)] 0.0000721 -1.0695422 -0.0001305 @ -0.000021062 -0.000033480 -0.000005101 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0.000013326 0.000085616 -0.000004974 0.000073624 -0.000112961 -0.000023220 -0.000071313 0.000013357 0.000010576 0.000017176 -0.000021541 0.000001447 -0.000020379 0.000000382 0.000000930 0.000000195 -0.000002594 -0.000003446 -0.000000427 -0.000062221 0.000040826 -0.000026459 0.000039611 0.000028402 0.000012031 -0.000017914 0.000005234 0.000002047 0.000016791 0.000003933 -0.000004013 412.1839999999998 AuxInfo=1/0/N:27,28,21,22,23,24,25,26,17,18,19,20,29,30,11,12,15,16,13,14,1,2,7,9,8,10,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:38O1O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s3s5;s4s6;s7s9;s8s10;s11;s12;s13s17;s14s18;s17;s18;s19;s20;s15s23;s16s24;s21s25;s22s26;s1s11;s2s12s29;s21;s22;s23;s24;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000084655 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H8N6O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.1839999999998 0 1 AuxInfo=1/0/N:27,28,21,22,23,24,25,26,17,18,19,20,29,30,11,12,15,16,13,14,1,2,7,9,8,10,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:38O1O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s3s5;s4s6;s7s9;s8s10;s11;s12;s13s17;s14s18;s17;s18;s19;s20;s15s23;s16s24;s21s25;s22s26;s1s11;s2s12s29;s21;s22;s23;s24;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6410.inp" -scrdir="/scratch/" chk=000084655-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 000084655 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 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000144 0.000040 0.010046 0.004589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.403015e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2738.5279102952 316 752 316 107 107 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 38 38 38 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 0 412.1839999999998 AuxInfo=1/0/N:27,28,21,22,23,24,25,26,17,18,19,20,29,30,11,12,15,16,13,14,1,2,7,9,8,10,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:38O1O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s3s5;s4s6;s7s9;s8s10;s11;s12;s13s17;s14s18;s17;s18;s19;s20;s15s23;s16s24;s21s25;s22s26;s1s11;s2s12s29;s21;s22;s23;s24;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953767 0.000000 6.518044 7.279269 0.000000 7.280114 6.518681 6.619786 0.000000 4.957132 5.138249 2.269448 5.223719 0.000000 5.139586 4.958579 5.222964 2.269359 3.623170 0.000000 6.973227 9.557693 6.258851 11.017836 7.185261 8.958863 0.000000 9.557862 6.973561 11.017152 6.258111 8.958689 7.185437 15.478659 0.000000 7.692377 9.840354 4.772360 10.344145 6.306744 8.516107 2.284836 15.100146 0.000000 9.840515 7.692721 10.343421 4.771422 8.516121 6.306509 15.100020 2.284839 14.527249 0.000000 2.370315 3.505577 4.224351 5.961509 2.605347 3.790328 6.420434 9.133498 6.422201 9.059879 0.000000 3.505582 2.370400 5.960838 4.224961 3.789435 2.606676 9.133379 6.420498 9.059842 6.422296 2.844489 0.000000 5.259966 6.050572 1.279900 6.092455 1.311973 4.403804 6.069052 10.247677 5.024169 9.729132 2.947101 4.814179 0.000000 6.051276 5.260704 6.091876 1.279891 