Gaussian 09 GINC-KIMIK2133 CBGUSER 000086615 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:12,10,19,17,18,11,15,16,13,8,4,5,6,7,14,9,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,19.1/rA:41O1NNCCCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s8;s10;s11;s13;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6137.inp" -scrdir="/scratch/" chk=000086615.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086615 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 16 14 14 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 9 4 5 8 6 7 9 6 20 21 7 22 23 24 25 26 27 11 28 29 10 12 30 31 13 32 33 34 35 14 36 15 16 17 37 18 38 19 39 19 40 41 1.2336 1.4702 1.4703 1.4623 1.4621 1.4658 1.3941 1.5283 1.0955 1.0984 1.5298 1.0983 1.0965 1.095 1.097 1.0971 1.0915 1.5001 1.0974 1.0982 1.5079 1.5093 1.0948 1.0949 1.3425 1.0864 1.0949 1.0955 1.0955 1.4724 1.0878 1.3861 1.386 1.3949 1.0854 1.3949 1.0867 1.3947 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 20 2 2 2 7 7 22 3 3 3 4 4 24 3 3 3 5 5 26 2 2 2 11 11 28 1 1 3 9 9 9 12 12 30 8 8 13 10 10 10 33 33 34 11 11 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 7 9 9 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 11 28 29 28 29 29 3 10 10 12 30 31 30 31 31 13 32 32 33 34 35 34 35 35 14 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 110.4679 110.5641 110.5587 114.5029 119.8822 125.3355 110.747 111.7367 110.6115 106.5466 109.4382 107.6206 110.9922 110.5646 109.9945 109.3589 108.327 107.5107 111.2817 110.634 107.1759 109.7164 110.5942 107.3378 111.1209 106.8979 111.9815 110.3921 109.2353 107.1161 111.5255 109.4439 110.9195 107.1691 110.8707 106.7154 124.1299 119.3099 116.5599 109.9587 109.3612 109.3158 109.459 109.3298 109.4016 123.255 115.2244 121.4848 110.1371 111.5801 111.5795 107.6692 107.6922 108.0158 125.2552 119.0527 115.6898 119.3538 119.3651 121.2811 119.3584 123.1627 117.4645 119.3581 121.5226 119.1193 120.0002 120.0375 119.9615 119.9961 120.014 119.9898 120.0061 120.0046 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 28 28 29 29 1 1 1 3 3 3 9 9 9 30 30 30 31 31 31 8 8 32 32 11 11 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 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 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 11 28 29 11 28 29 4 24 25 4 24 25 5 26 27 5 26 27 1 10 1 10 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 13 32 13 32 13 32 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 14 36 14 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 -58.7104 -177.3229 62.8014 178.581 59.9685 -59.9072 58.5653 -62.9798 178.4338 -178.7229 59.7319 -58.8545 -59.9959 -178.4045 64.1128 177.3484 58.9398 -58.5428 -50.8653 -173.1106 70.1659 134.8865 12.6412 -104.0823 50.5116 -70.0017 172.9767 -135.603 103.8836 -13.1379 -0.0066 -179.7878 -173.5882 6.6306 54.1598 176.9341 -64.8472 175.8734 -61.3523 56.8664 -68.0403 54.7341 172.9527 -53.6153 64.8112 -177.6556 68.6334 -172.9401 -55.4069 -174.4729 -56.0464 61.4868 120.3853 -61.7667 -119.8529 57.9951 -3.7509 174.0971 -1.2528 118.9641 -121.2825 178.5395 -61.2436 58.5098 -179.7476 60.7352 -60.202 60.0947 -59.4225 179.6404 -59.7264 -179.2436 59.8192 179.1941 -0.2311 1.477 -177.9481 20.0028 -159.9991 -160.5548 19.4432 -179.9845 1.4302 0.0175 -178.5679 179.9947 0.0775 -0.0073 -179.9245 -0.0181 -179.6857 178.6472 -1.0204 -0.0022 179.9978 179.917 -0.083 0.0089 -179.9171 179.6767 -0.2493 0.0013 179.9273 -179.9987 -0.0726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10362 LenP2D= 32796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00221 0.00521 0.00666 0.00699 0.00730 0.00814 0.01013 0.01306 0.01666 0.01748 0.01903 0.02011 0.02021 0.02155 0.02157 0.02160 0.02162 0.02178 0.02192 0.02215 0.02245 0.02850 0.02890 0.03582 0.04354 0.04559 0.04671 0.04823 0.05041 0.05506 0.05615 0.05744 0.05758 0.05817 0.06137 0.06271 0.06656 0.07906 0.08848 0.08973 0.09066 0.09139 0.09226 0.09443 0.09951 0.10101 0.12677 0.12933 0.13263 0.14593 0.15878 0.15974 0.15998 0.16000 0.16000 0.16001 0.16014 0.16031 0.16061 0.16238 0.16754 0.17935 0.21438 0.21834 0.21957 0.22000 0.22005 0.22094 0.22983 0.23533 0.24861 0.25265 0.26779 0.28128 0.29480 0.31008 0.31897 0.32755 0.33249 0.33615 0.33863 0.33878 0.33936 0.33975 0.34010 0.34056 0.34141 0.34176 0.34187 0.34223 0.34242 0.34276 0.34328 0.34469 0.34723 0.35111 0.35187 0.35246 0.35264 0.35274 0.35328 0.35604 0.36111 0.36341 0.37940 0.38358 0.39168 0.42340 0.43071 0.46432 0.46610 0.47039 0.47929 0.49649 0.57068 0.87187 RFO step: Lambda=-4.48677375D-08. 