Gaussian 09 GINC-KIMIK2033 CBGUSER 000256813 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25398.inp" -scrdir="/scratch/" chk=000256813.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 000256813 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 4 5 7 4 6 8 12 13 30 10 18 6 19 20 21 22 9 23 24 9 25 26 27 28 11 12 13 14 29 15 16 31 17 32 17 33 34 1.5204 1.5066 1.5009 1.5242 1.5083 1.5005 1.4105 1.4056 0.9994 1.4944 1.1203 1.5618 1.1094 1.1009 1.1011 1.1079 1.5455 1.1099 1.1112 1.5455 1.1111 1.1098 1.1043 1.1063 1.4444 1.3868 1.4369 1.4071 1.0774 1.4093 1.3848 1.091 1.384 1.0836 1.4193 1.0875 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 6 12 12 13 1 1 1 2 2 10 1 1 1 6 6 19 2 2 2 5 5 21 1 1 1 9 9 23 2 2 2 9 9 25 7 7 7 8 8 27 4 4 11 10 10 13 3 3 10 3 3 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 6 8 8 13 30 30 2 10 18 10 18 18 6 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 13 14 14 10 29 29 11 15 15 16 31 31 17 32 32 17 33 33 16 34 34 102.5307 107.3454 111.2028 102.5529 107.3144 111.0157 108.3734 125.6979 125.9276 102.9219 112.5064 110.8018 111.1022 111.071 108.4074 105.7497 107.1057 112.2172 111.1959 112.777 107.6909 105.7995 112.1834 107.317 112.6961 111.1505 107.6067 114.4113 108.1366 107.316 110.0255 110.4221 106.1616 114.2066 107.3774 108.2202 110.4609 110.0586 106.1646 113.1585 109.6984 109.1269 109.711 109.1482 105.7251 126.5755 125.6786 107.6696 106.9018 134.099 118.9988 109.4146 121.9944 128.5906 107.6402 130.3005 122.0592 118.7752 119.3591 121.8636 117.0979 121.0414 121.8608 121.4393 120.0099 118.5507 121.6289 119.8256 118.5455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 13 13 30 30 12 12 30 30 1 1 2 2 18 18 1 1 1 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 4 4 12 12 4 4 11 11 10 10 14 14 10 10 13 13 3 3 11 11 11 11 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 10 18 2 10 18 6 19 20 6 19 20 9 23 24 9 23 24 1 10 18 1 10 18 5 21 22 5 21 22 9 25 26 9 25 26 10 29 10 29 11 15 11 15 11 12 11 12 11 12 2 21 22 2 21 22 2 21 22 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 14 13 14 3 29 3 29 3 15 3 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -43.6608 76.0026 -162.4605 73.5693 -166.7673 -45.2305 27.0333 -91.6417 150.3796 -87.4106 153.9144 35.9357 -55.2589 -178.2413 67.6212 56.1467 -66.8357 179.0268 43.1768 -77.4539 161.7884 -73.8405 165.5288 44.7711 -25.8135 -149.0726 92.9382 88.5278 -34.7312 -152.7204 55.5783 -67.261 178.5264 -55.7458 -178.5851 67.2022 -0.0005 179.7648 179.6586 -0.5762 -0.1028 179.9588 -179.7609 0.3007 38.4256 -145.147 153.2197 -30.3529 -84.4649 91.9624 -0.7198 122.2145 -116.8978 115.2024 -121.8634 -0.9756 -123.7113 -0.7771 120.1106 35.205 158.078 -86.5272 157.1606 -79.9664 35.4284 -85.978 36.895 152.2898 -35.378 -158.244 86.3422 85.7692 -37.0968 -152.5105 -157.3224 79.8116 -35.6022 176.791 -3.439 -0.1638 179.6062 -176.8864 3.3683 0.1031 -179.6422 0.1633 -179.8922 -179.6479 0.2967 179.9597 -0.5559 -0.2919 179.1925 179.8371 -0.1719 -0.0937 179.8973 0.101 -179.9916 -179.3699 0.5375 -0.107 179.953 179.902 -0.0379 0.1065 -179.9529 -179.8022 0.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8646 LenP2D= 29019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00370 0.00387 0.00850 0.01017 0.01373 0.01569 0.01670 0.01699 0.01755 0.01848 0.01978 0.01990 0.02034 0.02077 0.02138 0.02153 0.02190 0.02257 0.02736 0.03049 0.03456 0.04128 0.04310 0.04917 0.05023 0.05129 0.05460 0.05517 0.05794 0.06189 0.06716 0.07728 0.07774 0.07991 0.08242 0.08504 0.08773 0.08999 0.09496 0.09518 0.09752 0.10520 0.12157 0.12845 0.14159 0.15483 0.15979 0.15999 0.16000 0.16000 0.16009 0.17722 0.18253 0.21966 0.22500 0.22703 0.22897 0.24524 0.24804 0.24864 0.24989 0.26815 0.27749 0.28714 0.28728 0.30369 0.31458 0.32023 0.32270 0.32478 0.32540 0.32616 0.32637 0.32770 0.32986 0.33172 0.33442 0.33525 0.33606 0.34324 0.34717 0.34958 0.35124 0.35314 0.35572 0.36337 0.37095 0.41338 0.41542 0.42429 0.42979 0.44157 0.46424 0.46995 0.47713 0.48405 RFO step: Lambda=-6.87292129D-07. 