4.403895 1.311970 10.247856 6.068867 9.729292 5.023795 4.814603 2.947748 5.362023 0.000000 6.688122 9.041359 5.012186 10.107174 6.116420 8.119377 1.289912 14.661699 1.289068 14.209725 5.720829 8.431069 4.930977 9.380039 0.000000 9.041487 6.688457 10.106611 5.011400 8.119388 6.116447 14.661670 1.289915 14.209865 1.289072 8.431187 5.720905 9.379977 4.930727 13.814490 0.000000 3.007836 4.816257 3.706004 6.784209 2.890642 4.590906 5.041383 10.476460 5.053194 10.277468 1.402834 4.184397 2.564181 5.759137 4.318266 9.723985 0.000000 4.816373 3.008150 6.783445 3.706129 4.590239 2.891452 10.476347 5.041428 10.277433 5.053218 4.184429 1.402877 5.758745 2.564482 9.723867 4.318295 5.514087 0.000000 4.436299 5.919286 2.379685 6.836368 2.403219 4.840623 4.790174 10.974340 4.173341 10.576480 2.466114 4.981647 1.479083 5.985469 3.773802 10.144292 1.442380 6.166790 0.000000 5.919447 4.436655 6.835602 2.379573 4.840300 2.403440 10.974177 4.790209 10.576403 4.173339 4.981660 2.466266 5.985174 1.479100 10.144093 3.773819 6.166782 1.442423 6.586529 0.000000 2.901991 5.404041 4.834827 7.893724 4.312147 5.643488 4.176134 11.529752 4.809668 11.409650 2.477228 5.131572 3.838102 6.859957 3.787702 10.816496 1.427344 6.522452 2.455720 7.258226 0.000000 5.404182 2.902335 7.893004 4.834721 5.642829 4.312926 11.529743 4.176146 11.409721 4.809655 5.131687 2.477215 6.859604 3.838292 10.816512 3.787693 6.522532 1.427351 7.258322 2.455742 7.463679 0.000000 5.417582 7.223113 2.719654 7.941569 3.643858 6.007016 3.634557 12.361143 2.764061 11.887285 3.760599 6.350049 2.448618 7.192531 2.484265 11.504474 2.487249 7.548977 1.409821 7.910374 2.840422 8.660661 0.000000 7.223248 5.417910 7.940899 2.719082 6.006928 3.643830 12.361020 3.634552 11.887289 2.764055 6.350091 3.760709 7.192366 2.448393 11.504335 2.484255 7.549013 2.487261 7.910456 1.409824 8.660585 2.840386 9.229858 0.000000 5.317189 7.577375 4.119654 8.867167 4.815940 6.803352 2.373233 13.212311 2.377817 12.828662 4.236099 6.960872 3.740085 8.056937 1.484741 12.389773 2.833532 8.263407 2.417364 8.739378 2.432466 9.337341 1.400021 10.110029 0.000000 7.577508 5.317525 8.866540 4.119074 6.803201 4.816139 13.212266 2.373239 12.828757 2.377820 6.960974 4.236175 8.056791 3.739948 12.389746 1.484741 8.263501 2.833562 8.739532 2.417392 9.337315 2.432449 10.110125 1.400011 10.953598 0.000000 4.237512 6.793799 5.005158 8.859403 5.098575 6.660754 2.776539 12.846199 3.656456 12.624611 3.752640 6.455653 4.296883 7.925248 2.504820 12.091042 2.460879 7.830384 2.819589 8.467104 1.400005 8.821536 2.457644 9.870059 1.414784 10.620418 0.000000 6.793935 4.237841 8.858742 5.004784 6.660349 5.099103 12.846205 2.776552 12.624732 3.656451 6.455784 3.752665 7.925010 4.296913 12.091083 2.504815 7.830495 2.460908 8.467259 2.819624 8.821544 1.400004 9.870184 2.457617 10.620471 1.414769 10.164349 0.000000 1.255608 2.445613 5.618428 6.266325 3.840185 4.148231 7.199159 8.703793 7.539170 8.878716 1.402306 2.464512 4.338992 5.024005 6.691512 8.121060 2.521332 3.830016 3.805022 4.895094 3.027843 4.552549 5.003981 6.222747 5.231441 6.642077 4.426434 5.943300 0.000000 2.445660 1.255618 6.265591 5.619064 4.146967 3.841576 8.703699 