1 2 3 0.00201577 0.00000251 0.00000000 0.00000132 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 D100 D101 D102 D103 D104 D105 2.40413 2.80801 2.79954 2.80922 2.79683 2.78692 2.63485 2.90747 2.08705 2.11651 2.91862 2.11882 2.09082 2.08223 2.09484 2.09690 2.07920 2.85681 2.09821 2.11697 2.91051 2.90934 2.09483 2.09573 2.57619 2.07666 2.08864 2.08411 2.08360 2.79250 2.08157 2.69324 2.69046 2.66226 2.07053 2.66685 2.07385 2.67709 2.07115 2.67111 2.07070 2.07033 1.93309 1.97101 1.96579 1.98416 2.09369 2.20516 1.92600 1.89559 1.94200 1.91281 1.90503 1.88174 1.92319 1.95249 1.89981 1.89844 1.90433 1.88470 1.92797 1.87692 1.90582 1.94364 1.90514 1.90379 1.92676 1.90827 1.92951 1.89242 1.91482 1.89132 1.95453 1.86260 1.95960 1.90350 1.91585 1.86405 2.11445 2.12098 2.04776 1.95152 1.91030 1.90752 1.91949 1.91733 1.85516 2.16783 2.00061 2.11467 1.92677 1.93438 1.93338 1.89956 1.90118 1.86713 2.22244 2.05166 2.00909 2.15072 2.07319 2.05928 2.10908 2.09220 2.08191 2.11605 2.07790 2.08924 2.10249 2.08970 2.09099 2.09547 2.09218 2.09554 2.08401 2.09879 2.10039 -1.02836 -3.12547 1.08911 3.03155 0.93444 -1.13417 1.02965 -1.08458 3.11730 -3.02739 1.14156 -0.93974 -1.18559 3.01580 0.97911 2.89164 0.80985 -1.22684 -0.93840 -3.06275 1.15692 2.22165 0.09730 -1.96622 0.94056 -1.13988 3.06254 -2.22088 1.98186 -0.09891 -0.02276 3.11798 3.13982 -0.00263 0.96194 3.04639 -1.13379 3.04865 -1.15008 0.95293 -1.17736 0.90710 3.01010 -0.96957 1.12047 -3.10021 1.17664 -3.01651 -0.95401 -3.05447 -0.96444 1.09806 2.26807 -0.88686 -1.95756 1.17069 0.07910 -3.07583 0.04464 2.17600 -2.08206 -3.09609 -0.96474 1.06039 -3.12231 1.05485 -1.01491 1.03479 -1.07123 -3.14100 -1.00126 -3.10728 1.10614 3.10503 -0.03779 -0.02239 3.11798 -0.03442 3.10675 3.10837 -0.03364 3.13703 -0.00787 -0.00415 3.13414 -3.13799 0.00162 0.00321 -3.14037 0.00242 -3.14147 -3.13589 0.00341 -0.00051 3.14083 -3.14011 0.00123 0.00038 3.14022 -3.13891 0.00092 -0.00133 -3.14116 3.14052 0.00068 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 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 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-0.00078 -0.00019 -0.00016 -0.00019 -0.00012 -0.00009 -0.00012 -0.00025 -0.00022 -0.00025 -0.00012 -0.00021 -0.00016 -0.00013 -0.00021 -0.00017 -0.00012 -0.00021 -0.00017 0.00005 -0.00009 0.00018 0.00004 0.00008 -0.00006 0.00039 0.00044 0.00039 0.00047 0.00052 0.00047 0.00033 0.00032 0.00035 0.00035 0.00033 0.00037 0.00027 0.00026 0.00030 -0.00023 0.00009 -0.00008 0.00024 0.00049 0.00056 0.00018 0.00025 0.00003 0.00013 -0.00004 0.00006 -0.00001 -0.00007 0.00006 -0.00001 0.00006 0.00004 -0.00004 -0.00006 -0.00010 -0.00004 -0.00004 0.00003 -0.00010 -0.00002 -0.00008 0.00000 0.00012 0.00004 0.00006 -0.00002 0.00000 0.00006 -0.00004 0.00006 0.00001 0.00000 -0.00004 0.00010 0.00000 -0.00003 0.00009 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00002 0.00008 -0.00002 -0.00007 0.00002 0.00001 -0.00004 0.00001 -0.00003 -0.00003 0.00003 0.00002 -0.00002 0.00009 0.00001 -0.00005 -0.00005 0.00006 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00011 0.00017 -0.00023 0.00015 0.00014 0.00013 0.00001 -0.00003 -0.00007 -0.00009 0.00005 -0.00009 0.00008 -0.00001 -0.00001 0.00003 0.00001 -0.00006 0.00007 -0.00011 -0.00008 0.00003 0.00016 0.00000 -0.00020 0.00009 -0.00003 0.00016 -0.00002 -0.00009 0.00013 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00005 0.00008 0.00014 -0.00014 -0.00006 -0.00011 0.00010 -0.00001 -0.00016 0.00016 -0.00003 0.00016 -0.00001 -0.00018 0.00000 0.00005 0.00008 -0.00003 -0.00005 -0.00005 -0.00001 0.00007 -0.00004 0.00017 -0.00013 -0.00002 0.00008 -0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00038 0.00038 0.00033 0.00014 0.00015 0.00009 -0.00028 -0.00026 -0.00031 -0.00020 -0.00017 -0.00022 -0.00125 -0.00131 -0.00133 -0.00147 -0.00153 -0.00155 -0.00036 -0.00027 -0.00044 -0.00389 -0.00381 -0.00397 0.00060 0.00077 0.00087 0.00441 0.00457 0.00467 0.00153 0.00124 -0.00249 -0.00278 -0.00008 -0.00009 0.00008 -0.00004 -0.00005 0.00012 -0.00007 -0.00008 0.00009 -0.00028 -0.00054 -0.00050 -0.00025 -0.00051 -0.00046 -0.00023 -0.00049 -0.00045 -0.00071 -0.00070 -0.00059 -0.00058 -0.00059 -0.00058 0.00135 0.00142 0.00153 0.00164 0.00171 0.00182 0.00232 0.00246 0.00230 0.00213 0.00227 0.00211 0.00211 0.00225 0.00209 0.00004 0.00039 0.00003 0.00038 0.00267 0.00264 0.00232 0.00229 0.00011 0.00034 0.00014 0.00037 -0.00010 -0.00003 -0.00013 -0.00006 -0.00004 0.00005 -0.00027 -0.00018 0.00001 0.00002 -0.00005 -0.00004 -0.00008 0.00003 -0.00017 -0.00005 0.00009 -0.00002 0.00008 -0.00003 2.40413 2.80807 2.79951 2.80928 2.79684 2.78693 2.63481 2.90757 2.08705 2.11648 2.91871 2.11880 2.09082 2.08222 2.09480 2.09686 2.07918 2.85689 2.09819 2.11690 2.91053 2.90935 2.09479 2.09575 2.57616 2.07663 2.08867 2.08413 2.08357 2.79259 2.08158 2.69319 2.69041 2.66232 2.07052 2.66690 2.07384 2.67710 2.07115 2.67110 2.07069 2.07033 1.93321 1.97090 1.96595 1.98393 2.09384 2.20531 1.92612 1.89560 1.94197 1.91274 1.90495 1.88180 1.92311 1.95257 1.89979 1.89842 1.90436 1.88471 1.92791 1.87699 1.90571 1.94357 1.90516 1.90394 1.92676 1.90807 1.92959 1.89238 1.91498 1.89129 1.95444 1.86273 1.95955 1.90352 1.91588 1.86402 2.11447 2.12101 2.04771 1.95161 1.91044 1.90737 1.91943 1.91722 1.85525 2.16782 2.00045 2.11483 1.92674 1.93454 1.93338 1.89938 1.90118 1.86718 2.22252 2.05163 2.00904 2.15066 2.07318 2.05935 2.10904 2.09237 2.08177 2.11602 2.07798 2.08918 2.10249 2.08972 2.09097 2.09546 2.09219 2.09554 2.08401 2.09878 2.10039 -1.02798 -3.12508 1.08945 3.03169 0.93458 -1.13407 1.02937 -1.08484 3.11700 -3.02759 1.14139 -0.93996 -1.18685 3.01450 0.97778 2.89017 0.80833 -1.22838 -0.93876 -3.06302 1.15648 2.21776 0.09350 -1.97019 0.94117 -1.13911 3.06340 -2.21648 1.98643 -0.09424 -0.02123 3.11922 3.13733 -0.00541 0.96185 3.04630 -1.13372 3.04861 -1.15013 0.95304 -1.17743 0.90702 3.01019 -0.96985 1.11993 -3.10071 1.17639 -3.01702 -0.95447 -3.05470 -0.96493 1.09762 2.26736 -0.88756 -1.95815 1.17011 0.07851 -3.07642 0.04599 2.17742 -2.08052 -3.09446 -0.96303 1.06221 -3.11999 1.05731 -1.01261 1.03692 -1.06896 -3.13889 -0.99914 -3.10503 1.10823 3.10507 -0.03740 -0.02236 3.11836 -0.03175 3.10939 3.11070 -0.03134 3.13714 -0.00753 -0.00401 3.13451 -3.13809 0.00159 0.00308 -3.14043 0.00238 -3.14142 -3.13616 0.00323 -0.00049 3.14086 -3.14016 0.00119 0.00030 3.14025 -3.13908 0.00087 -0.00124 -3.14119 3.14060 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.008974 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.439945e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 9 4 5 8 6 7 9 6 20 21 7 22 23 24 25 26 27 11 28 29 10 12 30 31 13 32 33 34 35 14 36 15 16 17 37 18 38 19 39 19 40 41 1.2722 1.4859 1.4815 1.4866 1.48 1.4748 1.3943 1.5386 1.1044 1.12 1.5445 1.1212 1.1064 1.1019 1.1085 1.1096 1.1003 1.5118 1.1103 1.1203 1.5402 1.5396 1.1085 1.109 1.3633 1.0989 1.1053 1.1029 1.1026 1.4777 1.1015 1.4252 1.4237 1.4088 1.0957 1.4112 1.0974 1.4167 1.096 1.4135 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 6 6 20 2 2 2 7 7 22 3 3 3 4 4 24 3 3 3 5 5 26 2 2 2 11 11 28 1 1 3 9 9 9 12 12 30 8 8 13 10 10 10 33 33 34 11 11 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 8 8 7 9 9 6 20 21 20 21 21 7 22 23 22 23 23 4 24 25 24 25 25 5 26 27 26 27 27 11 28 29 28 29 29 3 10 10 12 30 31 30 31 31 13 32 32 33 34 35 34 35 35 14 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 110.7579 112.9305 112.6312 113.6842 119.9596 126.3466 110.3515 108.6092 111.2686 109.5961 109.1503 107.816 110.1909 111.8696 108.8511 108.7724 109.1103 107.9854 110.4646 107.5397 109.1957 111.3626 109.1564 109.0789 110.395 109.3358 110.5526 108.4276 109.711 108.3644 111.9865 106.7192 112.2771 109.0627 109.7702 106.8021 121.1493 121.5229 117.3278 111.8141 109.4524 109.2927 109.9784 109.8547 106.2927 124.2075 114.6264 121.1616 110.3955 110.8319 110.7747 108.8369 108.9294 106.9789 127.3364 117.5513 115.1123 123.2269 118.785 117.9881 120.8411 119.8742 119.2844 121.2405 119.055 119.7044 120.4638 119.7309 119.8052 120.0613 119.8729 120.0658 119.4048 120.2517 120.3434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 28 28 29 29 1 1 1 3 3 3 9 9 9 30 30 30 31 31 31 8 8 32 32 11 11 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 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 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 7 22 23 7 22 23 11 28 29 11 28 29 4 24 25 4 24 25 5 26 27 5 26 27 1 10 1 10 3 24 25 3 24 25 3 24 25 3 26 27 3 26 27 3 26 27 13 32 13 32 13 32 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 14 36 14 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 -58.9205 -179.0761 62.4016 173.6949 53.5393 -64.9831 58.9945 -62.1419 178.6083 -173.4568 65.4068 -53.843 -67.9295 172.7928 56.0988 165.679 46.4013 -70.2927 -53.7663 -175.4826 66.2864 127.2913 5.575 -112.656 53.8903 -65.3103 175.4705 -127.2473 113.5521 -5.6671 -1.304 178.647 179.8985 -0.1505 55.1149 174.5453 -64.9615 174.675 -65.8945 54.5987 -67.4577 51.9727 172.466 -55.552 64.1982 -177.6292 67.4165 -172.8333 -54.6607 -175.0085 -55.2583 62.9143 129.9509 -50.8136 -112.16 67.0756 4.5322 -176.2322 2.5577 124.6755 -119.2931 -177.3931 -55.2753 60.7561 -178.8949 60.4387 -58.1501 59.2894 -61.377 -179.9658 -57.3678 -178.0342 63.3771 177.9051 -2.1652 -1.2828 178.6468 -1.9722 178.0039 178.0967 -1.9272 179.7386 -0.451 -0.2376 179.5728 -179.7936 0.0928 0.1837 -179.9299 0.1384 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:12,10,19,17,18,11,15,16,13,8,4,5,6,7,14,9,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,19.1/rA:41O1NNCCCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s8;s10;s11;s13;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991358 0.000000 2.322776 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13.746436 4.723332 5.016300 2.500819 4.346158 0.000000 12.155906 8.687801 10.958809 8.613491 10.117869 9.659689 11.040405 7.849794 12.102878 13.432858 6.376637 14.631388 5.430119 3.953252 3.444755 3.441665 2.184267 2.182394 1.095569 7.612901 9.002243 10.528335 10.330076 9.896446 9.426530 10.899207 12.077439 8.331423 8.086883 13.651502 13.436632 6.274570 15.560929 14.785392 14.566289 5.954846 4.341336 4.346089 2.513379 2.515924 0.000000 1.1642059 0.1056352 0.1022673 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= 222 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10203 LenP2D= 32190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.132170626564 -806.140543679513 -0.008373052950 -806.363355056062 -0.222811376549 -805.779506050334 0.583849005728 -806.459730377950 -0.680224327616 -806.507063209155 -0.047332831205 -806.509046682819 -0.001983473664 -806.509100490754 -0.000053807935 -806.509112415953 -0.000011925199 -806.509312130177 -0.000199714224 -806.509311520447 0.000000609731 -806.509312645065 -0.000001124618 -806.509312732436 -0.000000087371 -806.509312780756 -0.000000048321 -806.509312782905 -0.000000002149 -806.509312783003 -0.000000000098 -806.509312782984 0.000000000019 -806.509312783 17 8.035508144163e+02 -4.557317714694e+03 1.606756451284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.63966491e-01 -1.46208182e+00 