Gaussian 09 GINC-KIMIK2025 CBGUSER 000205775 EM64L-G09RevD.01 15-Nov-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 272.2160999999998 0 1 AuxInfo=1/0/N:14,18,21,19,20,16,15,13,11,12,10,22,17,8,7,9,6,5,4,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.3,17.3,18.3,20.1/rA:44ONN1CC3C3CCC3C3C3C3C3CC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s7;s5;s5;s6;s6;s9;s9;s10;s13s15;s2;s2;s11;s12;s19s20;s3s17;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14518.inp" -scrdir="/scratch/" chk=000205775.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 000205775 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 4 7 8 17 18 22 5 6 23 9 10 11 12 8 24 25 26 27 13 14 15 28 19 29 20 30 16 31 32 33 34 16 35 36 22 37 38 39 40 41 21 42 21 43 44 1.452 1.4537 1.5 1.5009 1.492 1.155 1.5154 1.516 1.116 1.4083 1.4021 1.4028 1.4007 1.5339 1.1038 1.1049 1.1135 1.1124 1.4049 1.4956 1.3956 1.0924 1.3964 1.0935 1.3979 1.0916 1.396 1.0883 1.0982 1.1051 1.0991 1.3984 1.0875 1.0889 1.4619 1.1176 1.1213 1.1104 1.1011 1.0989 1.3993 1.0885 1.3982 1.0885 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 8 8 17 1 1 1 5 5 6 4 4 9 4 4 11 1 1 1 8 8 24 2 2 2 7 7 26 5 5 13 5 5 15 6 6 19 6 6 20 9 9 16 9 9 9 32 32 33 10 10 16 13 13 15 2 2 2 22 22 37 2 2 2 39 39 40 11 11 21 12 12 21 19 19 20 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 17 18 18 5 6 23 6 23 23 9 10 10 11 12 12 8 24 25 24 25 25 7 26 27 26 27 27 13 14 14 15 28 28 19 29 29 20 30 30 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 22 37 38 37 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 114.069 111.3663 111.1423 109.9601 110.329 104.9728 107.5009 111.2552 111.8037 110.6949 121.6608 118.5872 119.7497 119.121 120.9823 119.8967 103.9158 108.2885 109.7433 111.9419 112.5732 110.1178 108.8579 113.4002 109.3551 109.1976 108.8364 107.1001 119.1635 121.5106 119.3257 120.6955 118.7943 120.5099 119.9659 119.9207 120.108 119.9256 119.4393 120.6347 120.648 119.757 119.5949 112.5724 111.2655 111.4726 106.6953 106.7544 107.7885 119.6426 120.1447 120.2123 120.0965 119.8915 120.0119 109.1288 114.1235 108.4896 109.6888 108.7165 106.5443 109.0291 108.7682 115.1667 107.3266 107.1396 109.1346 120.1314 119.9118 119.9567 120.1791 119.8289 119.9917 119.9002 120.0112 120.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 3 3 22 22 17 17 9 9 -1 -2 180.5773 estimate D2E/DX2|estimate D2E/DX2 179.9272 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 7 7 7 4 4 4 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 1 1 6 6 23 23 1 1 5 5 23 23 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 1 1 1 24 24 24 25 25 25 5 5 14 14 5 5 5 13 13 13 5 5 28 28 6 6 29 29 6 6 30 30 9 9 31 31 10 10 35 35 11 11 42 42 12 12 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 4 4 4 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 5 6 23 8 24 25 7 26 27 7 26 27 22 37 38 22 37 38 39 40 41 39 40 41 9 10 9 10 9 10 11 12 11 12 11 12 13 14 13 14 15 28 15 28 19 29 19 29 20 30 20 30 2 26 27 2 26 27 2 26 27 16 31 16 31 32 33 34 32 33 34 16 35 16 35 21 42 21 42 21 43 21 43 15 36 15 36 13 36 13 36 20 44 20 44 19 44 19 44 74.0318 -166.0164 -48.1187 171.4616 -69.3731 50.858 -160.8256 77.4101 -42.0356 76.1973 -45.5671 -165.0128 72.9276 -50.1686 -168.7712 -163.4209 73.483 -45.1197 -46.7883 -163.5271 73.6415 -170.5704 72.6907 -50.1406 -147.0995 33.4583 96.813 -82.6293 -27.5208 153.0369 162.5223 -17.5127 -78.1439 101.8211 46.8139 -133.2211 179.831 -0.328 -0.7331 179.1079 -179.8132 0.0018 0.7336 -179.4514 -179.8105 1.028 0.2241 -178.9374 179.6764 -0.117 -0.3588 179.8478 -92.1482 32.1374 148.7372 151.2139 -84.5004 32.0994 26.5303 150.8159 -92.5843 0.3022 -179.8075 -179.5424 0.3479 -174.2986 -54.5873 65.7685 5.5422 125.2535 -114.3907 -0.2885 179.9392 179.8997 0.1274 0.0603 -179.8384 179.2202 -0.6785 0.2099 -179.9678 -179.9992 -0.1768 0.141 179.9909 -179.7496 0.1003 -0.1504 179.9998 179.6217 -0.2281 -0.2098 179.9513 179.6889 -0.15 0.0745 179.9133 -179.7476 0.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13628 LenP2D= 42805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.18D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00193 0.00319 0.00389 0.00483 0.00542 0.00794 0.00967 0.01275 0.01454 0.01472 0.01614 0.01873 0.02019 0.02060 0.02082 0.02091 0.02103 0.02104 0.02110 0.02113 0.02119 0.02121 0.02125 0.02133 0.02134 0.02149 0.02203 0.04409 0.05433 0.05731 0.05830 0.06194 0.06267 0.06630 0.06941 0.07052 0.07148 0.07239 0.07332 0.07560 0.08454 0.08622 0.09358 0.11009 0.12786 0.13645 0.15671 0.15835 0.15864 0.15897 0.15988 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16013 0.16041 0.16059 0.16092 0.16176 0.16300 0.17973 0.18384 0.19441 0.20468 0.21958 0.21998 0.22011 0.22095 0.22380 0.22682 0.23986 0.24486 0.24969 0.25343 0.25952 0.27570 0.27962 0.30238 0.31040 0.31279 0.31475 0.31830 0.31885 0.32106 0.32247 0.32366 0.32493 0.33062 0.33166 0.33238 0.33354 0.33551 0.33633 0.33786 0.33889 0.34056 0.34536 0.34588 0.34673 0.34946 0.34987 0.35002 0.35013 0.35057 0.35116 0.36797 0.37364 0.38908 0.39720 0.41545 0.41654 0.41802 0.42912 0.45019 0.45460 0.45672 0.45778 0.45879 0.46068 0.46257 0.49915 1.23704 RFO step: Lambda=-4.50042906D-09. 