7.199284 8.878643 7.539307 2.464547 1.402308 5.023403 4.339649 8.120979 6.691640 3.829966 2.521458 4.895009 3.805203 4.552470 3.027950 6.222678 5.004122 6.641998 5.231571 5.943218 4.426542 1.551331 0.000000 2.152568 4.956144 5.809605 8.137450 4.984822 5.869104 4.840329 11.374394 5.781258 11.401880 2.701587 5.015679 4.724679 7.033034 4.671983 10.732793 2.169345 6.416103 3.441809 7.283891 1.090920 7.241424 3.931293 8.674175 3.427891 9.248465 2.169632 8.626170 2.702569 4.244248 0.000000 4.956304 2.152897 8.136754 5.809596 5.868277 4.985780 11.374459 4.840309 11.402002 5.781222 5.015844 2.701525 7.032642 4.724947 10.732900 4.671946 6.416224 2.169343 7.284011 3.441830 7.241484 1.090908 8.674305 3.931245 9.248567 3.427849 8.626241 2.169600 4.244348 2.702647 6.915513 0.000000 6.458875 8.083810 2.359079 8.228658 3.944519 6.484615 3.981659 12.838538 2.441016 12.246386 4.641255 7.074195 2.636805 7.607705 2.702891 11.943337 3.477360 8.178861 2.177301 8.410307 3.933429 9.316076 1.093012 9.668132 2.174249 10.600369 3.449611 10.456050 5.955483 7.069586 5.024303 9.400579 0.000000 8.083965 6.459210 8.228018 2.358245 6.484714 3.944169 12.838395 3.981620 12.246374 2.440968 7.074226 4.641396 7.607608 2.636416 11.943158 2.702847 8.178895 3.477377 8.410387 2.177295 9.315997 3.933394 9.668111 1.093014 10.600245 2.174223 10.455907 3.449576 7.069669 5.955643 9.400455 5.024258 10.020540 0.000000 3.279548 3.635303 3.692982 5.340095 1.721264 3.331473 7.022576 8.551144 6.700730 8.388872 1.043495 2.580538 2.442907 4.234743 6.176394 7.809547 2.040057 3.738658 2.537382 4.403952 3.356022 4.736709 3.943530 5.723375 4.716745 6.372921 4.500829 5.970919 2.123151 2.581153 3.719499 4.763221 4.639683 6.407978 0.000000 3.635274 3.279609 5.339579 3.693747 3.330826 1.722656 8.551009 7.022575 8.388854 6.700756 2.580524 1.043490 4.234473 2.443562 7.809396 6.176399 3.738634 2.039988 4.403982 2.537425 4.736573 3.355943 5.723346 3.943565 6.372797 4.716746 5.970753 4.500785 2.581112 2.123158 4.763029 3.719404 6.407976 4.639762 2.290149 0.000000 4.671939 7.423798 6.063163 9.762859 6.178455 7.547499 2.433618 13.680210 3.980789 13.511207 4.649473 7.265428 5.388984 8.820465 2.702139 12.951738 3.457404 8.658357 3.912454 9.341847 2.176459 9.605289 3.436239 10.750693 2.170454 11.473101 1.093206 10.968935 5.108248 6.656812 2.521091 9.349094 4.337155 11.354346 5.480675 6.817462 0.000000 7.423924 4.672235 9.762234 6.062740 7.547089 6.179016 13.680266 2.433628 13.511385 3.980783 7.265589 4.649473 8.820248 5.389007 12.951850 2.702130 8.658499 3.457430 9.342043 3.912486 9.605327 2.176464 10.750875 3.436210 11.473213 2.170435 10.968980 1.093205 6.656892 5.108333 9.349041 2.521061 11.354551 4.337112 6.817674 5.480618 11.744365 0.000000 C14H8N6O10 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 0 412.1839999999998 AuxInfo=1/0/N:27,28,21,22,23,24,25,26,17,18,19,20,29,30,11,12,15,16,13,14,1,2,7,9,8,10,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,24.1,25.1,26.1,27.1,28.1,29.1,30.1/rA:38O1O1O1O1O1O1O1O1O1O1NNNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;;s3s5;s4s6;s7s9;s8s10;s11;s12;s13s17;s14s18;s17;s18;s19;s20;s15s23;s16s24;s21s25;s22s26;s1s11;s2s12s29;s21;s22;s23;s24;s11;s12;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3714706 