2.31928382e-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 8 7 7 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 0.012380722 0.051919305 0.003695321 -0.000604765 -0.000362895 -0.009017820 -0.007731835 0.007480832 0.012620253 -0.007446548 0.007708368 -0.010477024 -0.002596248 0.001578210 -0.009973772 0.001491134 0.000201690 -0.002579040 -0.000232901 0.003124694 -0.001911180 0.010029181 -0.003952318 -0.007380424 0.004624958 -0.041145589 -0.006509850 -0.002681760 -0.004097298 0.000278010 -0.009804589 -0.008028876 -0.000050791 -0.014560780 0.003394351 0.004275854 0.011660063 0.005301288 0.005869882 -0.035966100 -0.018345782 0.006753232 0.010281510 0.011202609 -0.022682563 0.014122835 0.004105062 0.013892572 -0.000422691 0.002384696 -0.011082744 0.008511209 0.000624097 0.009117787 0.013633004 0.005943172 -0.002135271 0.007153943 -0.002694969 -0.001103176 -0.001394256 0.002217668 0.013720541 -0.003522473 -0.000156295 0.014261906 0.002656329 -0.005740625 -0.002574974 -0.005574262 0.003411221 0.002976011 0.006828384 0.000624658 -0.008083197 0.003638568 -0.005657188 -0.008545603 -0.005423407 -0.000245168 0.003472350 -0.004320194 -0.007890967 -0.002982604 0.001613796 0.000482221 0.014508192 -0.001790758 -0.008044481 -0.004747027 0.000633708 -0.009117525 0.002564408 0.000985520 0.000846026 -0.007518002 -0.006720503 -0.004328423 0.001401853 0.000537834 0.004317922 -0.002047098 0.001738346 0.003688644 0.002506400 -0.002561825 -0.001768102 0.008174155 -0.007375378 -0.002399854 -0.000790495 -0.003728561 -0.002979817 0.005072931 0.001147972 0.002505560 -0.006058480 0.004962565 0.000777746 0.004495037 0.005828253 0.003116134 -0.001405563 0.051919305 0.009578365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.526716785781 -806.526738644582 -0.000021858801 -806.526737865431 0.000000779150 -806.526738824672 -0.000000959241 -806.526738841468 -0.000000016795 -806.526738848315 -0.000000006847 -806.526738848415 -0.000000000100 -806.526738848459 -0.000000000044 -806.526738848454 0.000000000005 -806.526738848 9 8.023491900940e+02 -4.505282437645e+03 1.581487084866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 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 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 -18.718576 -14.023942 -13.998054 -9.987836 -9.940051 -9.931345 -9.931209 -9.922726 -9.920793 -9.919997 -9.909931 -9.909315 -9.908867 -9.908485 -9.907655 -9.907475 -9.907393 -9.905136 -9.877081 -0.933257 -0.866852 -0.830345 -0.781092 -0.727325 -0.707281 -0.696757 -0.682942 -0.676722 -0.649522 -0.605613 -0.594904 -0.567373 -0.554122 -0.541670 -0.526372 -0.499289 -0.484802 -0.465199 -0.445982 -0.431442 -0.426355 -0.420501 -0.417783 -0.412617 -0.406887 -0.402878 -0.387095 -0.382108 -0.374173 -0.364053 -0.357814 -0.349562 -0.340490 -0.333859 -0.325083 -0.323447 -0.321869 -0.316223 -0.313219 -0.307485 -0.302777 -0.297655 -0.295618 -0.288718 -0.266688 -0.228861 -0.200466 -0.197814 -0.190541 -0.174542 -0.069191 -0.039348 -0.012474 0.010335 0.074283 0.074595 0.084017 0.092513 0.097650 0.100246 0.103315 0.104940 0.107543 0.116651 0.119624 0.126329 0.131174 0.134961 0.138497 0.139084 0.142800 0.155569 0.157398 0.165526 0.169578 0.171288 0.175554 0.184960 0.192252 0.193329 0.197810 0.199057 0.204247 0.209096 0.210917 0.213655 0.216948 0.220470 0.234746 0.242918 0.245374 0.262271 0.269408 0.270351 0.274444 0.282415 0.283861 0.293624 0.297235 0.309554 0.317915 0.319983 0.323139 0.326529 0.330732 0.340998 0.344975 0.347318 0.359951 0.363718 0.365038 0.372352 0.377433 0.382297 0.383975 0.392571 0.398702 0.401056 0.411487 0.414320 0.419353 0.432043 0.433966 0.450129 0.456441 0.464538 0.468160 0.482475 0.489080 0.495478 0.502720 0.516839 0.520813 0.538054 0.555576 0.559200 0.570420 0.578873 0.609249 0.624352 0.635521 0.661530 0.668491 0.680105 0.688757 0.701108 0.720755 0.743701 0.778961 0.800298 0.828865 0.838251 0.855875 0.867873 0.878867 0.886903 0.902797 0.912068 0.922863 0.927532 0.943598 0.952459 0.965580 0.976125 0.976791 0.993787 1.012781 1.031226 1.039827 1.056197 1.064275 1.087657 1.090465 1.102786 1.110191 1.122317 1.135522 1.138748 1.161496 1.171184 1.178163 1.209513 1.211639 1.237451 1.257434 1.289362 1.327806 1.360509 1.377284 1.432000 1.476117 1.486509 1.506662 1.549284 1.687473 22.303190 22.416966 22.476040 22.507664 22.551865 22.555445 22.568009 22.585604 22.603782 22.625393 22.657761 22.661017 22.670188 22.687677 22.748776 22.776176 31.505573 31.530336 41.569273 29.117818 22.046385 22.049243 15.958848 15.957418 15.957646 15.957675 15.957248 15.957447 15.955332 15.954488 15.955654 15.955581 15.956334 15.954883 15.954750 15.955356 15.956923 15.957403 2.390480 1.835660 1.984992 1.490155 1.542776 1.422272 1.538396 1.542547 1.602608 1.649194 1.604547 1.480071 1.507168 1.416464 1.511893 1.445841 1.288578 1.240461 1.034199 1.268895 1.353181 1.109649 1.203346 1.157627 1.428715 1.255286 1.080197 1.291111 1.204501 1.197049 1.233489 1.264076 1.733013 1.291348 0.970939 1.357645 1.289844 1.262589 1.302555 1.241722 1.408566 1.528666 1.368900 1.530694 1.356683 1.082682 1.130691 1.259903 1.961095 2.338339 1.666864 1.371925 1.372776 2.078159 1.492947 1.127772 1.153524 1.641145 1.161893 1.193661 1.231146 1.161985 