1 2 0.00049304 0.00000016 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.79808 2.78419 2.80902 2.80039 2.80169 2.25394 2.90051 2.89374 2.09954 2.69506 2.67922 2.67989 2.67365 2.89343 2.09712 2.09942 2.11365 2.09054 2.68388 2.87866 2.66283 2.07118 2.66658 2.07335 2.67338 2.06588 2.66758 2.07272 2.08470 2.09084 2.09123 2.67244 2.07035 2.07082 2.79506 2.11985 2.09149 2.07771 2.08808 2.11513 2.67450 2.07095 2.66976 2.07147 2.07083 1.97242 1.96600 1.99210 1.92760 1.94116 1.87350 1.88154 1.96659 1.90610 1.89241 2.13468 2.05806 2.09030 2.07733 2.12735 2.07846 1.90863 1.90666 1.92240 1.91038 1.91206 1.90363 1.98616 1.95974 1.87508 1.89655 1.86668 1.87399 2.06570 2.13833 2.07916 2.11558 2.06869 2.09892 2.10546 2.08931 2.08829 2.09946 2.07560 2.10812 2.12226 2.07525 2.08567 1.92744 1.96076 1.95585 1.87353 1.87366 1.86819 2.08355 2.09920 2.10042 2.08896 2.09375 2.10047 1.96556 1.97903 1.89086 1.87951 1.88231 1.86158 1.90096 1.91252 1.97115 1.90282 1.88192 1.89331 2.09636 2.09128 2.09554 2.10182 2.08827 2.09309 2.08478 2.09828 2.10012 3.15200 3.13567 1.11816 -3.00642 -0.97098 3.11384 -1.07889 1.01167 -2.79262 1.32691 -0.72967 1.27420 -0.88946 -2.94604 1.10191 -1.03792 -3.10079 -2.93100 1.21235 -0.85052 -0.90897 -2.98911 1.18131 3.13813 1.05798 -1.05478 -2.05390 1.06953 2.12469 -1.03507 0.02058 -3.13918 3.10211 -0.02957 -1.03811 2.11339 1.07383 -2.05786 3.12769 -0.01373 0.00459 -3.13683 -3.12320 0.01929 0.00071 -3.13999 -3.12641 0.03231 0.00556 -3.11891 3.13131 -0.01541 -0.00037 3.13609 -1.38908 0.80836 2.82634 2.80594 -1.27981 0.73817 0.71940 2.91684 -1.34836 -0.00596 3.13885 3.13547 -0.00291 -3.12671 -1.03565 1.06850 0.01505 2.10611 -2.07292 -0.00479 -3.14052 3.13589 0.00016 -0.00522 3.14101 3.11926 -0.01769 -0.00519 3.13767 -3.14155 0.00130 0.00195 -3.14107 3.14031 -0.00271 0.00346 -3.13670 3.13919 -0.00097 -0.00036 -3.13921 3.13659 -0.00226 0.00554 -3.13880 -3.13732 0.00152 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00005 0.00010 0.00010 -0.00017 -0.00015 -0.00018 0.00001 0.00005 0.00007 -0.00003 0.00002 0.00004 0.00020 0.00019 0.00018 0.00022 0.00021 0.00019 -0.00003 -0.00001 -0.00002 -0.00008 -0.00005 -0.00006 0.00013 0.00002 0.00010 -0.00001 0.00007 -0.00004 0.00072 0.00091 0.00071 0.00090 0.00073 0.00092 -0.00002 -0.00005 0.00009 0.00007 0.00005 0.00002 -0.00006 -0.00009 0.00019 0.00016 0.00001 -0.00003 -0.00017 -0.00019 0.00002 0.00000 -0.00022 -0.00024 -0.00023 -0.00024 -0.00026 -0.00026 -0.00018 -0.00021 -0.00020 -0.00006 -0.00003 -0.00003 0.00000 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00006 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00000 2.79808 2.78415 2.80897 2.80033 2.80163 2.25394 2.90050 2.89374 2.09955 2.69505 2.67922 2.67989 2.67366 2.89347 2.09713 2.09943 2.11365 2.09053 2.68388 2.87865 2.66283 2.07118 2.66658 2.07335 2.67338 2.06587 2.66758 2.07272 2.08470 2.09085 2.09123 2.67245 2.07035 2.07082 2.79508 2.11985 2.09149 2.07771 2.08808 2.11513 2.67450 2.07095 2.66976 2.07147 2.07083 1.97242 1.96603 1.99209 1.92761 1.94111 1.87351 1.88153 1.96665 1.90609 1.89241 2.13468 2.05806 2.09030 2.07737 2.12732 2.07845 1.90863 1.90668 1.92244 1.91039 1.91205 1.90358 1.98615 1.95974 1.87506 1.89652 1.86674 1.87398 2.06570 2.13833 2.07916 2.11558 2.06868 2.09892 2.10546 2.08931 2.08829 2.09946 2.07560 2.10811 2.12226 2.07525 2.08567 1.92744 1.96076 1.95585 1.87353 1.87366 1.86819 2.08355 2.09919 2.10043 2.08896 2.09375 2.10048 1.96555 1.97906 1.89086 1.87950 1.88230 1.86158 1.90096 1.91251 1.97117 1.90280 1.88192 1.89332 2.09637 2.09127 2.09554 2.10182 2.08826 2.09310 2.08478 2.09827 2.10013 3.15201 3.13570 1.11821 -3.00631 -0.97088 3.11367 -1.07904 1.01149 -2.79261 1.32696 -0.72960 1.27417 -0.88944 -2.94600 1.10212 -1.03773 -3.10062 -2.93078 1.21256 -0.85033 -0.90900 -2.98912 1.18129 3.13805 1.05793 -1.05484 -2.05377 1.06954 2.12479 -1.03508 0.02065 -3.13922 3.10283 -0.02866 -1.03740 2.11429 1.07456 -2.05693 3.12767 -0.01377 0.00468 -3.13676 -3.12315 0.01931 0.00064 -3.14008 -3.12621 0.03247 0.00557 -3.11894 3.13114 -0.01561 -0.00035 3.13609 -1.38930 0.80812 2.82611 2.80570 -1.28007 0.73792 0.71922 2.91663 -1.34856 -0.00602 3.13882 3.13543 -0.00292 -3.12678 -1.03572 1.06843 0.01496 2.10602 -2.07301 -0.00480 -3.14051 3.13591 0.00020 -0.00527 3.14101 3.11925 -0.01766 -0.00520 3.13766 -3.14154 0.00132 0.00194 -3.14105 3.14027 -0.00272 0.00350 -3.13669 3.13921 -0.00098 -0.00030 -3.13918 3.13660 -0.00229 0.00550 -3.13880 -3.13736 0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002916 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.902721e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 4 7 8 17 18 22 5 6 23 9 10 11 12 8 24 25 26 27 13 14 15 28 19 29 20 30 16 31 32 33 34 16 35 36 22 37 38 39 40 41 21 42 21 43 44 1.4807 1.4733 1.4865 1.4819 1.4826 1.1927 1.5349 1.5313 1.111 1.4262 1.4178 1.4181 1.4148 1.5311 1.1097 1.111 1.1185 1.1063 1.4202 1.5233 1.4091 1.096 1.4111 1.0972 1.4147 1.0932 1.4116 1.0968 1.1032 1.1064 1.1066 1.4142 1.0956 1.0958 1.4791 1.1218 1.1068 1.0995 1.105 1.1193 1.4153 1.0959 1.4128 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 8 8 17 1 1 1 5 5 6 4 4 9 4 4 11 1 1 1 8 8 24 2 2 2 7 7 26 5 5 13 5 5 15 6 