Gaussian 09 GINC-KIMIK2022 CBGUSER 000234566 EM64L-G09RevD.01 18-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 188.1411999999999 0 1 AuxInfo=1/0/N:12,14,11,15,6,7,9,8,4,5,10,13,2,3,1/CRV:2.3,3.3,4.3,11.3,12.3,15.1/rA:31O1NNCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s10;s2;s1s3;s11;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30785.inp" -scrdir="/scratch/" chk=000234566.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234566 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 13 7 8 12 9 10 13 6 7 9 16 6 8 10 17 18 19 20 21 22 23 24 25 11 14 26 27 28 29 15 15 30 31 1.2207 1.4985 1.4986 1.4931 1.4959 1.3827 1.4612 1.5354 1.5464 1.5395 1.1184 1.5356 1.5476 1.5188 1.1185 1.1046 1.1062 1.1113 1.1129 1.1136 1.1107 1.1185 1.1163 1.3854 1.4185 1.0836 1.1027 1.0995 1.1027 1.4415 1.3656 1.092 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 18 2 2 2 4 4 20 2 2 2 5 5 22 3 3 3 4 4 24 3 3 5 10 10 14 2 2 2 27 27 28 1 1 3 11 11 15 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 12 12 10 13 13 7 9 16 9 16 16 8 10 17 10 17 17 5 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 5 11 11 14 26 26 27 28 29 28 29 29 3 15 15 15 30 30 14 31 31 111.8942 110.304 110.1954 123.0194 115.1172 121.8215 109.7826 110.0704 109.5357 112.3646 107.5297 107.4695 110.1218 110.3883 109.4387 109.6524 108.3908 108.8086 107.3751 110.998 110.8745 110.7078 110.7895 106.1422 111.121 113.071 107.0765 109.0922 109.5335 106.7968 110.429 107.1837 113.4095 109.4114 109.0895 107.1964 115.007 107.4263 107.1424 110.4959 110.2565 106.0701 119.8243 120.0561 120.115 120.2035 120.476 119.3169 108.884 115.2351 108.9145 108.4326 106.5502 108.4809 116.1416 128.3631 115.4898 120.7359 118.6059 120.6582 121.6763 115.5599 122.7622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 10 10 10 13 13 13 9 9 13 13 9 9 10 10 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 8 8 17 17 3 3 5 5 10 10 26 26 1 1 3 3 11 11 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 4 20 21 4 20 21 5 22 23 5 22 23 27 28 29 27 28 29 4 24 25 4 24 25 5 11 5 11 1 15 1 15 5 18 19 5 18 19 5 18 19 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 4 18 19 4 18 19 4 18 19 2 22 23 2 22 23 2 22 23 3 11 3 11 3 11 14 26 14 26 15 30 15 30 14 31 14 31 13 31 13 31 55.509 -67.561 175.0887 178.561 55.491 -61.8594 -55.4718 -174.5766 67.3176 -178.5853 62.3099 -55.7959 60.1045 -61.945 175.9188 -175.8576 62.0928 -60.0434 -1.5774 -125.0376 121.357 176.1047 52.6445 -60.9609 -1.7395 179.0353 -179.2695 1.5054 2.1905 -178.5939 179.9032 -0.8812 60.4319 -60.6969 -178.4129 -63.7569 175.1144 57.3983 178.2887 57.16 -60.556 -58.3109 67.0167 -176.4144 64.5329 -170.1395 -53.5706 -177.4076 -52.0799 64.4889 34.6301 156.4434 -86.6233 -88.0516 33.7617 150.695 153.8533 -84.3334 32.6 -61.0091 60.302 177.7822 60.208 -178.4809 -61.0007 179.938 -58.7509 58.7293 58.8483 176.592 -66.4294 -62.8075 54.9362 171.9148 178.5392 -63.7171 53.2615 -28.2343 150.9904 93.2615 -87.5138 -148.3439 30.8808 -1.4559 179.237 179.3212 0.0141 0.8298 -179.2425 -179.8551 0.0727 179.3456 -1.114 0.2438 179.7842 -0.2318 -179.7388 179.842 0.335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7145 LenP2D= 24592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.03D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00460 0.00731 0.00765 0.01034 0.01114 0.01180 0.01241 0.01653 0.01720 0.01987 0.02072 0.02130 0.02261 0.02995 0.03493 0.04095 0.04294 0.04372 0.04658 0.04757 0.04943 0.05097 0.05322 0.05488 0.05574 0.06284 0.06738 0.06842 0.07192 0.07260 0.07316 0.08213 0.08632 0.08763 0.09027 0.09843 0.10001 0.10599 0.15215 0.15537 0.15726 0.16000 0.16000 0.16011 0.16118 0.16353 0.17015 0.17717 0.22051 0.22722 0.23093 0.24237 0.25642 0.26208 0.26715 0.26911 0.27301 0.28178 0.28741 0.30255 0.31405 0.31491 0.31723 0.31744 0.31833 0.31895 0.32164 0.32271 0.32409 0.32509 0.32903 0.33039 0.33201 0.33385 0.33406 0.33521 0.34601 0.35087 0.35430 0.35821 0.38539 0.41712 0.44194 0.46891 0.52249 0.79082 RFO step: Lambda=-1.11649325D-06. 