0.0593697 0.0542975 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= 19306 NPrTT= 103032 LenC2= 14165 LenP2D= 43803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.26D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 285 285 285 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1615.74875132793 -1615.80691142043 -0.058160092502 -1610.37211086157 5.434800558858 -1615.76364192922 -5.391531067650 -1615.32844330711 0.435198622107 -1616.80570759737 -1.477264290259 -1616.79261130181 0.013096295566 -1616.69965236403 0.092958937780 -1616.83244502925 -0.132792665221 -1616.84102947517 -0.008584445927 -1616.84121210587 -0.000182630697 -1616.84125065201 -0.000038546138 -1616.84126351875 -0.000012866740 -1616.84126553353 -0.000002014778 -1616.84127229753 -0.000006764008 -1616.84122003661 0.000052260920 -1616.84121523693 0.000004799682 -1616.84120416164 0.000011075296 -1616.84122276853 -0.000018606889 -1616.84123126616 -0.000008497639 -1616.84123230806 -0.000001041900 -1616.84123232805 -0.000000019982 -1616.84123233203 -0.000000003981 -1616.84123233240 -0.000000000371 -1616.84123233238 0.000000000023 -1616.84123233242 -0.000000000042 -1616.84123233 26 1.610200929342e+03 -9.260520267307e+03 3.294950195338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322498 IEndB= 322498 NGot= 402653184 MDV= 402447499 LenX= 402447499 LenY= 402347202 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652484 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= 610000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.43D+03 1.97D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.32D+03 7.37D+00. 114 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 3.16D+00 1.99D-01. 114 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 4.40D-03 6.29D-03. 114 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.93D-06 1.20D-04. 41 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.42D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 7.15D-14 2.31D-08. 2 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 2.90D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 616 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.379 0.010 267.653 37.360 -0.012 129.855 868.197 0.023 808.540 103.472 -0.071 282.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6566.600S 2017-06-14T17:16:07.000+02:00 -18.85078 -18.85075 -18.85036 -18.85035 -18.82960 -18.82959 -18.82941 -18.82940 -18.81212 -18.81211 -14.26261 -14.26259 -14.24115 -14.24114 -14.10677 -14.10671 -10.07569 -10.07562 -10.04568 -10.04566 -10.03331 -10.03331 -10.01737 -10.01737 -9.99053 -9.99052 -9.98506 -9.98506 -9.97453 -9.97452 -1.15976 -1.15970 -1.13990 -1.13989 -1.03676 -1.01274 -1.00441 -1.00370 -0.98525 -0.98524 -0.94273 -0.93251 -0.87051 -0.86606 -0.80841 -0.80599 -0.78000 -0.77111 -0.72479 -0.70274 -0.70266 -0.69273 -0.65136 -0.63805 -0.62573 -0.59199 -0.58898 -0.58783 -0.55640 -0.54240 -0.53959 -0.52792 -0.52537 -0.51842 -0.51799 -0.51216 -0.51079 -0.50544 -0.50468 -0.49888 -0.49886 -0.47770 -0.47752 -0.46273 -0.45842 -0.45559 -0.45390 -0.45309 -0.44306 -0.43495 -0.43283 -0.42216 -0.41444 -0.40325 -0.39208 -0.39151 -0.38972 -0.34781 -0.34458 -0.31916 -0.31591 -0.31319 -0.30989 -0.30948 -0.30943 -0.29620 -0.29529 -0.29527 -0.29182 -0.28510 -0.28478 -0.28464 -0.27602 -0.27535 -0.26733 -0.26731 -0.25858 -0.18807 -0.18698 -0.17175 -0.16850 -0.13136 -0.10201 -0.09842 -0.09003 -0.06933 -0.04470 -0.00445 -0.00091 0.02603 0.03468 0.03817 0.04144 0.04245 0.05915 0.06619 0.09042 0.09488 0.09565 0.10941 0.10975 0.11055 0.11651 0.11862 0.12041 0.12467 0.12527 0.13601 0.14615 0.15541 0.16726 0.16945 0.17299 0.17697 0.18459 0.19954 0.20293 0.20392 0.20405 0.21221 0.21355 0.23366 0.23911 0.24277 0.24840 0.25172 0.25742 0.26253 0.26748 0.27029 0.27056 0.27749 0.28234 0.28750 0.29167 0.30161 0.30254 0.30771 0.31530 0.31612 0.32005 0.33015 0.33285 0.33374 0.33999 0.34210 0.34722 0.35067 0.36102 0.36181 0.37370 0.38472 0.39475 0.40920 0.41520 0.42269 0.43232 0.43430 0.43727 0.44618 0.45077 0.45771 0.46310 0.46431 0.48837 0.49548 0.49592 0.50220 0.50457 0.51029 0.51399 0.52758 0.53313 0.53404 0.54006 0.54297 0.55331 0.55851 0.56229 0.56590 0.57759 0.58029 0.58445 0.60780 0.61444 0.63032 0.63543 0.63771 0.64225 0.64622 0.64775 0.64898 0.65719 0.66581 0.67473 0.68345 0.70200 0.71157 0.71494 0.72615 0.72800 0.74952 0.75447 0.77196 0.77440 0.80047 0.80099 0.81596 0.82204 0.83568 0.84436 0.85198 0.87641 0.87676 0.87751 0.88971 0.90862 0.92401 0.92796 0.93901 0.94279 0.96171 0.97903 1.01657 1.02528 1.04048 1.05326 1.06322 1.06330 1.09251 1.10114 1.10149 1.17850 1.21740 1.22692 1.23917 1.26847 1.27146 1.30263 1.32235 1.34567 1.34853 1.38286 1.39809 1.43054 1.43267 1.52271 1.52423 1.54043 1.55603 1.63198 1.67288 1.70070 1.70601 1.74887 1.75140 22.18208 22.21454 22.34145 22.48484 22.49771 22.51441 22.51976 22.52172 22.58341 22.58629 22.64123 22.64497 22.70362 22.70370 31.28834 31.29028 31.31910 31.32022 31.44643 31.45672 41.40323 41.40938 41.42005 41.42070 41.46891 41.49528 41.50581 41.50890 41.53699 41.53740 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 O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H -0.175697 -0.175674 -0.154489 -0.154525 -0.241727 -0.241644 -0.188523 -0.188524 -0.186816 -0.186813 -0.460819 -0.460799 0.035787 0.035744 0.021444 0.021441 0.402618 0.402673 0.221125 0.221089 -0.267810 -0.267861 -0.492276 -0.492274 0.455571 0.455577 -0.395236 -0.395239 0.085822 0.085863 0.328693 0.328679 0.340439 0.340461 0.369947 0.369888 0.301941 0.301942 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 25 26 27 28 29 30 O O O O O O O O O O N N N N N N C C C C C C C C C C C C C C -0.175697 -0.175674 -0.154489 -0.154525 -0.241727 -0.241644 -0.188523 -0.188524 -0.186816 -0.186813 -0.090872 -0.090911 0.035787 0.035744 0.021444 0.021441 0.402618 0.402673 0.221125 0.221089 0.060883 0.060818 -0.151837 -0.151813 0.455571 0.455577 -0.093294 -0.093297 0.085822 0.085863 0.00000 -2.64213841e-04 1.06952502e+00 -3.50074103e-04 4.54378794e+02 1.04324276e-02 2.67652512e+02 3.73598129e+01 -1.21052808e-02 1.29854687e+02 -7.1208 -2.4401 -1.9623 -0.0004 0.0005 0.0006 12.8720 15.3582 18.7835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8659 15.3559 18.7817 49.9250 51.1134 55.2420 63.8232 66.7335 