1 2 3 0.00145331 0.00000160 0.00000000 0.00000350 0.00000333 0.00000333 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 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 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 D106 D107 D108 D109 2.85533 2.84489 2.84615 2.86084 2.85280 2.84466 2.64948 2.64794 1.92221 2.85201 2.09109 3.00852 2.08393 2.08490 2.08517 2.08292 2.94756 2.08773 2.09148 2.94711 2.09146 2.08811 2.09275 2.09230 2.74822 2.63337 2.72504 2.68633 2.05533 2.66946 2.66112 2.06730 2.66404 2.07134 2.69736 2.07116 2.07121 1.77124 1.87819 1.94936 1.77429 1.87773 1.94038 1.90642 2.18671 2.19005 1.82291 1.96924 1.89393 1.94412 1.90579 1.92431 1.83854 1.89655 1.92437 1.92595 1.97962 1.89699 1.83912 1.91980 1.90514 1.97755 1.92491 1.89603 1.98168 1.89358 1.86295 1.92746 1.92360 1.87021 1.97580 1.86492 1.89534 1.92647 1.92792 1.86929 1.93455 1.92542 1.90774 1.92582 1.90799 1.86074 2.23646 2.17848 1.86611 1.87008 2.33911 2.07398 1.91244 2.13430 2.23645 1.86973 2.27498 2.13848 2.07449 2.08157 2.12692 2.04838 2.12408 2.11072 2.11722 2.08820 2.07776 2.11380 2.08462 2.08476 -0.79579 1.31843 -2.82697 1.25321 -2.91575 -0.77797 0.48761 -1.57618 2.62962 -1.50904 2.71035 0.63296 -1.01023 3.12301 1.11283 0.91930 -1.23065 3.04236 0.77875 -1.35205 2.80168 -1.26141 2.89098 0.76152 -0.44608 -2.58338 1.62107 1.54802 -0.58928 -2.66802 1.02112 -1.10326 -3.11424 -0.90739 -3.03176 1.24044 0.00145 -3.13879 -3.13934 0.00360 -0.00077 3.14107 3.14002 -0.00132 0.68704 -2.53424 2.73084 -0.49044 -1.43364 1.62827 -0.02579 2.07392 -2.07964 2.01814 -2.16533 -0.03571 -2.13194 -0.03222 2.09740 0.73524 2.87361 -1.36894 2.86650 -1.27832 0.76232 -1.35363 0.78474 2.82538 -0.73994 -2.87808 1.36409 1.34953 -0.78861 -2.82963 -2.86966 1.27539 -0.76563 3.07425 -0.07498 0.00102 3.13498 -3.07762 0.06252 -0.00151 3.13863 -0.00016 3.14121 -3.13548 0.00588 -3.14036 -0.01978 -0.00710 3.11349 3.14052 -0.00082 -0.00079 3.14106 0.00356 3.14031 -3.11646 0.02029 -0.00298 3.14142 3.13837 -0.00042 0.00163 3.14042 -3.13515 0.00364 0.00004 -0.00018 0.00002 0.00001 -0.00014 0.00012 0.00004 0.00006 0.00001 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00006 -0.00003 0.00005 -0.00010 0.00004 -0.00002 -0.00003 0.00013 0.00001 -0.00005 0.00005 0.00003 0.00002 0.00005 0.00006 0.00001 0.00007 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00006 -0.00002 -0.00005 0.00002 0.00000 0.00005 0.00001 -0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00004 0.00000 0.00004 0.00006 0.00009 0.00006 0.00003 0.00007 0.00004 -0.00006 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00001 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0.00044 -0.00010 0.00006 -0.00009 0.00000 -0.00015 -0.00006 0.00044 0.00002 0.00052 -0.00003 -0.00012 0.00016 0.00007 0.00008 0.00013 -0.00043 -0.00038 -0.00005 -0.00013 0.00004 -0.00004 -0.00007 0.00001 -0.00012 -0.00004 0.00027 -0.00027 -0.00003 0.00007 -0.00035 0.00028 0.00012 0.00014 0.00000 0.00014 0.00005 0.00020 0.00012 -0.00005 -0.00005 0.00014 -0.00041 -0.00008 0.00018 -0.00042 0.00016 -0.00005 -0.00012 0.00036 0.00004 -0.00012 0.00011 0.00008 0.00004 0.00014 0.00012 