6 19 6 6 20 9 9 16 9 9 9 32 32 33 10 10 16 13 13 15 2 2 2 22 22 37 2 2 2 39 39 40 11 11 21 12 12 21 19 19 20 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 17 18 18 5 6 23 6 23 23 9 10 10 11 12 12 8 24 25 24 25 25 7 26 27 26 27 27 13 14 14 15 28 28 19 29 29 20 30 30 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 22 37 38 37 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 113.0112 112.6435 114.139 110.4432 111.2202 107.3435 107.8044 112.6771 109.2117 108.4269 122.3082 117.9183 119.7653 119.0221 121.8884 119.0871 109.3567 109.2436 110.1456 109.4569 109.5529 109.0697 113.7985 112.2848 107.434 108.6644 106.953 107.3716 118.3561 122.517 119.1269 121.2137 118.527 120.2593 120.6341 119.7086 119.6501 120.29 118.9229 120.7864 121.5965 118.9033 119.4999 110.4343 112.3435 112.062 107.3452 107.3528 107.0394 119.3785 120.2752 120.3455 119.6887 119.9631 120.3481 112.6182 113.3899 108.3384 107.6879 107.8485 106.6608 108.917 109.5796 112.9387 109.0234 107.826 108.4789 120.1124 119.8214 120.0656 120.4257 119.6489 119.9254 119.4493 120.2224 120.3281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 3 22 17 9 -1 180.5961 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 4 4 4 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 1 1 6 6 23 23 1 1 5 5 23 23 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 1 1 1 24 24 24 25 25 25 5 5 14 14 5 5 5 13 13 13 5 5 28 28 6 6 29 29 6 6 30 30 9 9 31 31 10 10 35 35 11 11 42 42 12 12 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 4 4 4 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 5 6 23 8 24 25 7 26 27 7 26 27 22 37 38 22 37 38 39 40 41 39 40 41 9 10 9 10 9 10 11 12 11 12 11 12 13 14 13 14 15 28 15 28 19 29 19 29 20 30 20 30 2 26 27 2 26 27 2 26 27 16 31 16 31 32 33 34 32 33 34 16 35 16 35 21 42 21 42 21 43 21 43 15 36 15 36 13 36 13 36 20 44 20 44 19 44 19 64.066 -172.2551 -55.6331 178.41 -61.8156 57.9642 -160.0053 76.0262 -41.8071 73.0061 -50.9624 -168.7956 63.135 -59.4685 -177.6622 -167.9339 69.4626 -48.7312 -52.0801 -171.2635 67.684 179.8013 60.618 -60.4345 -117.6797 61.2795 121.7355 -59.3053 1.1792 -179.8616 177.7379 -1.6944 -59.4794 121.0883 61.5259 -117.9064 179.2035 -0.7865 0.263 -179.7271 -178.9461 1.105 0.0405 -179.9083 -179.1298 1.851 0.3186 -178.7006 179.4109 -0.8832 -0.0211 179.6849 -79.5886 46.3155 161.9372 160.7684 -73.3275 42.2941 41.2186 167.1227 -77.2556 -0.3414 179.8427 179.649 -0.1669 -179.1475 -59.3386 61.2203 0.8625 120.6714 -118.7696 -0.2745 -179.9387 179.6735 0.0093 -0.2992 179.9665 178.7205 -1.0137 -0.2973 179.7751 -179.9977 0.0746 0.1118 -179.9702 179.9267 -0.1554 0.1981 -179.7195 179.8621 -0.0555 -0.0205 -179.8632 179.7131 -0.1296 0.3173 -179.8401 -179.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,18,21,19,20,16,15,13,11,12,10,22,17,8,7,9,6,5,4,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.3,17.3,18.3,20.1/rA:44ONN1CC3C3CCC3C3C3C3C3CC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s7;s5;s5;s6;s6;s9;s9;s10;s13s15;s2;s2;s11;s12;s19s20;s3s17;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.124948 0.000000 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7.772586 5.473178 3.437223 1.096176 2.177773 9.050216 5.371059 6.789975 6.659390 6.193294 7.671219 4.869940 5.010988 2.516538 9.045984 8.674602 7.209824 7.713227 7.152375 8.965083 7.754989 7.978054 4.692729 5.928305 5.189700 4.345893 0.000000 6.102267 8.503298 11.950087 5.470449 6.221610 3.939602 7.552197 8.343873 7.242325 6.270156 3.442809 3.447675 8.143941 7.701759 7.305553 8.182635 9.795583 7.455327 2.182939 2.181809 1.095835 10.955957 5.900587 8.010135 7.849148 8.105356 9.382525 5.736421 4.345912 4.356200 9.009977 8.620774 7.042458 8.080776 7.614542 9.067039 9.932912 10.014526 6.495478 7.860173 7.408648 2.515921 2.512974 0.000000 0.3314012 0.1698822 0.1261407 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13558 LenP2D= 42420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.299055424278 -920.390666910711 -0.091611486433 -920.530566411699 -0.139899500988 -919.931959745861 0.598606665838 -920.563367700371 -0.631407954510 -920.629456417712 -0.066088717342 -920.631019907666 -0.001563489954 -920.631157000076 -0.000137092410 -920.631168693943 -0.000011693867 -920.631129059571 0.000039634372 -920.631129516892 -0.000000457321 -920.631129305205 0.000000211688 -920.631129701791 -0.000000396587 -920.631129722198 -0.000000020407 -920.631129723310 -0.000000001112 -920.631129723496 -0.000000000186 -920.631129723570 -0.000000000074 -920.631129723550 0.000000000020 -920.631129724 18 9.167239690406e+02 -5.560158469057e+03 2.013215499154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20445487e+00 7.41149314e-01 2.81898264e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002235828 0.006378168 0.000635006 -0.002367822 0.014416787 -0.012247457 -0.054058941 -0.066085412 -0.006211119 -0.003890871 0.005920460 0.001991723 -0.001093261 -0.002824534 0.002556281 -0.001940192 -0.007844060 0.005852360 -0.000081206 0.004426845 -0.012804024 -0.010238766 -0.014624842 0.008769739 0.003132750 -0.004736431 0.001613603 -0.004325066 0.008166343 -0.003644849 0.002226886 -0.004176170 0.002952542 -0.007749687 0.002273157 -0.007126655 