1 2 0.00090158 0.00000048 0.00000227 0.00000224 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.41264 2.79141 2.78864 2.78392 2.82433 2.61822 2.74552 2.91946 2.92523 2.91613 2.09187 2.91924 2.94285 2.87516 2.08866 2.09116 2.08975 2.12428 2.09050 2.08913 2.12429 2.08699 2.09036 2.63680 2.69838 2.06592 2.08724 2.11607 2.08720 2.73847 2.62598 2.07125 2.06581 1.95733 1.97924 1.97637 2.15840 1.97573 2.14900 1.90693 1.92187 1.92085 1.96974 1.87429 1.86910 1.90499 1.93175 1.93171 1.93504 1.87811 1.88158 1.86170 1.92552 1.93933 1.92019 1.93645 1.88118 1.93811 1.95018 1.89200 1.89154 1.91817 1.87272 1.93418 1.89556 1.95529 1.91849 1.88151 1.87796 2.00788 1.86574 1.85991 1.94113 1.93352 1.84652 2.07574 2.09114 2.11623 2.09255 2.07465 2.11599 1.91255 1.97870 1.91466 1.88464 1.88482 1.88596 2.07687 2.19794 2.00837 2.10278 2.08782 2.09258 2.12233 2.02658 2.13425 0.98826 -1.12597 3.09710 -3.02923 1.13972 -0.92040 -0.98562 -3.09470 1.11657 3.03040 0.92131 -1.15060 0.97633 -1.13043 3.04279 -3.05081 1.12561 -0.98435 -0.06418 -2.22870 2.08608 3.08909 0.92457 -1.04384 0.02813 -3.12717 -3.12628 0.00161 0.00375 -3.13890 -3.12624 0.01430 1.06645 -1.01869 -3.10408 -1.10619 3.09185 1.00646 3.12040 1.03526 -1.05013 -1.03498 1.11337 -3.12831 1.10937 -3.02547 -0.98396 -3.11798 -0.96964 1.07187 0.61306 2.73725 -1.49747 -1.52294 0.60125 2.64971 2.70137 -1.45763 0.59084 -1.06475 1.02385 3.10395 1.06956 -3.12503 -1.04493 -3.12860 -1.04001 1.04010 1.03359 3.12905 -1.11191 -1.09873 0.99673 3.03895 3.13074 -1.05699 0.98523 -0.54417 2.61133 1.57247 -1.55521 -2.65912 0.49638 -0.01534 3.12553 3.11223 -0.03009 0.01236 -3.13388 -3.12849 0.00846 3.12328 -0.01124 -0.01716 3.13149 0.00461 3.13870 -3.13233 0.00176 -0.00039 -0.00018 -0.00021 -0.00019 -0.00006 0.00023 -0.00013 -0.00004 0.00001 -0.00001 -0.00005 -0.00003 0.00006 -0.00004 -0.00009 0.00002 0.00006 -0.00005 0.00004 0.00004 -0.00005 -0.00005 -0.00002 -0.00006 0.00024 0.00004 0.00006 -0.00006 0.00007 0.00029 -0.00003 0.00003 0.00004 0.00006 -0.00004 -0.00003 -0.00007 -0.00001 0.00008 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00005 0.00001 0.00012 -0.00006 -0.00006 -0.00003 -0.00005 0.00007 0.00002 -0.00009 0.00007 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00040 0.00008 0.00001 -0.00008 0.00006 0.00019 -0.00019 -0.00011 0.00004 -0.00011 0.00012 -0.00007 0.00001 -0.00012 0.00011 -0.00002 0.00002 -0.00016 0.00012 0.00015 -0.00014 0.00013 0.00012 -0.00011 0.00000 -0.00009 0.00004 -0.00027 0.00004 0.00002 -0.00019 -0.00003 -0.00008 0.00044 0.00010 0.00008 -0.00016 0.00027 -0.00011 0.00008 0.00006 -0.00007 -0.00009 -0.00004 0.00005 0.00003 0.00002 -0.00010 -0.00016 -0.00007 0.00027 0.00012 0.00004 -0.00005 0.00019 -0.00002 -0.00027 0.00005 0.00036 -0.00005 0.00000 -0.00017 -0.00022 0.00002 -0.00005 0.00040 -0.00023 0.00005 -0.00021 0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00015 0.00000 -0.00015 0.00004 0.00015 -0.00019 -0.00001 0.00030 -0.00003 -0.00001 -0.00025 -0.00002 -0.00005 -0.00001 0.00009 -0.00003 -0.00014 0.00017 0.00001 -0.00013 0.00012 -0.00071 -0.00100 -0.00091 -0.00014 -0.00043 -0.00034 0.00061 0.00091 0.00096 0.00002 0.00033 0.00037 -0.00022 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0.00016 0.00044 -0.00009 0.00003 -0.00012 -0.00020 0.00032 -0.00012 -0.00006 0.00008 0.00033 -0.00035 0.00011 -0.00015 0.00020 0.00003 -0.00006 -0.00008 0.00006 -0.00005 0.00004 0.00008 0.00008 0.00010 -0.00024 -0.00007 0.00017 -0.00027 0.00015 -0.00003 0.00005 -0.00016 -0.00016 0.00024 -0.00001 0.00007 0.00003 0.00003 0.00003 -0.00011 0.00022 0.00001 -0.00021 -0.00011 -0.00016 0.00025 0.00007 0.00014 -0.00022 0.00020 -0.00022 0.00014 0.00009 -0.00030 0.00008 0.00046 -0.00028 -0.00018 -0.00012 -0.00024 0.00036 0.00008 -0.00047 0.00040 0.00012 -0.00014 -0.00013 0.00047 0.00022 0.00022 -0.00011 0.00011 0.00003 -0.00041 -0.00019 -0.00026 -0.00022 -0.00032 -0.00037 0.00035 0.00025 0.00020 -0.00122 -0.00155 -0.00127 -0.00099 -0.00132 -0.00104 0.00078 0.00014 0.00053 -0.00011 -0.00034 -0.00029 -0.00011 -0.00007 0.00008 -0.00001 0.00021 -0.00022 -0.00031 -0.00009 -0.00037 -0.00045 -0.00023 0.00010 0.00037 0.00050 0.00017 0.00044 0.00056 0.00027 0.00054 0.00067 0.00091 0.00115 0.00103 0.00087 0.00111 0.00099 0.00104 0.00128 0.00116 -0.00010 -0.00003 -0.00021 -0.00014 -0.00008 -0.00026 0.00008 0.00014 -0.00004 -0.00006 -0.00037 -0.00031 -0.00018 -0.00049 -0.00042 -0.00016 -0.00047 -0.00041 -0.00009 0.00057 -0.00019 0.00047 -0.00029 0.00037 0.00021 0.00020 -0.00046 -0.00046 -0.00012 -0.00043 -0.00011 -0.00043 0.00021 0.00007 0.00016 0.00003 -0.00007 0.00007 0.00025 0.00039 -0.00063 -0.00078 -0.00090 -0.00071 -0.00007 0.00066 -0.00063 -0.00026 0.00009 -0.00016 -0.00010 -0.00015 0.00027 -0.00019 -0.00024 0.00006 0.00019 -0.00022 0.00018 0.00019 -0.00019 -0.00009 -0.00002 -0.00020 0.00058 0.00006 0.00021 -0.00030 0.00021 0.00074 -0.00020 0.00006 0.00008 0.00088 0.00000 0.00009 -0.00027 0.00007 0.00021 -0.00004 0.00000 0.00001 0.00025 -0.00039 0.00016 -0.00012 0.00023 -0.00008 -0.00023 -0.00015 0.00033 0.00007 0.00008 0.00003 0.00027 0.00008 -0.00051 -0.00002 0.00053 -0.00032 0.00015 -0.00019 -0.00017 -0.00014 -0.00021 0.00064 -0.00025 0.00012 -0.00018 0.00004 0.00003 -0.00006 0.00017 0.00002 -0.00024 0.00004 -0.00016 0.00011 0.00011 0.00030 -0.00041 0.00019 0.00007 0.00011 0.00007 -0.00054 0.00006 0.00040 -0.00030 -0.00010 -0.00015 -0.00037 0.00053 0.00009 -0.00061 0.00052 -0.00059 -0.00114 -0.00104 0.00034 -0.00021 -0.00012 0.00050 0.00102 0.00099 -0.00038 0.00014 0.00011 -0.00044 -0.00072 -0.00092 0.00090 0.00062 0.00042 -0.00147 -0.00174 -0.00146 -0.00141 -0.00168 -0.00140 0.00085 0.00022 0.00079 0.00016 -0.00060 -0.00021 -0.00054 -0.00015 0.00011 -0.00030 0.00026 -0.00018 -0.00058 -0.00002 -0.00038 -0.00079 -0.00023 0.00062 0.00138 0.00116 0.00077 0.00152 0.00130 0.00086 0.00161 0.00139 0.00107 0.00128 0.00110 0.00095 0.00115 0.00098 0.00118 0.00139 0.00122 -0.00021 0.00007 -0.00034 -0.00043 -0.00014 -0.00055 0.00008 0.00037 -0.00004 -0.00039 -0.00090 -0.00118 -0.00045 -0.00096 -0.00124 -0.00064 -0.00115 -0.00143 0.00013 0.00077 -0.00002 0.00062 -0.00013 0.00052 -0.00004 0.00024 -0.00068 -0.00041 -0.00008 -0.00034 -0.00036 -0.00062 0.00045 0.00027 0.00003 -0.00015 0.00008 0.00027 0.00034 0.00053 2.41200 2.79063 2.78774 2.78321 2.82425 2.61889 2.74488 2.91921 2.92532 2.91597 2.09176 2.91909 2.94312 2.87497 2.08842 2.09122 2.08995 2.12406 2.09068 2.08932 2.12410 2.08690 2.09035 2.63661 2.69897 2.06599 2.08744 2.11577 2.08741 2.73922 2.62578 2.07131 2.06589 1.95821 1.97924 1.97646 2.15812 1.97579 2.14921 1.90689 1.92187 1.92086 1.96998 1.87390 1.86927 1.90487 1.93198 1.93163 1.93482 1.87797 1.88191 1.86177 1.92560 1.93936 1.92046 1.93653 1.88067 1.93809 1.95071 1.89169 1.89169 1.91798 1.87255 1.93404 1.89535 1.95594 1.91824 1.88163 1.87778 2.00792 1.86576 1.85985 1.94130 1.93354 1.84629 2.07578 2.09098 2.11633 2.09266 2.07495 2.11558 1.91274 1.97877 1.91477 1.88472 1.88428 1.88602 2.07727 2.19764 2.00828 2.10263 2.08744 2.09310 2.12241 2.02597 2.13477 0.98767 -1.12710 3.09605 -3.02890 1.13951 -0.92052 -0.98512 -3.09368 1.11756 3.03002 0.92145 -1.15049 0.97590 -1.13115 3.04187 -3.04991 1.12623 -0.98394 -0.06565 -2.23044 2.08462 3.08768 0.92288 -1.04524 0.02898 -3.12695 -3.12549 0.00177 0.00315 -3.13912 -3.12678 0.01414 1.06655 -1.01900 -3.10382 -1.10637 3.09127 1.00644 3.12002 1.03447 -1.05036 -1.03436 1.11474 -3.12715 1.11014 -3.02395 -0.98266 -3.11712 -0.96803 1.07326 0.61413 2.73853 -1.49636 -1.52199 0.60240 2.65070 2.70255 -1.45624 0.59205 -1.06496 1.02392 3.10361 1.06913 -3.12518 -1.04549 -3.12852 -1.03964 1.04005 1.03320 3.12815 -1.11310 -1.09918 0.99577 3.03771 3.13010 -1.05814 0.98380 -0.54405 2.61210 1.57244 -1.55459 -2.65925 0.49690 -0.01537 3.12577 3.11154 -0.03050 0.01228 -3.13422 -3.12885 0.00784 3.12374 -0.01097 -0.01713 3.13135 0.00469 3.13897 -3.13198 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000057 0.003793 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.229853e-06 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 14 14 15 13 7 8 12 9 10 13 6 7 9 16 6 8 10 17 18 19 20 21 22 23 24 25 11 14 26 27 28 29 15 15 30 31 1.2767 1.4772 1.4757 1.4732 1.4946 1.3855 1.4529 1.5449 1.548 1.5432 1.107 1.5448 1.5573 1.5215 1.1053 1.1066 1.1058 1.1241 1.1062 1.1055 1.1241 1.1044 1.1062 1.3953 1.4279 1.0932 1.1045 1.1198 1.1045 1.4491 1.3896 1.0961 1.0932 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 7 7 8 9 9 10 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 18 2 2 2 4 4 20 2 2 2 5 5 22 3 3 3 4 4 24 3 3 5 10 10 14 2 2 2 27 27 28 1 1 3 11 11 15 13 13 14 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 8 12 12 10 13 13 7 9 16 9 16 16 8 10 17 10 17 17 5 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 4 24 25 24 25 25 5 11 11 14 26 26 27 28 29 28 29 29 3 15 15 15 30 30 14 31 31 112.1468 113.4022 113.2377 123.6669 113.2008 123.1287 109.2593 110.1149 110.0568 112.8576 107.389 107.0917 109.1478 110.6814 110.6787 110.8697 107.6079 107.8068 106.6677 110.3243 111.1155 110.019 110.9504 107.7835 111.0456 111.7371 108.4037 108.3774 109.9033 107.2988 110.8202 108.6078 112.0301 109.9211 107.8027 107.5994 115.043 106.899 106.565 111.2185 110.7826 105.7978 118.931 119.8135 121.2508 119.8941 118.8689 121.2371 109.5813 113.3712 109.7018 107.9821 107.9921 108.0578 118.9959 125.9328 115.0713 120.4807 119.623 119.8958 121.6003 116.1146 122.2838 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 10 10 10 13 13 13 9 9 13 13 9 9 10 10 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 8 8 17 17 3 3 5 5 10 10 26 26 1 1 3 3 11 11 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 4 20 21 4 20 21 5 22 23 5 22 23 27 28 29 27 28 29 4 24 25 4 24 25 5 11 5 11 1 15 1 15 5 18 19 5 18 19 5 18 19 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 4 18 19 4 18 19 4 18 19 2 22 23 2 22 23 2 22 23 3 11 3 11 3 11 14 26 14 26 15 30 15 30 14 31 14 31 13 31 13 56.6232 -64.5132 177.4506 -173.5624 65.3013 -52.735 -56.4717 -177.3135 63.9748 173.6289 