1.410265 1.386345 1.233080 1.304403 1.290032 1.157127 1.356021 1.149751 1.207135 1.365153 1.315131 1.322105 1.247729 1.213440 1.266687 1.311061 1.445234 1.393486 1.091885 1.217369 1.296323 1.229601 1.338028 1.437833 1.419676 1.560751 1.129992 1.183594 1.343228 1.450201 1.333643 1.537544 1.291088 1.352935 1.627579 1.519036 1.674833 1.525518 1.600639 1.520612 1.518569 1.482955 1.633685 1.634156 1.875026 1.815742 1.769804 1.839802 1.723283 1.647098 1.588152 1.608182 1.698388 1.692586 1.664476 2.024382 1.981984 2.017555 1.775114 1.993693 2.368515 2.267673 1.971312 3.089487 1.884244 1.875635 1.572784 1.923709 1.989407 1.921467 2.183234 3.171189 2.004298 2.202535 1.921301 2.383151 2.354916 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85921 0.97024 0.86613 1.29734 1.03324 1.04811 0.45642 0.24254 0.38767 1.15942 0.83088 0.83248 0.74901 0.89678 0.90166 1.20754 0.06518 0.03782 0.39847 1.15920 0.83110 0.82058 0.68810 0.96913 0.96161 1.14708 0.10176 0.08692 0.36143 1.17432 0.81418 0.73164 0.63138 0.92716 0.80897 0.90049 0.11770 0.05899 0.17896 1.17433 0.81419 0.73221 0.62164 0.82056 0.88932 0.92207 0.04218 0.13650 0.18977 1.17428 0.81419 0.73099 0.64121 0.79447 0.91144 0.94252 0.04495 0.14331 0.19849 1.17429 0.81419 0.73055 0.65369 0.93377 0.78895 0.92271 0.11373 0.07510 0.19011 1.17433 0.81414 0.73212 0.66267 0.82730 0.89828 0.91373 0.05489 0.15876 0.19971 1.17458 0.81420 0.79124 0.24185 0.86909 0.85605 0.74327 0.06316 0.04384 0.14638 1.17426 0.81422 0.72454 0.63980 0.86150 0.89751 0.91668 0.11199 0.17356 0.17699 1.17443 0.81401 0.75274 0.50508 0.88000 0.77328 0.92970 0.04373 0.20626 0.10287 1.17424 0.81436 0.72474 0.69128 0.86960 0.90874 0.92730 0.15731 0.16913 0.23700 1.17442 0.81398 0.75616 0.52353 0.89287 0.78072 0.93082 0.07035 0.22740 0.16992 1.17439 0.81397 0.75996 0.40726 0.88755 0.78833 0.91807 -0.07077 0.15511 -0.32733 1.17438 0.81402 0.75118 0.55957 0.90185 0.78775 0.92290 0.13841 0.22017 0.12653 1.17440 0.81405 0.75303 0.55119 0.89438 0.78398 0.92937 0.10106 0.22635 0.17426 1.17442 0.81411 0.75516 0.52583 0.88902 0.77803 0.93635 0.02227 0.20671 0.13210 1.17441 0.81414 0.75475 0.52920 0.89898 0.77987 0.92618 0.09481 0.21249 0.05131 1.17442 0.81417 0.75600 0.52923 0.90699 0.78299 0.91039 0.15592 0.23022 -0.01681 0.51346 0.25410 0.50961 0.29773 0.50950 0.30987 0.51489 0.27362 0.50490 0.23474 0.51211 0.26748 0.51129 0.26615 0.51693 0.25716 0.51129 0.27675 0.51121 0.29422 0.51075 0.26297 0.51040 0.26665 0.51522 0.24542 0.51116 0.28774 0.50908 0.26061 0.50865 0.25753 0.51567 0.26120 0.51774 0.25660 0.51622 0.25586 0.51612 0.25873 0.51618 0.25727 0.51576 0.25472 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 O N N 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 -0.293426 -0.079238 -0.126915 -0.343796 -0.342769 -0.395853 -0.397093 -0.435917 0.256337 -0.491046 -0.182103 -0.673697 -0.340189 0.493449 -0.396773 -0.402058 -0.233999 -0.236123 -0.243511 0.232442 0.192660 0.180629 0.211495 0.260363 0.220411 0.222561 0.225910 0.211957 0.194569 0.226283 0.222950 0.239353 0.201092 0.230301 0.233817 0.223123 0.225660 0.227924 0.225148 0.226553 0.229521 0.00000 5.43253216e-01 -1.49709351e+00 -2.30434973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3808 -3.8052 -0.5857 4.0902 -114.1897 -121.6499 -108.3672 22.6757 5.1122 -3.0753 0.5459 -6.9143 6.3684 22.6757 5.1122 -3.0753 109.9852 -22.3257 -7.8971 27.1157 -41.8507 -24.7841 38.8304 2.5109 -10.1731 7.5119 -12013.4513 -941.6474 -496.2236 722.2743 217.1475 94.2689 -24.9457 106.9154 -26.0494 -2478.7800 -2051.9848 -248.4763 -66.9962 64.9381 23.1039 0 -806.5267388 4.029E-9 2.136E-5 0.4058721,-5.1406007,4.7347286,16.8588196,3.8007695,-2.2864216 C01 [X(C16H22N2O1)] 0.5432532 -1.4970935 -0.230435 @ 0.000010563 -0.000040451 -0.000012143 0.000005861 -0.000038065 0.000065381 -0.000012398 0.000017783 -0.000050072 0.000011277 -0.000035952 -0.000010680 0.000045065 0.000032295 -0.000027614 -0.000020443 -0.000006996 0.000003990 0.000002572 -0.000008529 0.000021213 -0.000075582 0.000012725 -0.000030768 0.000005090 0.000060959 0.000050649 -0.000008548 -0.000045695 -0.000025355 0.000070971 0.000019111 -0.000000324 0.000019622 0.000009617 0.000000702 -0.000047545 -0.000011622 -0.000004583 0.000063089 0.000026393 -0.000003553 -0.000053037 -0.000020264 0.000023122 -0.000042892 -0.000024388 0.000000962 0.000018077 0.000011130 -0.000015665 0.000020610 0.000012808 0.000002096 0.000003412 0.000000709 0.000002072 -0.000005047 0.000009543 -0.000004491 -0.000004393 0.000000311 0.000001952 -0.000005025 -0.000004923 0.000003718 -0.000004597 -0.000004085 0.000001056 0.000008667 0.000002594 -0.000000768 0.000000283 0.000002852 -0.000001799 0.000004920 0.000004540 -0.000000816 -0.000000880 0.000000362 -0.000009109 0.000010166 -0.000005999 0.000014594 0.000007264 0.000000076 -0.000002387 -0.000001007 0.000010431 0.000004645 0.000002047 0.000007759 0.000008533 -0.000022344 -0.000011275 0.000000351 -0.000011928 -0.000003996 0.000001959 -0.000012566 -0.000005639 -0.000003516 -0.000006432 -0.000004670 -0.000000314 0.000000744 0.000006506 0.000003840 0.000011431 0.000010635 -0.000008091 0.000007947 0.000004315 0.000000660 0.000001776 0.000002189 -0.000000572 0.000001276 0.000002723 0.000000880 