0.002083142 -0.002747707 0.001151463 0.004073535 -0.000859681 0.012415625 -0.000971620 0.001937532 -0.008296593 0.003603206 -0.007963009 -0.008723688 0.008141323 0.004433168 0.011594603 0.007924346 -0.012190892 0.012423063 0.008506934 -0.001502462 0.005610190 -0.000872038 0.006951049 -0.004387387 0.007159707 0.008094940 0.001224463 0.043999611 0.061570976 0.003808910 0.005044931 -0.000616020 -0.002106432 -0.002621324 -0.004656792 -0.000970259 -0.005524857 -0.001111510 0.001129236 0.000916527 0.000685883 0.000646981 0.000420768 0.002764817 0.004616261 -0.001358969 0.001307603 -0.000402021 0.001073442 0.004323765 0.001641388 -0.001049320 -0.000110549 0.000505167 0.002516796 -0.004073604 0.002527408 0.001620418 -0.003283330 -0.001880473 -0.002244105 -0.005827094 0.001597409 -0.004072276 0.000400574 0.004427881 -0.000734905 0.000838053 -0.005422519 0.001587308 -0.003357136 -0.003300997 0.000658684 -0.000315632 -0.000466667 0.002513860 -0.005692149 -0.006427797 -0.006443626 0.001391378 -0.001076173 -0.002259488 0.002666950 0.002014806 -0.002450400 0.007475847 -0.007639339 0.004127838 -0.000421953 0.003053484 -0.000753402 0.004487134 -0.002353452 0.003534306 0.004109540 0.000728307 0.066085412 0.011171329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.649641849015 -920.649666705863 -0.000024856848 -920.649666629327 0.000000076536 -920.649666818677 -0.000000189350 -920.649666848909 -0.000000030232 -920.649666850984 -0.000000002075 -920.649666851107 -0.000000000124 -920.649666851126 -0.000000000018 -920.649666851070 0.000000000055 -920.649666851 9 9.158013091141e+02 -5.512141162688e+03 1.989758307804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769212 -14.019111 -14.009985 -9.972028 -9.961761 -9.952633 -9.945631 -9.931600 -9.922302 -9.915962 -9.914634 -9.914481 -9.908986 -9.906635 -9.906536 -9.905930 -9.904918 -9.904797 -9.904729 -9.904520 -9.900674 -9.900352 -0.938339 -0.861002 -0.836098 -0.786244 -0.774539 -0.720104 -0.703893 -0.693863 -0.675558 -0.672027 -0.669871 -0.629084 -0.613979 -0.589627 -0.552844 -0.542214 -0.533556 -0.531072 -0.512585 -0.478132 -0.465124 -0.460952 -0.453745 -0.437533 -0.435768 -0.424983 -0.411277 -0.405304 -0.395174 -0.388610 -0.387370 -0.379493 -0.376881 -0.373806 -0.369412 -0.367197 -0.355646 -0.347530 -0.342261 -0.339598 -0.331525 -0.321706 -0.315665 -0.308256 -0.304716 -0.302976 -0.301822 -0.297928 -0.296268 -0.292409 -0.269545 -0.234411 -0.224502 -0.221735 -0.214194 -0.211734 -0.179614 -0.049171 -0.040676 -0.037363 -0.030911 -0.026750 -0.009775 0.056239 0.061989 0.073046 0.081442 0.088594 0.091611 0.095824 0.097637 0.107440 0.108805 0.111590 0.120570 0.125471 0.127924 0.129544 0.133949 0.137973 0.139600 0.141724 0.146394 0.148009 0.155072 0.162703 0.170542 0.174361 0.175570 0.178920 0.182504 0.193463 0.193987 0.199182 0.203709 0.213312 0.218739 0.223959 0.225673 0.236451 0.242254 0.247301 0.255706 0.265877 0.268272 0.274246 0.277320 0.281080 0.283731 0.290878 0.299285 0.306226 0.309501 0.317544 0.322800 0.330229 0.336182 0.340737 0.344344 0.355508 0.357605 0.359893 0.363007 0.365817 0.367414 0.369294 0.372333 0.375511 0.381470 0.387308 0.396888 0.397596 0.405120 0.409143 0.418583 0.420571 0.421966 0.425023 0.431153 0.437755 0.451243 0.458427 0.462882 0.471391 0.477904 0.481654 0.487818 0.490938 0.509200 0.515842 0.523861 0.544029 0.556153 0.562104 0.586154 0.594964 0.600282 0.614867 0.618184 0.622154 0.638083 0.641936 0.648487 0.668499 0.701480 0.706983 0.721056 0.738231 0.744030 0.754845 0.772582 0.812159 0.820053 0.834381 0.847536 0.877233 0.884993 0.894362 0.912839 0.920053 0.927389 0.933790 0.938155 0.944144 0.961609 0.968958 0.979779 1.003825 1.012722 1.022108 1.039581 1.048909 1.068836 1.077095 1.081430 1.092478 1.099433 1.112587 1.127738 1.134310 1.141561 1.163239 1.176491 1.199323 1.208513 1.220088 1.254476 1.256988 1.269656 1.290236 1.306182 1.324382 1.347690 1.371996 1.409532 1.429487 1.500918 1.510807 1.522532 1.845388 22.292872 22.384531 22.434754 22.523043 22.541210 22.558017 22.567477 22.575558 22.580034 22.610644 22.629144 22.639431 22.646677 22.672373 22.681335 22.690104 22.712458 22.782176 22.793996 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85934 0.94026 0.93790 0.94908 1.12997 1.32895 0.19342 0.36982 0.47055 1.15942 0.83089 0.83450 0.74381 0.86740 1.00463 1.12887 0.05012 0.17280 0.30735 1.16045 0.82961 0.95435 0.75118 0.88427 0.98966 0.83277 0.20608 0.18065 0.22683 1.17439 0.81384 0.73294 0.69834 0.75125 0.89038 0.92431 0.03413 0.08150 0.17633 1.17438 0.81386 0.74940 0.44070 0.79311 0.89497 0.90191 0.20949 -0.17070 -0.14938 1.17440 0.81390 0.75350 0.43305 0.89974 0.90120 0.78256 -0.16729 -0.17574 0.18944 1.17441 0.81410 0.74620 0.61374 0.78785 0.83594 0.96322 0.00684 0.11501 0.18762 1.17431 0.81415 0.73071 0.64836 0.89795 0.89360 0.84742 0.09745 0.13638 0.12629 1.17441 0.81390 0.75310 0.43572 0.77067 0.90864 0.89313 0.19055 -0.14537 -0.04905 1.17438 0.81397 0.75373 0.54875 0.75927 0.94088 0.91301 0.21393 0.18275 0.04721 1.17437 0.81403 0.75013 0.55130 0.90448 0.93309 0.77962 0.05847 0.18420 0.24002 1.17438 0.81400 0.75059 0.56938 0.94129 0.90223 0.77142 0.20240 0.05873 0.24749 1.17440 0.81404 0.75319 0.54186 