52.7872 -65.9246 55.9398 -64.7691 174.3389 -174.7984 64.4928 -56.3993 -3.6773 -127.6953 119.5233 176.9917 52.9737 -59.8076 1.6119 -179.1735 -179.1224 0.0922 0.2148 -179.8458 -179.1203 0.8191 61.103 -58.3669 -177.8508 -63.38 177.1501 57.6662 178.7858 59.3159 -60.168 -59.3 63.7911 -179.2389 63.5624 -173.3465 -56.3766 -178.6472 -55.5561 61.4138 35.1258 156.833 -85.7985 -87.2583 34.4489 151.8174 154.7769 -83.5159 33.8526 -61.0054 58.6622 177.8432 61.2812 -179.0512 -59.8702 -179.2556 -59.5879 59.5931 59.2205 179.2815 -63.7079 -62.9528 57.1082 174.1188 179.3779 -60.5611 56.4495 -31.1788 149.6182 90.0957 -89.1072 -152.3564 28.4406 -0.8786 179.0798 178.3174 -1.7242 0.7082 -179.5579 -179.2493 0.4846 178.951 -0.6441 -0.9835 179.4214 0.2641 179.8341 -179.4691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:12,14,11,15,6,7,9,8,4,5,10,13,2,3,1/CRV:2.3,3.3,4.3,11.3,12.3,15.1/rA:31O1NNCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s10;s2;s1s3;s11;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958435 0.000000 2.279656 3.205801 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4.942123 4.403792 4.930179 1.104499 5.606124 5.710049 5.998920 5.501161 4.751418 5.167734 5.958656 3.822337 3.642716 2.403159 3.153231 4.759392 6.048163 5.095890 1.787043 1.800160 0.000000 4.577034 5.893592 3.892080 6.261448 4.728157 5.887478 6.773224 5.409180 5.383589 3.432080 2.188041 6.785634 3.469319 1.096057 2.156535 7.222968 4.753928 6.808053 5.863334 7.651587 7.285904 4.957440 6.372464 5.771905 5.766322 2.536704 7.268939 7.676052 6.377277 0.000000 2.680074 6.075203 3.429373 5.964772 5.441733 6.145678 6.609797 6.151369 4.623449 3.920970 3.452704 7.010001 2.165559 2.179171 1.093179 6.736137 5.899643 7.225473 6.051742 7.661860 6.790557 6.005806 7.236278 4.700027 4.752639 4.367659 7.138872 8.047457 6.828753 2.519926 0.000000 0.9894222 0.5002680 0.4478543 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7148 LenP2D= 24582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.436836741558 -650.520072994437 -0.083236252879 -650.576049600599 -0.055976606162 -650.197489208830 0.378560391769 -650.706786543746 -0.509297334916 -650.731092494352 -0.024305950606 -650.732935636255 -0.001843141903 -650.733021545734 -0.000085909479 -650.733037178003 -0.000015632269 -650.732925623790 0.000111554213 -650.732925255384 0.000000368406 -650.732926154912 -0.000000899528 -650.732926365915 -0.000000211003 -650.732926418559 -0.000000052643 -650.732926420226 -0.000000001667 -650.732926420425 -0.000000000198 -650.732926420487 -0.000000000062 -650.732926420474 0.000000000013 -650.732926420 18 6.477788039091e+02 -3.605504054182e+03 1.261572141712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83055641e+00 -1.13998038e+00 -6.75670693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 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 -0.023287238 0.071606239 0.018285850 0.016834870 -0.003472561 -0.006370215 0.005846000 -0.011622525 -0.000674627 0.004163360 0.005998875 -0.000982724 -0.000275991 -0.005306041 -0.004881117 0.001362497 0.000535152 -0.006476969 -0.008554650 0.000905420 0.007073647 -0.006994816 0.001016736 0.009735658 -0.007151223 0.008642268 0.003567315 0.003481855 -0.000073994 -0.006169445 -0.002332712 -0.003421986 0.001471985 -0.018716051 0.003720854 0.006161284 0.025203466 -0.048891813 -0.018093067 0.000648288 -0.016484038 -0.001995629 -0.008042535 0.013906294 0.005895728 -0.002729465 -0.004636837 0.004434304 -0.000876729 0.005109273 0.006778914 0.002312768 -0.000599870 0.001516746 -0.001363988 0.000197588 0.000530421 0.004939473 -0.003420173 -0.002403076 0.000265966 -0.002355329 -0.002464974 0.001965342 0.002986060 -0.002573436 0.006207449 0.001148773 -0.002335539 -0.002043791 -0.003940268 -0.007259316 0.001425680 -0.003987922 0.004621713 0.004583776 -0.004960115 -0.003051652 0.000979908 0.002012368 0.000185118 0.008619986 -0.001513710 -0.006544248 0.000022669 -0.002257254 -0.000052796 -0.002824480 -0.001445949 0.000705037 -0.003669683 0.000604486 0.001365109 0.071606239 0.011375107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.741432512889 -650.741509469287 -0.000076956398 -650.741477453206 0.000032016081 -650.741515668038 -0.000038214832 -650.741350137932 0.000165530106 -650.741350301050 -0.000000163119 -650.741350591772 -0.000000290722 -650.741350747187 -0.000000155415 -650.741350786076 -0.000000038889 -650.741350788587 -0.000000002512 -650.741350788901 -0.000000000313 -650.741350788906 -0.000000000006 -650.741350788924 -0.000000000018 -650.741350789 13 6.474837397795e+02 -3.599118546568e+03 1.258511133411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.709099 -14.050299 -13.996590 -9.979963 -9.956915 -9.931995 -9.931527 -9.927143 -9.925363 -9.918923 -9.916919 -9.914628 -9.909151 -9.900071 -9.896654 -0.929352 -0.871497 -0.849080 -0.754042 -0.745027 -0.712984 -0.663469 -0.638834 -0.635015 -0.581409 -0.568829 -0.565534 -0.541710 -0.478592 -0.463829 -0.456280 -0.440792 -0.428473 -0.417404 -0.411686 -0.402272 -0.394016 -0.388267 -0.372117 -0.362494 -0.351731 -0.349802 -0.347074 -0.338738 -0.325937 -0.319005 -0.316152 -0.292115 -0.290881 -0.282542 -0.274209 -0.248814 -0.186514 -0.177438 -0.168745 -0.059316 -0.015961 0.061062 0.078841 0.081649 0.084848 0.093490 0.097309 0.105487 0.115433 0.118354 0.126612 0.129844 0.136749 0.139092 0.144019 0.146980 0.154698 0.166531 0.174401 0.178242 0.187576 0.191619 0.194428 0.195628 0.207026 0.210994 0.217567 0.235311 0.237591 0.241900 0.249011 0.259444 0.270003 0.277946 0.283933 0.289352 0.307422 0.313571 0.316573 0.326802 0.338729 0.347748 0.357940 0.366068 0.370783 0.377729 0.378356 0.386601 0.389813 0.401559 0.412482 0.417643 0.436358 0.440966 0.455813 0.462017 0.469161 0.476899 0.495497 0.498254 0.510899 0.526620 0.541165 0.557941 0.577711 0.586225 0.596875 0.613031 0.627845 0.688315 0.714492 0.723865 0.736563 0.788972 0.798678 0.806541 0.837887 0.847476 0.881076 0.905657 0.906899 0.925030 0.947038 0.953411 0.976325 0.977113 0.990303 1.009044 1.029793 1.037079 1.042560 1.065036 1.080380 1.094722 1.130588 1.139081 1.147123 1.149285 1.171740 1.184904 1.207829 1.238084 1.252180 1.300942 1.347829 1.395193 1.433253 1.493289 1.561406 1.578132 1.737477 22.349455 22.478454 22.510138 22.540218 22.561376 22.588865 22.622199 22.638680 22.658407 22.678524 22.690142 22.756686 31.523642 31.543042 41.599782 29.117766 22.044885 22.049148 15.956928 15.955650 15.957605 15.957968 15.957917 15.956679 15.957600 15.957543 15.955813 15.956866 15.954125 15.954334 2.247982 2.066056 1.833347 1.456867 1.595290 1.545928 1.694243 1.521096 1.484783 1.492764 1.475255 1.540304 1.565829 1.408846 1.222147 1.163708 1.297108 1.010544 1.254408 1.189444 1.345653 1.112488 1.202409 1.352653 1.489399 1.461308 1.131787 1.173248 1.220221 1.336415 1.976980 1.318919 1.455805 1.339248 1.430380 1.505465 1.362284 2.367756 1.701686 1.700987 1.651663 1.779673 1.199810 1.540740 1.356898 1.499839 1.290845 1.329479 1.355874 1.094720 1.073461 1.352201 1.316829 1.442560 1.496431 1.325444 1.577469 1.288643 1.268310 1.531880 1.454753 1.392819 1.235453 1.418881 1.330786 1.611068 1.482178 1.157233 1.780518 1.374239 1.718917 1.510282 1.241484 1.393193 1.660258 1.584797 1.552569 1.774768 1.372977 1.455201 1.898384 2.237902 1.658555 1.852111 1.792951 2.196317 1.842643 1.970868 1.723340 1.925755 1.944726 1.720252 1.893488 1.900071 2.313564 2.085524 2.962395 2.051624 2.073312 1.935622 1.801840 2.124120 2.009134 2.143121 2.166821 2.325695 2.731172 2.100627 2.368228 2.613216 2.271777 2.114243 2.154386 2.184968 2.379806 2.193265 2.663234 2.857512 2.439231 2.948449 2.864208 2.957436 2.741341 2.820439 2.890630 2.921321 3.023702 2.817111 2.864614 2.897635 2.869427 2.729953 2.820045 2.911044 2.923589 2.739435 2.661427 2.705725 2.716373 2.740873 2.766881 2.543250 2.794565 2.750356 3.065720 2.981576 2.954614 2.907209 3.139836 3.929164 4.087223 5.232025 57.406275 57.410032 57.406400 57.405020 57.396208 57.399688 57.404079 57.402353 57.394858 57.393478 57.373337 57.387976 80.073572 80.070948 105.842820 6.474837397795D+02 PT1368.600S 2017-12-18T12:47:58.000+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 O N N 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 -0.254113 -0.072902 -0.236469 -0.111398 -0.261337 -0.518781 -0.439581 -0.402120 -0.380132 0.510731 -0.463266 -0.623971 0.123382 -0.139911 -0.359877 0.216652 0.233608 0.223213 0.237443 0.195694 0.225953 0.233803 0.196115 0.250534 0.246641 0.240369 0.229947 0.198754 0.229825 0.228603 0.242593 0.00000 -9.93200 -9.93153 -9.92714 -9.92536 -9.91892 -9.91692 -9.91463 -9.90915 -9.90007 -9.89665 -0.92935 -0.87150 -0.84908 -0.75404 -0.74503 -0.71298 -0.66347 -0.63883 -0.63501 -0.58141 -0.56883 -0.56553 -0.54171 -0.47859 -0.46383 -0.45628 -0.44079 -0.42847 -0.41740 -0.41169 -0.40227 -0.39402 -0.38827 -0.37212 -0.36249 -0.35173 -0.34980 -0.34707 -0.33874 -0.32594 -0.31901 -0.31615 -0.29211 -0.29088 -0.28254 -0.27421 -0.24881 -0.18651 -0.17744 -0.16874 -0.05932 -0.01596 0.06106 0.07884 0.08165 0.08485 0.09349 0.09731 0.10549 0.11543 0.11835 0.12661 0.12984 0.13675 0.13909 0.14402 0.14698 0.15470 0.16653 0.17440 0.17824 0.18758 0.19162 0.19443 0.19563 0.20703 0.21099 0.21757 0.23531 0.23759 0.24190 0.24901 0.25944 0.27000 0.27795 0.28393 0.28935 0.30742 0.31357 0.31657 0.32680 0.33873 0.34775 0.35794 0.36607 0.37078 0.37773 0.37836 0.38660 