0.000001932 0.000004182 0.000000247 236.18399999999986 AuxInfo=1/0/N:12,10,19,17,18,11,15,16,13,8,4,5,6,7,14,9,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,19.1/rA:41O1NNCCCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s8;s10;s11;s13;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000086615 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:12,10,19,17,18,11,15,16,13,8,4,5,6,7,14,9,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,19.1/rA:41O1NNCCCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s8;s10;s11;s13;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8695.inp" -scrdir="/scratch/" chk=000086615-Freq.chk nprocshared=8 mem=31GB #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 000086615 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 16 14 14 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 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 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 (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| 0.000178 0.000040 0.087894 0.026933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.677088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.9193925020 234 544 234 70 70 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 41 41 41 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 0 236.18399999999986 AuxInfo=1/0/N:12,10,19,17,18,11,15,16,13,8,4,5,6,7,14,9,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,19.1/rA:41O1NNCCCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s8;s10;s11;s13;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927377 0.000000 2.323297 2.876321 0.000000 3.984537 1.485936 2.479904 0.000000 4.662080 1.481455 2.479492 2.441950 0.000000 2.798305 2.483020 1.480017 1.538568 2.901590 0.000000 3.707706 2.481840 1.474776 2.900755 1.544466 2.473656 0.000000 6.237427 1.486576 4.302388 2.477741 2.469715 3.826545 3.824417 0.000000 1.272211 4.202682 1.394301 3.607513 3.658810 2.489095 2.560553 5.566557 0.000000 2.457558 5.121099 2.507575 4.849433 4.172320 3.884924 2.980887 6.427389 1.540175 0.000000 7.027943 2.485573 5.232574 3.053039 3.798349 4.383239 4.940409 1.511758 6.525973 7.571016 0.000000 2.799308 6.549305 3.832765 6.088747 5.665578 5.037524 4.507174 7.840676 2.550415 1.539555 8.950879 0.000000 7.784523 3.633566 6.234995 3.848501 4.928922 5.266304 6.113612 2.541880 7.434435 8.553687 1.363260 9.854340 0.000000 8.852286 4.915836 7.412946 5.004269 6.288027 6.291062 7.368692 3.943064 8.607547 9.814637 2.546716 11.087538 1.477729 0.000000 9.305756 5.372318 7.794880 5.541014 6.781562 6.620786 7.703249 4.598237 9.045092 10.272009 3.087632 11.576284 2.554004 1.425201 0.000000 9.704648 6.064030 8.461310 5.991345 7.393658 7.316918 8.520677 5.030527 9.566361 10.799901 3.791565 11.998936 2.497369 1.423733 2.441861 0.000000 10.478302 6.754717 9.080182 6.832988 8.176830 7.839378 9.050351 6.003347 10.299577 11.574210 4.493455 12.843625 3.837496 2.464672 1.408808 2.815988 0.000000 10.837946 7.321140 9.662358 7.207302 8.695198 8.439724 9.759544 6.344796 10.764140 12.048958 5.008072 13.229532 3.805195 2.470361 2.824953 1.411233 2.443594 0.000000 11.198532 7.624550 9.945875 7.579231 9.046296 8.677324 10.001963 6.761984 11.103838 12.410047 5.297543 13.627021 4.334604 2.857687 2.452623 2.447037 1.416656 1.413488 0.000000 4.689355 2.115452 3.430127 1.104421 3.391146 2.174106 3.891975 2.666718 4.508366 5.847945 2.648737 7.023807 3.230537 4.177408 4.660240 5.146829 5.884173 6.281107 6.603322 0.000000 3.896757 2.160976 2.791116 1.120010 2.740786 2.179955 3.333137 2.804113 3.624563 4.795600 3.556119 5.916177 4.094057 5.330442 6.100930 6.116973 7.378498 7.395890 7.957680 1.797524 0.000000 4.613739 2.165489 2.786286 2.747081 1.121232 3.333048 2.181076 2.807771 3.671385 4.062762 4.254058 5.447431 5.180096 6.616441 7.308821 7.569139 8.706023 8.929526 9.440953 3.751834 2.569028 0.000000 5.662403 2.116149 3.426744 3.395871 1.106415 3.893963 2.174493 2.663938 4.575408 4.859013 3.986304 6.378638 5.185240 6.524027 6.941291 7.681145 8.338250 8.967397 9.263492 4.215477 3.749873 1.802059 0.000000 2.285030 3.446122 2.094637 2.194631 3.875609 1.101870 3.396846 4.659466 2.515701 4.049874 5.098250 4.918405 5.785777 6.712732 7.088570 7.601587 8.219469 8.669881 8.953226 2.569277 2.481670 4.107505 4.919238 0.000000 3.481147 2.766713 2.120898 2.171500 3.338871 1.108543 2.778726 4.106020 3.159939 4.459177 4.422104 5.625182 5.402474 6.272268 6.359401 7.408610 7.521035 8.431062 8.486340 2.466197 3.092645 4.040259 4.143115 1.800420 0.000000 4.295024 2.749325 2.118945 3.323861 2.167981 2.772228 1.109634 4.087084 3.227742 3.659765 4.988458 5.139224 6.260507 7.395340 7.524471 8.649166 8.828787 9.809021 9.895123 4.125794 4.028488 3.089121 2.458234 3.763922 2.616913 0.000000 3.955676 3.431295 2.127170 3.885526 2.177666 3.422293 1.100263 4.635440 2.691104 2.492776 5.876600 4.012393 7.038719 8.346744 8.724565 9.474034 10.087300 10.745979 11.028569 4.925491 4.126110 2.471782 2.523492 4.209832 3.783999 1.791975 0.000000 6.913439 2.095809 4.807263 3.402806 2.576961 4.578479 3.998039 1.110325 6.087422 6.742095 2.148177 8.216954 3.199816 4.513959 5.049843 5.629965 6.438859 6.907198 7.259345 3.700519 3.747578 2.986571 2.286209 