0.77578 0.92315 0.91124 0.24469 0.18722 0.07563 1.17419 0.81426 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0.50887 0.30528 0.51627 0.25909 0.51641 0.26003 0.51603 0.25690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.311672 -0.099794 -0.015837 -0.277409 0.342254 0.395235 -0.244931 -0.366637 0.254302 -0.347881 -0.389717 -0.431899 -0.401188 -0.852621 -0.245667 -0.239894 -0.357667 -0.636249 -0.229219 -0.220259 -0.247340 -0.137437 0.225343 0.212767 0.203387 0.204080 0.227208 0.254357 0.231353 0.271645 0.231366 0.234743 0.232414 0.238379 0.227902 0.227431 0.222216 0.251761 0.283914 0.220140 0.185850 0.224645 0.223561 0.227065 0.00000 1.03252663e+00 6.35154986e-01 -1.57113515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6244 1.6144 -0.3993 3.1070 -151.4777 -119.8195 -128.8190 -21.3194 5.8645 0.9688 -18.1056 13.5525 4.5531 -21.3194 5.8645 0.9688 269.4664 62.1868 -124.9529 50.4671 158.3932 -46.8890 26.7661 6.8576 -34.3559 -16.0362 -8781.3427 -3104.7817 -1198.5050 -659.0756 625.4608 -32.1231 -380.1793 268.1151 -378.3842 -1787.4517 -1432.5627 -756.2435 17.0563 91.0665 -72.3704 0 -920.6496669 5.01E-9 5.756E-6 -13.461082,10.0759869,3.3850951,-15.850471,4.3601475,0.7203155 C01 [X(C19H22N2O1)] 1.0325266 0.635155 -0.1571135 @ -0.000008339 -0.000011222 -0.000005301 -0.000006957 0.000006649 -0.000009299 -0.000004975 -0.000000254 0.000001864 0.000004571 0.000015059 0.000003679 -0.000000065 -0.000007137 -0.000000532 0.000009842 -0.000020447 0.000002031 0.000017636 0.000016528 -0.000000398 -0.000010604 0.000007833 0.000011237 -0.000008849 0.000003271 0.000002151 -0.000001755 -0.000000857 -0.000000402 -0.000003095 -0.000001142 -0.000005194 0.000001586 0.000008027 -0.000002533 0.000001398 -0.000002879 -0.000000018 -0.000001405 -0.000001536 0.000001848 -0.000003639 -0.000003033 -0.000000743 -0.000001371 -0.000001285 -0.000000013 0.000030441 0.000009181 0.000005502 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-0.000003218 -0.000002187 272.2160999999998 AuxInfo=1/0/N:14,18,21,19,20,16,15,13,11,12,10,22,17,8,7,9,6,5,4,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.3,17.3,18.3,20.1/rA:44ONN1CC3C3CCC3C3C3C3C3CC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s7;s5;s5;s6;s6;s9;s9;s10;s13s15;s2;s2;s11;s12;s19s20;s3s17;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000205775 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:14,18,21,19,20,16,15,13,11,12,10,22,17,8,7,9,6,5,4,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.3,17.3,18.3,20.1/rA:44ONN1CC3C3CCC3C3C3C3C3CC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s7;s5;s5;s6;s6;s9;s9;s10;s13s15;s2;s2;s11;s12;s19s20;s3s17;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15546.inp" -scrdir="/scratch/" chk=000205775-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 000205775 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000046 0.102635 0.026021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.353182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.9318680707 264 616 264 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,18,21,19,20,16,15,13,11,12,10,22,17,8,7,9,6,5,4,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.3,17.3,18.3,20.1/rA:44ONN1CC3C3CCC3C3C3C3C3CC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s7;s5;s5;s6;s6;s9;s9;s10;s13s15;s2;s2;s11;s12;s19s20;s3s17;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155854 0.000000 6.125792 3.523815 0.000000 1.480680 4.472733 7.285718 0.000000 2.488670 5.413396 7.754685 1.534884 0.000000 2.426747 5.332982 8.482229 1.531302 2.552071 0.000000 1.473331 2.528002 4.870338 2.463470 3.002090 3.770860 0.000000 2.451630 1.486471 3.801771 3.798944 4.392959 4.866145 1.531136 0.000000 3.595843 6.156719 8.040823 2.594171 1.426162 3.684914 3.669091 5.139520 0.000000 3.048118 5.947452 8.256259 2.530564 1.417782 3.088308 3.664379 4.765553 2.460014 0.000000 3.757293 6.658621 9.731848 2.542260 3.108335 1.418138 4.980013 6.199942 3.894665 3.666897 0.000000 2.728627 5.187075 8.566806 2.575978 3.666796 1.414835 4.195751 4.901725 4.950077 3.849645 2.442066 0.000000 4.750899 7.239339 8.787104 3.875564 2.444395 4.841287 4.714607 6.064116 1.420248 2.804635 4.926040 6.047972 0.000000 4.088257 6.218286 7.942739 3.065455 2.586522 4.181817 3.964927 5.464650 1.523319 3.875859 4.267124 5.510759 2.538453 0.000000 4.360238 7.062284 8.980947 3.844210 2.462999 4.416963 4.715842 5.754312 2.856235 1.409112 4.760621 5.198613 2.443383 4.378882 0.000000 5.069316 7.646228 9.232123 4.371213 2.837698 5.147645 5.164451 6.340609 2.471963 2.437366 5.300304 6.162541 1.411621 3.851478 1.414197 0.000000 4.561584 1.481903 2.671769 5.923556 6.769326 6.771515 3.819563 2.470177 7.471878 7.192389 8.118116 6.514625 8.458905 7.538209 8.212095 8.799898 0.000000 3.096793 1.482589 4.890402 4.357689 5.568866 4.798084 3.167437 2.492024 6.521631 6.055960 6.120257 4.339234 7.710748 6.625762 7.322305 8.068278 2.434927 0.000000 4.880847 7.650206 10.888842 3.848788 4.434959 2.457979 6.213909 7.305928 5.249887 4.753661 1.411094 2.825068 6.172581 5.625775 5.769062 6.408467 9.073556 6.898990 0.000000 4.141895 6.413203 9.864610 3.871289 4.841796 2.454014 5.606596 6.243775 6.074138 