0.38981 0.40156 0.41248 0.41764 0.43636 0.44097 0.45581 0.46202 0.46916 0.47690 0.49550 0.49825 0.51090 0.52662 0.54117 0.55794 0.57771 0.58622 0.59688 0.61303 0.62785 0.68831 0.71449 0.72386 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0.18472 0.11828 0.15344 1.17436 0.81415 0.73080 0.64113 0.90274 0.85193 0.86693 0.17612 0.12497 0.11522 1.17431 0.81419 0.73379 0.64877 0.85421 0.81968 0.96394 0.07035 0.10883 0.19970 1.17442 0.81398 0.76650 0.32251 0.91625 0.84383 0.79016 -0.07501 -0.16442 0.11235 1.17426 0.81417 0.74002 0.54704 0.89324 0.92056 0.84350 0.05152 0.20667 0.25381 1.17429 0.81432 0.73537 0.68533 0.88836 0.94667 0.84275 0.17752 0.22583 0.12515 1.17451 0.81403 0.78874 0.23923 0.82643 0.89589 0.77787 0.14069 0.03375 0.18163 1.17444 0.81412 0.75980 0.50057 0.89890 0.93694 0.76039 0.06015 0.04899 0.19417 1.17434 0.81413 0.74887 0.55174 0.91283 0.89893 0.81623 0.18882 -0.00047 0.23880 0.51551 0.26567 0.51546 0.25000 0.51347 0.26448 0.51404 0.24728 0.51089 0.30194 0.51654 0.25569 0.51610 0.25242 0.51010 0.30254 0.50895 0.23241 0.51152 0.23518 0.51529 0.25048 0.51278 0.25944 0.50892 0.30184 0.51278 0.25967 0.51542 0.25640 0.51066 0.24742 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 O N N 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 -0.293271 -0.058155 -0.219325 -0.105622 -0.258975 -0.519014 -0.441832 -0.398356 -0.387760 0.499450 -0.444786 -0.615596 0.127223 -0.148467 -0.344229 0.218819 0.234545 0.222042 0.238682 0.187171 0.227772 0.231482 0.187361 0.258642 0.253297 0.234230 0.227783 0.189239 0.227555 0.228171 0.241921 0.00000 1.82219769e+00 -1.24596427e+00 -6.97161069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6316 -3.1669 -1.7720 5.8839 -89.5892 -89.9379 -88.4001 10.9912 1.5432 -3.1598 -0.2801 -0.6289 0.9090 10.9912 1.5432 -3.1598 -19.0998 -21.2490 1.1916 11.5325 -28.2885 6.3840 1.5011 3.0067 -8.5678 8.9495 -2240.7721 -934.3445 -642.9285 75.9068 -32.8101 69.9759 -7.1142 4.5566 3.9339 -574.4704 -486.7320 -261.6363 -22.5288 15.0987 -4.8784 0 -650.7413508 3.902E-9 1.359E-4 -0.2082703,-0.4675536,0.6758239,8.1716644,1.1473654,-2.3492457 C01 [X(C12H16N2O1)] 1.8221977 -1.2459643 -0.6971611 @ 0.000028479 -0.000386517 -0.000021624 0.000106169 -0.000052984 -0.000183823 -0.000239118 0.000215829 0.000154287 -0.000077695 0.000011412 -0.000031266 -0.000131729 0.000000534 -0.000099580 0.000025049 -0.000011893 0.000174539 0.000068173 -0.000220999 0.000058142 0.000154639 0.000169868 0.000165238 0.000030462 -0.000026885 0.000000428 0.000113020 -0.000306014 -0.000106109 0.000266733 0.000085239 -0.000110188 -0.000002833 0.000013743 -0.000277624 0.000271298 0.000723124 -0.000054671 -0.000265604 0.000118897 0.000153682 -0.000109270 -0.000331678 -0.000003261 0.000029490 -0.000044641 0.000051349 0.000019542 0.000079701 0.000043440 0.000006408 0.000013626 -0.000049189 -0.000008546 0.000018165 -0.000065978 -0.000035745 0.000021355 0.000031470 -0.000001755 0.000008710 0.000044369 -0.000033012 -0.000030969 0.000017268 -0.000057561 -0.000033467 0.000011615 -0.000014368 -0.000000721 -0.000043126 0.000017843 -0.000000909 0.000032786 -0.000038990 -0.000040473 -0.000001337 -0.000010832 0.000003844 0.000071671 -0.000065895 -0.000010211 -0.000008265 -0.000034674 -0.000048658 0.000059181 0.000002287 -0.000036781 -0.000043266 -0.000011965 0.000099751 0.000029842 188.1411999999999 AuxInfo=1/0/N:12,14,11,15,6,7,9,8,4,5,10,13,2,3,1/CRV:2.3,3.3,4.3,11.3,12.3,15.1/rA:31O1NNCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s10;s2;s1s3;s11;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000234566 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:12,14,11,15,6,7,9,8,4,5,10,13,2,3,1/CRV:2.3,3.3,4.3,11.3,12.3,15.1/rA:31O1NNCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s10;s2;s1s3;s11;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30264.inp" -scrdir="/scratch/" chk=000234566-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234566 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 2 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 (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| 0.000712 0.000140 0.007633 0.002116 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.075323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.3823285274 182 424 182 55 55 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 31 31 31 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 0 188.1411999999999 AuxInfo=1/0/N:12,14,11,15,6,7,9,8,4,5,10,13,2,3,1/CRV:2.3,3.3,4.3,11.3,12.3,15.1/rA:31O1NNCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s10;s2;s1s3;s11;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004633 0.000000 2.353532 3.197167 0.000000 