5.513939 4.766687 4.159695 4.657254 0.000000 6.314420 2.174280 4.613366 2.750630 2.853991 4.209108 4.282636 1.120254 5.719555 6.545638 2.164732 7.871579 2.659502 4.136904 5.076606 4.963704 6.438284 6.353693 6.991778 2.993532 2.611491 2.737446 3.166716 4.884195 4.726559 4.781198 4.976216 1.790782 0.000000 3.191637 5.261360 2.766133 5.209491 4.250868 4.173058 2.863155 6.615027 2.176731 1.108536 7.735054 2.182955 8.833683 10.069253 10.400770 11.153996 11.701980 12.380091 12.637158 6.190954 5.361593 4.374872 4.755922 4.513808 4.502212 3.255359 2.242631 6.803099 6.892892 0.000000 3.161715 4.950617 2.801566 4.850880 3.813254 4.209789 2.934227 6.101927 2.175024 1.109014 7.383375 2.181725 8.338407 9.682834 10.247442 10.629757 11.593519 11.936506 12.384174 5.921247 4.646366 3.475333 4.417693 4.495903 4.907312 3.807486 2.249444 6.328840 6.099622 1.774418 0.000000 7.215837 2.745868 5.340924 3.389368 4.067538 4.445898 4.989735 2.208520 6.690692 7.746112 1.098919 9.154246 2.148606 2.837942 2.835213 4.235562 4.204976 5.256661 5.250686 2.924734 4.152065 4.757827 4.163032 5.222567 4.208545 4.793470 5.972361 2.592725 3.118808 7.775679 7.672506 0.000000 3.895333 7.274165 4.674367 6.967976 6.233986 5.983301 5.095036 8.524544 3.509307 2.185830 9.719348 1.105262 10.662498 11.942319 12.440658 12.872199 13.737037 14.132680 14.540956 7.951654 6.782718 5.975558 6.814334 5.958863 6.542403 5.703812 4.397407 8.791024 8.543492 2.522357 2.508442 9.926544 0.000000 2.776490 6.969010 4.118088 6.408256 6.229455 5.166654 4.936466 8.340986 2.814821 2.189563 9.330181 1.102861 10.245395 11.394587 11.784213 12.330638 12.998886 13.499941 13.816161 7.250133 6.357257 6.158816 6.970346 4.935324 5.603966 5.393464 4.576627 8.768582 8.463460 2.541157 3.102972 9.437212 1.795842 0.000000 2.712915 6.725936 4.127820 6.102525 5.933836 5.176465 4.972593 7.929560 2.795789 2.188636 9.026820 1.102592 9.805717 11.036849 11.631146 11.839675 12.882089 13.074288 13.564890 7.001083 5.748787 5.551545 6.742417 4.893755 5.915441 5.738139 4.581201 8.399106 7.820287 3.103140 2.551605 9.338397 1.796658 1.772627 0.000000 7.802001 3.910346 6.389132 4.011345 5.043666 5.519147 6.322884 2.736690 7.485124 8.557068 2.112102 9.798049 1.101518 2.186008 3.496413 2.642925 4.650572 4.052861 4.880764 3.533563 3.949077 5.052246 5.358559 5.954742 5.860000 6.649394 7.166708 3.424791 2.379442 8.949894 8.242451 3.103972 10.585734 10.271685 9.646063 0.000000 8.898707 4.869749 7.254425 5.189158 6.243808 6.138981 7.064647 4.261392 8.553223 9.732180 2.808661 11.078418 2.795373 2.187998 1.095679 3.440490 2.166874 3.920538 3.439428 4.390380 5.910629 6.908317 6.336321 6.713818 5.744970 6.762091 8.085586 4.616161 4.956188 9.759855 9.750482 2.190500 11.915599 11.254329 11.229417 3.873013 0.000000 9.613053 6.134929 8.466507 6.000095 7.364410 7.400307 8.561403 5.043456 9.495173 10.686987 4.051972 11.837337 2.689313 2.179218 3.436896 1.097437 3.913423 2.175046 3.439419 5.256182 5.923948 7.375737 7.695536 7.634458 7.651584 8.826551 9.455622 5.675287 4.732687 11.129189 10.438940 4.727583 12.690756 12.238181 11.595601 2.362653 4.350059 0.000000 10.960745 7.302854 9.535886 7.426853 8.709659 8.294835 9.475304 6.669216 10.770746 12.039717 5.169313 13.318287 4.722781 3.454097 2.171969 3.911989 1.096005 3.437177 2.179828 6.485562 8.083135 9.340668 8.824343 8.696919 7.841268 9.133369 10.519841 7.036510 7.228934 12.085363 12.124037 4.674165 14.209409 13.409422 13.425114 5.621530 2.488297 5.009425 0.000000 11.561208 8.212182 10.499587 8.026969 9.556433 9.279197 10.649380 7.205278 11.545599 12.836410 5.947609 13.968908 4.672380 3.458770 3.920706 2.175481 3.439218 1.095766 2.179583 7.112650 8.106507 9.703824 9.856317 9.438298 9.339596 10.761944 11.617378 7.782465 7.090009 13.227715 12.697115 6.285341 14.878352 14.257851 13.746436 4.723333 5.016301 2.500820 4.346159 0.000000 12.155906 8.687801 10.958809 8.613492 10.117869 9.659689 11.040405 7.849795 12.102879 13.432858 6.376637 14.631388 5.430119 3.953254 3.444755 3.441665 2.184267 2.182395 1.095570 7.612900 9.002244 10.528335 10.330076 9.896446 9.426530 10.899207 12.077439 8.331424 8.086884 13.651502 13.436633 6.274570 15.560929 14.785392 14.566289 5.954846 4.341337 4.346090 2.513379 2.515924 0.000000 C16H22N2O 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 0 236.18399999999986 AuxInfo=1/0/N:12,10,19,17,18,11,15,16,13,8,4,5,6,7,14,9,2,3,1/E:(4,5)(7,8)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,19.1/rA:41O1NNCCCCCC3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s3;s9;s8;s10;s11;s13;s14;s14;s15;s16;s17s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1642056 0.1056352 0.1022673 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 10203 LenP2D= 32190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.172025141321 -806.129164714101 0.042860427219 -806.372557292557 -0.243392578455 -806.403259649167 -0.030702356610 -806.520469669175 -0.117210020008 -806.525610910386 -0.005141241211 -806.526569088303 -0.000958177917 -806.526689349972 -0.000120261670 -806.526702327307 -0.000012977335 -806.526782034040 -0.000079706733 -806.526782004016 0.000000030025 -806.526782330975 -0.000000326960 -806.526782476983 -0.000000146008 -806.526782511959 -0.000000034976 -806.526782514164 -0.000000002206 -806.526782514297 -0.000000000133 -806.526782514338 -0.000000000041 -806.526782514 17 8.023489851174e+02 -4.505281870875e+03 1.581486710741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502187. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 4.83D+02 1.56D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.21D+02 2.72D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.63D-01 5.82D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 7.86D-05 7.03D-04. 65 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.81D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.21D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.90D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.377 -31.208 149.702 4.084 5.117 157.596 432.012 -74.011 276.427 0.291 26.057 311.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2077.400S 2017-06-17T19:05:08.000+02:00 -18.71859 -14.02395 -13.99806 -9.98784 -9.94005 -9.93135 -9.93121 -9.92273 -9.92079 -9.92000 -9.90994 -9.90932 -9.90887 -9.90849 -9.90766 -9.90748 -9.90740 -9.90514 -9.87708 -0.93326 -0.86685 -0.83035 -0.78109 -0.72733 -0.70728 -0.69676 -0.68294 -0.67672 -0.64952 -0.60561 -0.59491 -0.56737 -0.55412 -0.54167 -0.52637 -0.49929 -0.48480 -0.46520 -0.44599 -0.43144 -0.42635 -0.42050 -0.41779 -0.41262 -0.40689 -0.40288 -0.38710 -0.38211 -0.37418 -0.36406 -0.35782 -0.34957 -0.34049 -0.33386 -0.32509 -0.32345 -0.32187 -0.31623 -0.31322 -0.30748 -0.30278 -0.29766 -0.29562 -0.28872 -0.26669 -0.22886 -0.20047 -0.19782 -0.19055 -0.17455 -0.06920 -0.03935 -0.01247 0.01033 0.07428 0.07460 0.08401 0.09251 0.09765 0.10025 0.10331 0.10493 0.10753 0.11665 0.11962 0.12633 0.13117 0.13496 0.13850 0.13909 0.14280 0.15557 0.15739 0.16552 0.16958 0.17129 0.17555 0.18495 0.19225 0.19332 0.19781 0.19905 0.20424 0.20910 0.21092 0.21366 0.21695 0.22046 0.23473 0.24290 0.24535 0.26228 0.26939 0.27033 0.27443 0.28241 0.28386 0.29362 0.29723 0.30955 0.31792 0.31995 0.32314 0.32652 0.33073 0.34101 0.34496 0.34731 0.35994 0.36372 0.36504 0.37235 0.37743 0.38229 0.38398 0.39256 0.39871 0.40106 0.41149 0.41433 0.41935 0.43204 0.43396 0.45013 0.45644 0.46451 0.46814 0.48246 0.48908 0.49546 0.50273 0.51681 0.52081 0.53805 0.55558 0.55922 0.57042 0.57889 0.60925 0.62435 0.63552 0.66156 0.66849 0.68012 0.68877 0.70112 0.72077 0.74370 0.77899 0.80030 0.82890 0.83824 0.85588 0.86788 0.87888 0.88690 0.90280 0.91206 0.92286 0.92753 0.94360 0.95245 0.96557 0.97610 0.97679 0.99378 1.01278 1.03125 1.03981 1.05619 1.06429 1.08764 1.09046 1.10278 1.11019 1.12231 1.13552 1.13874 1.16148 1.17118 1.17815 1.20950 1.21165 1.23745 1.25744 1.28933 1.32779 1.36051 1.37729 1.43199 1.47611 1.48652 1.50667 1.54927 1.68746 22.30319 22.41696 22.47603 22.50766 22.55186 22.55544 22.56801 22.58560 22.60378 22.62539 22.65776 22.66101 22.67019 22.68767 22.74877 22.77617 31.50557 31.53033 41.56926 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 O N N 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 -0.293370 -0.079233 -0.126871 -0.343798 -0.342883 -0.395955 -0.396931 -0.435909 0.256303 -0.491107 -0.182016 -0.673793 -0.340322 0.493461 -0.396873 -0.401979 -0.233984 -0.236201 -0.243460 0.232474 0.192650 0.180678 0.211489 0.260383 0.220433 0.222543 0.225862 0.211956 0.194599 0.226302 0.222945 0.239316 0.201114 0.230332 0.233840 0.223158 0.225693 0.227910 0.225147 0.226593 0.229502 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 O N N C C C C C C C C C C C C C C C C -0.293370 -0.079233 -0.126871 0.081326 0.049284 0.084862 0.051474 -0.029354 0.256303 -0.041860 0.057300 -0.008507 -0.117164 0.493461 -0.171180 -0.174069 -0.008837 -0.009607 -0.013958 0.00000 5.55581892e-01 1.50986154e+00 3.60775039e-02 2.92376707e+02 -3.12076597e+01 1.49702453e+02 4.08365942e+00 5.11733293e+00 1.57596034e+02 -4.0404 -1.5044 -0.0009 -0.0005 0.0004 14.7179 20.4371 25.6189 27.1767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4064 25.5765 27.1471 48.2543 70.3295 87.7670 113.7503 124.8227 134.4064 166.9073 201.8755 227.2790 242.6685 252.6898 275.7965 311.0609 323.7073 356.0642 373.0677 403.3048 406.2445 454.1671 475.2820 487.7651 523.0796 548.8554 562.0879 607.3673 616.1736 624.9541 696.7847 722.0137 744.5732 770.1864 813.4179 817.4447 838.3485 846.2102 858.9257 899.9173 921.4783 930.5187 977.0853 985.6767 988.0254 994.7669 996.0500 999.3919 1008.9804 1027.2638 1041.1297 1052.3196 1072.9836 1076.7255 1079.5004 1096.3317 1104.5194 1132.1247 1141.3256 1172.2879 1182.8242 1190.7597 1197.4065 1219.3011 1221.3800 1236.6357 1258.0769 1267.0710 1282.7157 1292.3708 1304.0581 1314.5640 1327.9863 1335.4469 1342.2857 1355.4299 1360.0351 1381.9982 1391.0698 1395.8198 1416.6387 1440.5680 1450.8830 1452.9177 1460.0912 1463.1434 1464.8221 1466.4688 1473.0019 1479.5124 1485.5763 1584.8389 1586.0152 1612.4022 1667.0791 2843.4970 2853.0007 2865.5572 2969.5825 2970.8072 2977.5612 2982.3296 2998.0747 3019.9318 3026.9191 3049.5789 3074.5252 3092.0641 3093.8060 3098.2023 3107.2185 3108.4652 3117.1833 3125.1335 3137.8818 3148.3481 3164.7287 4.1202 3.7627 4.7143 4.1910 3.9973 3.4328 1.8909 3.9667 2.7682 2.5928 1.2615 3.9250 2.9802 2.3005 3.2225 2.3844 3.1462 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