75.6351 92.0549 100.8740 116.0282 149.1908 160.1026 160.4908 164.4720 174.2443 185.8441 247.9528 264.3387 287.8630 319.3008 323.5695 331.6886 332.6210 356.8958 371.8815 372.6591 405.6406 411.0796 436.3024 436.3745 491.2967 497.3092 519.2868 526.8703 545.0937 580.0079 597.5217 636.1495 640.5425 655.0743 655.1915 670.6180 684.8904 711.5998 712.0554 737.0580 737.4424 754.1083 757.0320 762.9010 772.1585 810.4594 845.2226 874.6184 880.2016 882.2709 883.1928 890.2523 918.5267 957.9673 965.4565 965.7858 1019.6104 1019.6955 1049.6450 1053.4197 1096.3186 1103.0560 1104.1377 1144.1783 1144.8067 1161.6996 1166.9740 1196.0519 1208.7573 1214.7636 1241.0829 1243.3391 1296.4025 1301.5525 1335.5738 1352.8524 1360.1212 1364.3581 1388.4008 1391.6710 1428.0000 1428.4558 1479.1905 1481.4852 1521.5423 1539.0785 1585.0939 1591.5639 1613.0706 1616.5847 1622.3599 1638.4261 3172.2524 3174.5338 3182.0807 3182.1123 3188.5278 3188.5881 3200.1269 3200.2173 12.9085 11.0839 12.8307 12.6343 12.8905 13.1814 9.7001 13.5423 8.8192 12.6221 12.8172 11.6721 8.4590 5.9912 5.6295 11.3645 9.5344 9.8337 13.1173 10.1916 9.6626 8.5156 9.9229 10.3335 9.5148 10.1338 12.1435 13.3028 9.0128 7.9659 3.9947 4.0685 11.0727 10.6389 4.5344 3.8903 5.7093 5.9771 7.8668 8.2608 7.9299 8.1559 8.0142 10.7650 11.5431 6.7921 6.9714 4.9424 5.5771 10.5660 12.3168 10.8839 7.6398 7.3754 6.7055 7.6859 8.0410 1.3144 1.4250 1.2281 7.2597 1.1239 1.4234 1.4026 1.3320 1.3325 2.5256 2.2356 3.9346 3.3385 3.9546 1.4551 1.4299 7.1601 11.0122 5.6204 8.3493 8.5585 1.6993 1.6308 2.0729 2.0696 5.4611 7.3014 5.7651 5.8293 10.7885 9.9424 6.3382 6.0694 3.3526 3.4824 2.2036 2.7679 5.9917 5.5956 5.0924 6.3608 8.6638 3.8007 1.0811 1.0809 1.0909 1.0909 1.0921 1.0921 1.0966 1.0966 0.0013 0.0015 0.0027 0.0186 0.0198 0.0237 0.0233 0.0355 0.0297 0.0630 0.0768 0.0926 0.1109 0.0905 0.0854 0.1811 0.1706 0.2001 0.4752 0.4196 0.4718 0.5115 0.6121 0.6698 0.6202 0.7605 0.9895 1.0885 0.8738 0.7931 0.4480 0.4565 1.5747 1.5502 0.7204 0.6363 0.9995 1.1847 1.6548 1.9696 1.9170 2.0621 2.0270 2.8524 3.1902 2.0264 2.0826 1.5819 1.7870 3.5402 4.1589 3.7322 2.6838 2.8543 2.8224 3.4640 3.6705 0.6028 0.6549 0.5735 3.6087 0.6077 0.7817 0.7708 0.8159 0.8163 1.6395 1.4617 2.7863 2.3933 2.8405 1.1224 1.1042 5.6932 8.8358 4.7372 7.1875 7.4410 1.5421 1.4853 2.0526 2.0656 5.7394 7.8733 6.2837 6.3933 12.2530 11.3453 7.6151 7.2968 4.3220 4.5032 3.0057 3.8629 8.8698 8.3511 7.8069 9.7940 13.4354 6.0113 6.4102 6.4182 6.5084 6.5085 6.5420 6.5422 6.6163 6.6167 0.0479 0.1602 0.0211 0.0746 2.4926 3.5045 0.5299 0.6758 6.4734 1.2158 7.9683 0.5044 1.1853 3.6695 0.7811 4.3083 2.7468 3.3264 2.4919 1.7757 11.9947 2.4581 0.7769 2.2749 1.6133 2.2106 8.3629 0.5538 0.0012 21.6214 0.2090 1.4674 13.2261 2.2384 13.8353 2.5928 13.0855 0.6970 4.1860 3.3902 6.2334 6.1560 24.5853 5.1822 48.7520 2.4958 12.9210 1.8493 0.1202 8.9814 6.4536 6.7566 78.7744 1.1324 54.3373 1.8168 20.8738 14.8285 13.1479 203.1774 4.7774 18.0376 40.2709 14.3655 0.0477 1.0885 23.4997 4.7646 105.1478 189.9969 2.1395 20.7199 64.1510 141.0632 575.4815 9.9138 678.3206 54.3117 47.8733 19.0348 48.2551 6.5703 701.4719 365.6750 52.2935 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