4.213068 2.494082 2.562732 0.000000 4.855984 2.497285 2.504798 2.478343 0.000000 4.939300 2.944894 2.837812 1.544913 1.544795 0.000000 4.984402 1.477152 3.375739 1.547966 2.911762 2.522018 0.000000 5.536365 1.475686 3.337196 2.913316 1.557289 2.527787 2.450128 0.000000 2.672931 3.057431 1.494569 1.543151 2.951584 2.531369 2.575517 3.594477 0.000000 3.631425 3.004112 1.385504 2.927261 1.521471 2.522187 3.547310 2.535384 2.539534 0.000000 4.147455 4.031062 2.406017 4.322328 2.542551 3.778292 4.834740 3.365553 3.805212 1.395336 0.000000 6.052757 1.473184 4.507253 3.827759 3.831721 4.345245 2.465945 2.462392 4.366654 4.311943 5.125823 0.000000 1.276711 4.364730 1.452865 3.855620 3.872184 4.256596 4.609195 4.627151 2.460778 2.496132 2.873263 5.492067 0.000000 3.671583 4.982151 2.796144 5.194703 3.851242 4.916266 5.757575 4.601478 4.287579 2.443763 1.427924 5.983127 2.478179 0.000000 2.429289 5.111464 2.448495 5.010310 4.349384 5.098650 5.663671 5.099402 3.777445 2.828297 2.446016 6.133678 1.449139 1.389609 0.000000 4.706483 3.425333 3.435252 1.106971 3.457454 2.187499 2.155411 3.908678 2.147277 3.941242 5.330453 4.612463 4.584563 6.145639 5.844798 0.000000 5.678465 3.428727 3.352314 3.460658 1.105272 2.194057 3.910825 2.165206 3.956054 2.136591 2.645083 4.617515 4.599329 4.053043 4.820412 4.334196 0.000000 6.010907 3.287396 3.917390 2.190639 2.186628 1.106591 2.752191 2.753297 3.497357 3.481816 4.646707 4.496906 5.349939 5.886065 6.165783 2.527420 2.532989 0.000000 4.889156 3.969733 2.992987 2.200133 2.197940 1.105849 3.497731 3.503519 2.772273 2.784800 3.902513 5.405460 4.249656 4.920648 5.055118 2.544449 2.546774 1.787441 0.000000 6.053396 2.162304 4.353139 2.181070 3.363768 2.776393 1.124123 2.780582 3.525975 4.339252 5.606608 2.807467 5.659509 6.663671 6.682373 2.442616 4.180574 2.538838 3.775820 0.000000 4.913496 2.106552 3.792272 2.187673 3.900287 3.488254 1.106246 3.393205 2.799366 4.265389 5.525041 2.650770 4.790872 6.256747 5.953057 2.496633 4.946150 3.773991 4.353104 1.796382 0.000000 5.838815 2.107355 3.731952 3.901568 2.195569 3.492869 3.394567 1.105520 4.313718 2.761707 3.139113 2.649764 4.819450 4.312573 5.001379 4.944920 2.501807 3.772998 4.357874 3.784568 4.202023 0.000000 6.546786 2.164663 4.316727 3.359244 2.181574 2.772800 2.780241 1.124128 4.378142 3.487410 4.291721 2.812610 5.671925 5.609452 6.170398 4.168314 2.450659 2.530186 3.771585 2.639492 3.784665 1.799265 0.000000 2.492528 3.126575 2.100714 2.198770 3.756008 3.468712 2.673067 4.040882 1.104385 3.257571 4.409545 4.173486 2.627304 4.700055 3.997520 2.660476 4.821386 4.334695 3.844266 3.719609 2.462350 4.670181 4.869299 0.000000 2.582787 4.135820 2.097630 2.194605 3.688695 3.006666 3.484377 4.569229 1.106174 3.210134 4.368441 5.451417 2.675572 4.695113 4.030128 2.341720 4.563212 3.952761 2.852200 4.305680 3.638234 5.310486 5.281327 1.763081 0.000000 5.239961 4.413865 3.389062 4.934909 2.734325 4.124874 5.332200 3.431599 4.684270 2.148283 1.093240 5.396825 3.966350 2.203001 3.440223 5.950430 2.420291 4.805081 4.281600 5.951625 6.137428 3.015248 4.176367 5.338535 5.277485 0.000000 5.942990 2.116813 4.784278 4.092197 4.606605 4.937783 2.691778 3.408164 4.455309 4.888075 5.754489 1.104518 5.598905 6.432701 6.361315 4.742569 5.504167 5.163998 5.954874 3.140220 2.398745 3.643903 3.824550 3.996409 5.497466 6.174892 0.000000 7.041275 2.175535 5.368417 4.274123 4.276825 4.646355 2.824324 2.818313 5.110192 5.056504 5.899131 1.119778 6.470745 6.889831 7.129881 4.924801 4.931091 4.525905 5.749210 2.705192 3.094990 3.089831 2.708196 5.009432 6.152810 6.034602 1.799311 0.000000 6.285455 2.118321 4.762418 4.604273 4.100776 4.941842 3.411798 2.693211 4.942123 4.403792 4.930179 1.104499 5.606125 5.710049 5.998921 5.501162 4.751418 5.167735 5.958656 3.822338 3.642716 2.403160 3.153232 4.759392 6.048163 5.095890 1.787042 1.800159 0.000000 4.577033 5.893591 3.892080 6.261447 4.728156 5.887479 6.773224 5.409179 5.383588 3.432080 2.188041 6.785634 3.469319 1.096057 2.156535 7.222969 4.753928 6.808053 5.863333 7.651587 7.285903 4.957439 6.372463 5.771905 5.766321 2.536705 7.268938 7.676051 6.377277 0.000000 2.680074 6.075203 3.429373 5.964772 5.441733 6.145679 6.609797 6.151369 4.623449 3.920970 3.452705 7.010001 2.165559 2.179171 1.093180 6.736138 5.899643 7.225474 6.051743 7.661860 6.790557 6.005806 7.236278 4.700028 4.752639 4.367660 7.138873 8.047456 6.828754 2.519926 0.000000 C12H16N2O 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 0 188.1411999999999 AuxInfo=1/0/N:12,14,11,15,6,7,9,8,4,5,10,13,2,3,1/CRV:2.3,3.3,4.3,11.3,12.3,15.1/rA:31O1NNCCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s10;s2;s1s3;s11;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9894223 