4.893118 2.817840 1.414691 7.099366 6.620319 6.132314 7.135935 7.675205 5.384752 2.442348 0.000000 5.040095 7.549268 10.953668 4.374655 5.160986 2.843768 6.481578 7.329900 6.206482 5.283451 2.449103 2.453893 7.160716 6.675605 6.390166 7.251423 8.882883 6.588790 1.415285 1.412775 0.000000 5.314341 2.463665 1.192733 6.573148 7.203839 7.645442 4.222408 2.988914 7.671260 7.680272 8.943313 7.598969 8.533085 7.642958 8.538601 8.938050 1.479083 3.755164 10.025928 8.850669 9.989577 0.000000 2.105426 4.519847 7.183247 1.111028 2.170839 2.157505 2.660992 4.065502 2.667402 3.445941 2.830179 3.264331 4.080099 2.532944 4.631142 4.882373 5.985960 4.481613 4.156502 4.465198 4.828107 6.535203 0.000000 2.116603 3.447497 5.176711 2.729937 2.647480 4.149374 1.109750 2.169771 3.118583 3.163404 5.233260 4.744642 3.919738 3.655054 3.963884 4.290776 4.561517 4.212345 6.533080 6.149510 6.927367 4.722716 3.038439 0.000000 2.128948 2.658500 4.768751 2.713912 3.387257 4.060291 1.110966 2.171917 3.739997 4.359698 5.121598 4.642675 4.902399 3.588530 5.390394 5.620012 3.957398 3.358940 6.392267 6.018010 6.778089 4.213852 2.431095 1.808704 0.000000 2.583116 2.172921 4.465911 4.008868 4.508527 4.869226 2.165996 1.118495 5.457576 4.553120 6.252386 4.689065 6.274477 6.042535 5.513652 6.308667 2.900710 2.733620 7.254046 5.960057 7.134696 3.607497 4.539876 2.585239 3.081153 0.000000 3.366609 2.102091 3.032974 4.574232 4.914831 5.787832 2.134480 1.106266 5.439819 5.265284 7.067968 5.939678 6.203331 5.724256 6.053334 6.486285 2.556795 3.409220 8.244530 7.302188 8.351591 2.494606 4.763598 2.349452 2.584560 1.792685 0.000000 2.881241 5.734463 8.296015 2.688873 2.166929 2.878588 3.767687 4.628923 3.444215 1.096020 3.659047 3.239643 3.900564 4.750469 2.177925 3.434835 6.939521 5.649844 4.549401 4.215345 4.789741 7.600494 3.764866 3.485784 4.606540 4.205167 5.267500 0.000000 4.155675 7.072161 9.908083 2.732447 2.927063 2.181080 5.155125 6.526761 3.314951 3.684451 1.097171 3.437081 4.280314 3.545659 4.584082 4.835337 8.548625 6.721735 2.174115 3.914852 3.440731 9.224360 2.779950 5.258283 5.171146 6.694509 7.281463 3.986687 0.000000 2.310476 4.347719 7.751278 2.773870 3.902975 2.166325 3.698373 4.108853 5.242711 4.001439 3.428629 1.093214 6.334910 5.833658 5.364890 6.397530 5.589021 3.458798 3.918234 2.186241 3.448008 6.737357 3.508451 4.346161 4.275445 3.789265 5.178761 3.282097 4.334513 0.000000 5.662204 7.961039 9.222905 4.762777 3.436908 5.759190 5.474168 6.824412 2.173936 3.901468 5.726268 7.027237 1.096835 2.717228 3.435154 2.172689 9.144152 8.524914 6.961069 8.064920 8.043965 9.084679 4.776334 4.663860 5.504736 7.138120 6.854714 4.997398 4.946637 7.338903 0.000000 5.139836 7.113194 8.486927 4.151298 3.486711 5.232332 4.875567 6.326805 2.170467 4.630302 5.184027 6.583540 2.608048 1.103177 4.852689 4.019064 8.364387 7.628934 6.491737 7.657301 7.625090 8.319720 3.628002 4.435778 4.457402 6.935318 6.447113 5.599921 4.340870 6.924014 2.317437 0.000000 4.280517 6.529122 8.563755 3.053650 2.930097 3.840357 4.442869 5.952602 2.196851 4.265010 3.662238 5.210128 3.290327 1.106428 4.920607 4.525402 7.919727 6.719807 4.934299 6.172603 6.065043 8.167870 2.348886 4.358074 3.999328 6.520311 6.364861 5.023255 2.855405 5.692466 3.499120 1.780158 0.000000 3.751444 5.390482 6.945944 3.064526 2.937825 4.373763 3.327228 4.745606 2.193512 4.265786 4.735657 5.569753 3.276312 1.106629 4.911087 4.510386 6.653535 5.929681 6.117285 6.785828 7.024186 6.678772 2.371208 3.145465 2.735709 5.473532 4.936888 5.029176 4.195646 5.718871 3.480608 1.780406 1.779433 0.000000 5.063742 7.665322 9.545009 4.708173 3.453904 5.106251 5.469290 6.323164 3.951806 2.177732 5.461613 5.680598 3.439306 5.474436 1.095581 2.183065 8.728076 7.883094 6.305215 6.491712 6.781440 9.088539 5.590036 4.725144 6.256602 5.910493 6.607433 2.513752 5.400010 5.792597 4.343542 5.925824 5.997555 5.987650 0.000000 6.128819 8.606166 9.962591 5.467012 3.933486 6.207925 6.149257 7.254026 3.459486 3.434445 6.286226 7.197117 2.176852 4.715143 2.183298 1.095828 9.695413 9.089018 7.324409 8.117280 8.181915 9.748813 5.959220 5.209139 6.606868 7.189349 7.302836 4.347193 5.778119 7.430492 2.499039 4.683132 5.414697 5.396473 2.521370 0.000000 4.880147 2.185012 3.192897 6.329483 7.097266 7.080134 4.280102 2.784710 7.921272 7.307298 8.475959 6.669085 8.823660 8.178375 8.278086 8.992623 1.121773 2.822190 9.365628 7.770529 9.058189 2.110520 6.570164 4.919951 4.665146 2.777672 2.875429 6.930790 8.984721 5.655705 9.577537 9.028037 8.592239 7.371343 8.661896 9.850020 0.000000 5.215430 2.110222 3.188775 6.519295 7.521422 7.239110 4.616351 3.411372 8.230354 8.027001 8.548970 6.896571 9.304834 8.170834 9.122946 9.715897 1.106771 2.573173 9.418772 7.952612 9.157474 2.101456 6.482409 5.468716 4.597378 3.852353 3.604780 7.740683 9.022739 5.990594 9.977860 9.014198 8.443396 7.257577 9.666854 10.646946 1.787522 0.000000 2.331842 2.112783 5.619706 3.417139 4.751124 3.749486 2.788908 2.678656 5.742369 5.326778 5.041073 3.366277 6.995670 5.843384 6.660996 7.397857 3.384097 1.099478 5.827690 4.461367 5.590378 4.560115 3.537095 3.860658 2.951619 2.936130 3.721440 4.948162 5.654201 2.615416 7.828751 6.891216 