0.5002680 0.4478543 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= 7503 NPrTT= 38038 LenC2= 7148 LenP2D= 24582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.446410393715 -650.518041504531 -0.071631110816 -650.561012333223 -0.042970828692 -650.171983897764 0.389028435459 -650.720802035151 -0.548818137387 -650.737899888404 -0.017097853253 -650.741227463730 -0.003327575326 -650.741422405979 -0.000194942249 -650.741444775772 -0.000022369793 -650.741446917163 -0.000002141391 -650.741360851669 0.000086065494 -650.741361133012 -0.000000281343 -650.741361134785 -0.000000001772 -650.741361346329 -0.000000211544 -650.741361380260 -0.000000033931 -650.741361383463 -0.000000003203 -650.741361383565 -0.000000000102 -650.741361383572 -0.000000000007 -650.741361383563 0.000000000009 -650.741361384 19 6.474836689970e+02 -3.599118461523e+03 1.258511102615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 2.95D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.03D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 4.18D-01 5.60D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.94D-04 1.05D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.94D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 4.17D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 9.84D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.125 2.914 148.455 -13.426 6.031 108.253 267.247 -10.388 318.501 -44.892 32.684 183.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.300S 2017-12-18T12:56:19.000+01:00 -18.70910 -14.05029 -13.99659 -9.97996 -9.95692 -9.93199 -9.93153 -9.92715 -9.92536 -9.91892 -9.91692 -9.91463 -9.90915 -9.90008 -9.89665 -0.92935 -0.87150 -0.84908 -0.75404 -0.74503 -0.71299 -0.66347 -0.63883 -0.63501 -0.58141 -0.56883 -0.56553 -0.54171 -0.47859 -0.46383 -0.45628 -0.44079 -0.42847 -0.41740 -0.41169 -0.40227 -0.39402 -0.38827 -0.37212 -0.36250 -0.35173 -0.34980 -0.34707 -0.33874 -0.32594 -0.31901 -0.31615 -0.29211 -0.29088 -0.28254 -0.27421 -0.24882 -0.18651 -0.17744 -0.16875 -0.05932 -0.01596 0.06106 0.07884 0.08165 0.08485 0.09349 0.09731 0.10549 0.11544 0.11835 0.12661 0.12984 0.13675 0.13909 0.14402 0.14698 0.15469 0.16653 0.17440 0.17824 0.18758 0.19162 0.19443 0.19563 0.20703 0.21099 0.21756 0.23531 0.23760 0.24190 0.24901 0.25945 0.27000 0.27796 0.28395 0.28936 0.30742 0.31355 0.31657 0.32680 0.33873 0.34774 0.35794 0.36607 0.37079 0.37773 0.37836 0.38662 0.38981 0.40155 0.41248 0.41763 0.43636 0.44097 0.45580 0.46202 0.46917 0.47690 0.49551 0.49827 0.51088 0.52662 0.54117 0.55794 0.57770 0.58623 0.59688 0.61303 0.62785 0.68830 0.71447 0.72385 0.73657 0.78896 0.79867 0.80654 0.83789 0.84748 0.88107 0.90565 0.90690 0.92502 0.94702 0.95340 0.97632 0.97711 0.99029 1.00904 1.02980 1.03708 1.04256 1.06504 1.08038 1.09471 1.13059 1.13908 1.14712 1.14928 1.17174 1.18491 1.20783 1.23808 1.25218 1.30095 1.34782 1.39519 1.43326 1.49329 1.56140 1.57813 1.73748 22.34945 22.47845 22.51014 22.54022 22.56138 22.58887 22.62220 22.63868 22.65841 22.67852 22.69014 22.75668 31.52364 31.54304 41.59978 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 O N N 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 -0.293278 -0.058186 -0.219284 -0.105518 -0.259029 -0.519027 -0.441951 -0.398356 -0.387700 0.499464 -0.444792 -0.615510 0.127189 -0.148486 -0.344203 0.218786 0.234553 0.222061 0.238671 0.187215 0.227797 0.231495 0.187350 0.258626 0.253256 0.234240 0.227755 0.189233 0.227550 0.228173 0.241909 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 O N N C C C C C C C C C C C C -0.293278 -0.058186 -0.219284 0.113267 -0.024476 -0.058295 -0.026939 0.020489 0.124182 0.499464 -0.210552 0.029028 0.127189 0.079687 -0.102294 0.00000 1.82019902e+00 -1.20849256e+00 -7.64739173e-01 1.60124957e+02 2.91367678e+00 1.48454570e+02 -1.34264689e+01 6.03093496e+00 1.08252586e+02 -17.7414 -0.0007 -0.0004 0.0003 10.9610 26.9574 63.7848 73.6747 131.5018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.4776 73.4695 131.4805 176.5535 209.0630 233.7606 256.5819 283.0463 328.2974 336.8026 345.0682 379.9979 417.1648 444.9963 479.6559 498.9292 516.1249 559.5915 603.4019 641.7159 701.8823 724.5908 732.9847 779.8452 792.4487 814.4059 853.1512 876.2472 891.8638 914.3768 933.6236 963.7351 976.6151 992.2396 1016.6814 1052.1486 1054.3890 1059.1396 1096.0236 1107.4606 1112.5174 1125.9729 1130.4453 1153.7525 1164.2387 1194.1301 1210.9199 1221.9277 1227.6395 1262.3444 1274.8863 1287.9771 1307.0368 1332.3660 1337.2911 1345.1032 1350.2723 1360.6162 1375.5872 1397.0942 1429.9957 1434.0369 1460.1713 1462.0892 1472.6236 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