5.831305 5.252603 7.281237 8.454921 3.807232 3.597888 0.000000 4.034217 2.125324 5.106436 5.151569 6.458762 5.495525 4.072474 3.430882 7.338738 7.051133 6.724560 5.007657 8.588673 7.267637 8.343175 9.040279 2.685631 1.104966 7.416367 5.907599 7.062957 3.984060 5.105458 5.149938 4.031183 3.784279 4.218957 6.666039 7.328905 4.215956 9.353364 8.251643 7.268444 6.515162 8.939702 10.075784 3.210477 2.345414 1.794936 0.000000 3.477525 2.178155 5.344764 4.818096 5.944309 5.080125 3.731569 2.867924 7.041870 6.184217 6.444886 4.364602 8.147437 7.347805 7.422336 8.323079 2.741220 1.119277 7.101846 5.288248 6.609592 4.170789 5.160162 4.661415 4.181474 2.659899 3.779378 5.605135 7.156925 3.344454 9.038262 8.372436 7.465373 6.738411 7.840395 9.314244 2.666266 2.929856 1.793066 1.804918 0.000000 5.868663 8.663725 11.845917 4.716640 5.130992 3.447998 7.142256 8.307666 5.742316 5.464425 2.174914 3.920953 6.550017 6.030765 6.319755 6.817669 10.103051 7.940025 1.095902 3.437509 2.181312 11.016431 4.909445 7.398762 7.252383 8.292548 9.213916 5.377139 2.498915 5.014096 7.231545 6.773957 5.243723 6.642926 6.847743 7.652767 10.428858 10.438167 6.857758 8.420693 8.179742 0.000000 4.752767 6.642206 10.125515 4.750359 5.749458 3.443785 6.184942 6.589772 7.042626 5.680510 3.914002 2.176514 8.050383 7.619507 6.902863 8.002065 7.772586 5.473178 3.437223 1.096176 2.177772 9.050215 5.371059 6.789974 6.659390 6.193294 7.671220 4.869940 5.010987 2.516537 9.045983 8.674601 7.209823 7.713226 7.152374 8.965083 7.754989 7.978054 4.692729 5.928305 5.189700 4.345893 0.000000 6.102267 8.503297 11.950087 5.470449 6.221610 3.939603 7.552197 8.343873 7.242325 6.270156 3.442809 3.447675 8.143940 7.701759 7.305554 8.182636 9.795582 7.455327 2.182939 2.181808 1.095835 10.955956 5.900587 8.010135 7.849148 8.105356 9.382525 5.736420 4.345912 4.356199 9.009977 8.620774 7.042458 8.080776 7.614542 9.067039 9.932911 10.014525 6.495478 7.860173 7.408648 2.515921 2.512974 0.000000 C19H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,18,21,19,20,16,15,13,11,12,10,22,17,8,7,9,6,5,4,3,2,1/E:(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,16.3,17.3,18.3,20.1/rA:44ONN1CC3C3CCC3C3C3C3C3CC3C3CCC3C3C3C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s2s7;s5;s5;s6;s6;s9;s9;s10;s13s15;s2;s2;s11;s12;s19s20;s3s17;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3314012 0.1698822 0.1261407 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= 15576 NPrTT= 79134 LenC2= 13558 LenP2D= 42420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.337157115172 -920.412185527991 -0.075028412818 -920.520873661288 -0.108688133298 -920.088379627928 0.432494033361 -920.612984645140 -0.524605017212 -920.648409248224 -0.035424603085 -920.649517758000 -0.001108509775 -920.649650532099 -0.000132774099 -920.649678027953 -0.000027495854 -920.649684745879 -0.000006717926 -920.649636394239 0.000048351640 -920.649636693438 -0.000000299199 -920.649636584425 0.000000109013 -920.649636859432 -0.000000275007 -920.649636897429 -0.000000037997 -920.649636898924 -0.000000001495 -920.649636899036 -0.000000000112 -920.649636899001 0.000000000035 -920.649636899 18 9.158015027809e+02 -5.512141315547e+03 1.989758307796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135291. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.98D+02 7.01D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.49D+02 4.12D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.48D-01 8.20D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.04D-04 1.61D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.47D-08 2.81D-05. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.68D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.41D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.223 5.007 246.632 -0.920 13.808 172.713 341.196 4.510 443.948 -6.181 51.814 337.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4708.400S 2017-11-15T16:53:48.000+01:00 -18.76919 -14.01911 -14.00998 -9.97203 -9.96176 -9.95263 -9.94562 -9.93160 -9.92230 -9.91598 -9.91462 -9.91448 -9.90898 -9.90663 -9.90653 -9.90594 -9.90493 -9.90479 -9.90474 -9.90453 -9.90068 -9.90037 -0.93833 -0.86100 -0.83610 -0.78624 -0.77454 -0.72011 -0.70389 -0.69386 -0.67556 -0.67203 -0.66987 -0.62908 -0.61398 -0.58963 -0.55285 -0.54222 -0.53356 -0.53107 -0.51258 -0.47813 -0.46512 -0.46095 -0.45374 -0.43753 -0.43577 -0.42498 -0.41128 -0.40530 -0.39517 -0.38861 -0.38737 -0.37949 -0.37688 -0.37381 -0.36942 -0.36720 -0.35564 -0.34753 -0.34226 -0.33960 -0.33152 -0.32171 -0.31566 -0.30826 -0.30472 -0.30298 -0.30182 -0.29793 -0.29627 -0.29241 -0.26954 -0.23441 -0.22451 -0.22174 -0.21420 -0.21173 -0.17962 -0.04917 -0.04068 -0.03737 -0.03092 -0.02674 -0.00977 0.05624 0.06198 0.07304 0.08144 0.08860 0.09161 0.09583 0.09766 0.10744 0.10881 0.11159 0.12057 0.12548 0.12793 0.12954 0.13395 0.13797 0.13960 0.14172 0.14640 0.14801 0.15507 0.16270 0.17052 0.17436 0.17556 0.17892 0.18251 0.19346 0.19399 0.19920 0.20372 0.21329 0.21873 0.22395 0.22567 0.23644 0.24225 0.24729 0.25570 0.26588 0.26828 0.27425 0.27731 0.28106 0.28373 0.29090 0.29928 0.30625 0.30954 0.31754 0.32281 0.33022 0.33619 0.34072 0.34434 0.35550 0.35761 0.35990 0.36300 0.36581 0.36742 0.36930 0.37236 0.37551 0.38149 0.38730 0.39690 0.39761 0.40512 0.40917 0.41858 0.42058 0.42196 0.42502 0.43117 0.43774 0.45120 0.45843 0.46289 0.47138 0.47789 0.48165 0.48781 0.49093 0.50919 0.51582 0.52386 0.54403 0.55616 0.56211 0.58616 0.59495 0.60030 0.61486 0.61817 0.62215 0.63808 0.64194 0.64852 0.66841 0.70148 0.70698 0.72105 0.73824 0.74406 0.75484 0.77259 0.81216 0.82009 0.83438 0.84753 0.87722 0.88501 0.89436 0.91284 0.92005 0.92738 0.93378 0.93817 0.94415 0.96161 0.96894 0.97978 1.00382 1.01272 1.02210 1.03958 1.04889 1.06883 1.07709 1.08144 1.09245 1.09943 1.11260 1.12774 1.13432 1.14157 1.16323 1.17650 1.19932 1.20851 1.22008 1.25447 1.25699 1.26966 1.29023 1.30618 1.32437 1.34770 1.37201 1.40954 1.42947 1.50096 1.51080 1.52253 1.84540 22.29287 22.38453 22.43475 22.52305 22.54121 22.55801 22.56748 22.57556 22.58004 22.61064 22.62914 22.63943 22.64667 22.67238 22.68134 22.69010 22.71246 22.78217 22.79400 31.48170 31.51265 41.57310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.311693 -0.099812 -0.015825 -0.277640 0.342417 0.395151 -0.244770 -0.366420 0.254326 -0.347856 -0.389686 -0.431902 -0.401155 -0.852654 -0.245731 -0.239935 -0.357764 -0.636226 -0.229164 -0.220228 -0.247329 -0.137447 0.225393 0.212731 0.203345 0.204028 0.227144 0.254286 0.231362 0.271625 0.231370 0.234762 0.232432 0.238385 0.227908 0.227445 0.222205 0.251783 0.283912 0.220125 0.185849 0.224633 0.223555 0.227064 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 O N N C C C C C C C C C C C C C C C C C C C -0.311693 -0.099812 -0.015825 -0.052247 0.342417 0.395151 0.171306 0.064752 0.254326 -0.093570 -0.158324 -0.160277 -0.169785 -0.147074 -0.017823 -0.012490 0.116224 0.053660 -0.004531 0.003328 -0.020265 -0.137447 0.00000 -1.00524934e+00 -6.48377813e-01 -2.52230436e-01 2.20222940e+02 5.00677476e+00 2.46632094e+02 -9.19656459e-01 1.38080143e+01 1.72712686e+02 -7.7311 -2.6081 0.0001 0.0004 0.0005 2.2606 13.5603 22.8682 24.7932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4812 22.7741 24.7064 26.8662 33.4179 55.4608 77.9304 87.1818 109.6193 136.9897 153.1892 161.0315 202.5425 209.1808 220.5693 240.2058 248.7492 260.7243 267.4341 319.4376 342.3988 358.1664 375.0231 401.6802 405.3635 424.8018 450.1048 470.6148 505.4418 528.0540 558.8738 569.9209 611.5875 618.1327 640.0700 703.1370 733.4367 738.2344 755.0212 767.8655 786.5156 825.9212 847.9449 856.2412 871.0375 880.1719 918.7147 931.4131 954.2934 958.6951 972.2462 980.8051 986.7984 987.4166 990.0641 992.3574 998.0139 1025.0104 1028.6553 1044.3308 1047.7298 1053.4264 1080.5349 1095.2941 1103.0133 1121.7344 1145.1689 1170.6477 1175.3145 1178.2271 1184.6563 1191.5373 1197.3151 1221.0240 1225.5316 1261.8755 1266.8491 1290.5099 1302.6926 1308.3609 1323.8507 1352.3949 1373.2971 1381.1996 1383.6420 1387.9549 1403.3759 1431.8423 1433.7361 1434.9523 1451.5609 1453.0479 1466.9943 1471.9076 1475.0587 1477.2825 1481.5218 1485.8350 1492.5843 1586.9243 1592.7492 1612.7388 1614.5750 2201.5565 2837.4989 2865.8606 2883.3809 2947.0217 2956.6152 2974.0013 3007.1822 3023.3924 3031.8308 3034.6512 3048.4679 3082.2297 3116.1299 3118.4667 3119.1756 3125.8330 3129.0543 3139.7616 3142.6381 3157.8936 3161.6817 3174.6397 3.8598 3.4765 5.5261 3.8062 6.0455 4.9630 5.3093 3.7202 3.5428 3.7199 2.7062 1.1938 3.9957 4.0256 1.5109 4.1535 1.5998 3.5768 3.8738 4.2643 2.3818 2.4283 4.2535 2.8465 3.2437 3.4250 3.2064 3.3420 3.9338 4.6393 4.8411 3.3258 5.0919 5.6798 5.2873 2.1095 1.9503 2.1700 3.5391 1.5877 3.7277 3.3946 3.2955 1.2553 2.4665 1.5573 3.5114 1.5054 1.7682 1.8265 2.5004 1.3765 2.4330 1.6039 5.3443 1.3793 1.3259 2.9380 2.5636 1.5894 2.1531 1.7948 1.6210 2.3602 2.1902 1.4008 2.5274 1.0630 1.0970 1.6829 1.2029 1.4237 2.0350 1.2285 2.6560 1.5979 1.7182 1.3951 1.2405 1.3479 1.2693 1.4037 1.5741 3.0264 4.1630 1.7001 1.2431 1.1389 2.0566 2.1609 1.0813 1.0802 1.0814 1.0774 1.5344 1.0674 2.1801 1.6003 1.0532 6.3891 6.3053 6.1444 6.1212 12.4784 1.0703 1.0579 1.0686 1.0560 1.0807 1.0388 1.1066 1.0849 1.0827 1.0831 1.0974 1.0977 1.0863 1.0863 1.0976 1.0874 1.0880 1.0935 1.0940 1.0984 1.1008 1.0957 0.0004 0.0011 0.0020 0.0016 0.0040 0.0090 0.0190 0.0167 0.0251 0.0411 0.0374 0.0182 0.0966 0.1038 0.0433 0.1412 0.0583 0.1433 0.1632 0.2564 0.1645 0.1835 0.3525 0.2706 0.3140 0.3641 0.3827 0.4361 0.5921 0.7622 0.8909 0.6365 1.1221 1.2786 1.2762 0.6145 0.6181 0.6968 1.1887 0.5516 1.3586 1.3643 1.3961 0.5422 1.1026 0.7108 1.7462 0.7695 0.9487 0.9891 1.3926 0.7802 1.3959 0.9214 3.0865 0.8003 0.7781 1.8187 1.5982 1.0213 1.3926 1.1735 1.1151 1.6682 1.5700 1.0385 1.9529 0.8583 0.8928 1.3764 0.9946 1.1910 1.7188 1.0792 2.3504 1.4991 1.6247 1.3689 1.2403 1.3594 1.3106 1.5127 1.7491 3.4017 4.6957 1.9296 1.4424 1.3757 2.4908 2.6215 1.3424 1.3437 1.3711 1.3752 1.9670 1.3725 2.8193 2.0815 1.3824 9.4798 9.4243 9.4159 9.4016 35.6343 5.0771 5.1194 5.2345 5.4038 5.5660 5.4134 5.8960 5.8426 5.8637 5.8765 6.0089 6.1442 6.2148 6.2244 6.2920 6.2598 6.2766 6.3512 6.3657 6.4539 6.4830 6.5062 0.1829 1.3874 2.1609 0.0567 1.7818 0.1568 2.7799 4.4672 1.8462 0.1149 1.0751 1.0444 7.3770 1.2868 3.8736 1.3474 5.6457 0.3094 5.6545 4.8122 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