0.00001 0.00012 -0.00001 0.00006 0.00002 0.00004 -0.00011 0.00026 0.00024 -0.00032 0.00085 0.00047 -0.00002 0.00011 -0.00009 -0.00047 -0.00038 0.00060 -0.00030 0.00053 0.00005 0.00015 0.00009 0.00045 -0.00037 -0.00021 -0.00008 -0.00033 0.00032 0.00022 -0.00014 -0.00002 -0.00004 -0.00011 -0.00073 0.00033 -0.00020 0.00088 -0.00017 0.00023 0.00020 -0.00056 0.00061 -0.00022 -0.00029 0.00023 -0.00034 0.00051 -0.00037 0.00042 -0.00046 -0.00008 -0.00003 0.00012 -0.00006 0.00008 -0.00002 -0.00002 0.00011 -0.00009 -0.00001 0.00011 -0.00010 0.00014 0.00001 -0.00014 0.00006 -0.00002 -0.00004 -0.00015 0.00008 0.00007 0.00005 -0.00003 -0.00002 -0.00040 -0.00128 -0.00105 -0.00008 -0.00096 -0.00072 -0.00092 -0.00062 -0.00084 -0.00126 -0.00096 -0.00117 -0.00074 0.00013 0.00053 -0.00061 0.00027 0.00066 0.00175 0.00267 0.00244 0.00104 0.00195 0.00173 -0.00228 -0.00209 -0.00237 -0.00128 -0.00110 -0.00138 -0.00119 -0.00223 -0.00172 -0.00149 -0.00253 -0.00202 -0.00033 -0.00034 0.00079 0.00077 0.00015 0.00033 -0.00097 -0.00079 0.00104 0.00106 0.00000 0.00002 0.00050 0.00052 0.00201 0.00210 0.00195 0.00201 0.00211 0.00195 0.00148 0.00157 0.00141 -0.00002 -0.00056 -0.00101 -0.00119 -0.00174 -0.00219 -0.00099 -0.00153 -0.00198 0.00106 0.00159 0.00211 0.00190 0.00243 0.00295 0.00178 0.00231 0.00283 -0.00025 -0.00018 -0.00026 -0.00019 0.00035 0.00037 0.00036 0.00038 0.00007 -0.00010 0.00001 -0.00015 -0.00008 0.00041 -0.00001 0.00048 -0.00001 -0.00014 0.00020 0.00006 0.00012 0.00012 -0.00039 -0.00039 -0.00008 -0.00011 0.00005 0.00001 -0.00007 -0.00004 -0.00007 -0.00004 2.85560 2.84462 2.84612 2.86091 2.85245 2.84494 2.64960 2.64808 1.92221 2.85216 2.09114 3.00872 2.08405 2.08485 2.08512 2.08306 2.94715 2.08765 2.09166 2.94669 2.09162 2.08806 2.09263 2.09266 2.74827 2.63325 2.72515 2.68642 2.05537 2.66960 2.66123 2.06732 2.66416 2.07133 2.69742 2.07117 2.07125 1.77113 1.87846 1.94960 1.77396 1.87858 1.94085 1.90640 2.18683 2.18995 1.82245 1.96886 1.89454 1.94382 1.90632 1.92436 1.83869 1.89664 1.92482 1.92559 1.97940 1.89691 1.83878 1.92012 1.90535 1.97741 1.92490 1.89599 1.98157 1.89285 1.86328 1.92726 1.92448 1.87003 1.97604 1.86512 1.89478 1.92708 1.92771 1.86900 1.93478 1.92508 1.90825 1.92545 1.90841 1.86029 2.23638 2.17844 1.86622 1.87001 2.33919 2.07396 1.91242 2.13441 2.23635 1.86972 2.27509 2.13838 2.07464 2.08157 2.12678 2.04845 2.12406 2.11068 2.11707 2.08828 2.07783 2.11386 2.08459 2.08474 -0.79619 1.31715 -2.82802 1.25313 -2.91671 -0.77869 0.48669 -1.57680 2.62878 -1.51030 2.70940 0.63179 -1.01097 3.12315 1.11336 0.91869 -1.23038 3.04302 0.78050 -1.34938 2.80413 -1.26037 2.89293 0.76326 -0.44836 -2.58547 1.61870 1.54673 -0.59038 -2.66939 1.01993 -1.10549 -3.11596 -0.90887 -3.03429 1.23843 0.00112 -3.13913 -3.13855 0.00438 -0.00062 3.14141 3.13905 -0.00211 0.68808 -2.53318 2.73084 -0.49042 -1.43314 1.62879 -0.02378 2.07603 -2.07769 2.02016 -2.16322 -0.03376 -2.13046 -0.03065 2.09881 0.73523 2.87305 -1.36995 2.86530 -1.28006 0.76013 -1.35461 0.78321 2.82339 -0.73888 -2.87649 1.36620 1.35143 -0.78618 -2.82667 -2.86788 1.27770 -0.76279 3.07400 -0.07516 0.00075 3.13478 -3.07726 0.06289 -0.00115 3.13901 -0.00009 3.14112 -3.13547 0.00573 -3.14045 -0.01937 -0.00710 3.11397 3.14051 -0.00096 -0.00059 3.14112 0.00367 3.14042 -3.11685 0.01990 -0.00306 3.14131 3.13841 -0.00041 0.00156 3.14038 -3.13522 0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000033 0.008286 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445955e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 4 5 7 4 6 8 12 13 30 10 18 6 19 20 21 22 9 23 24 9 25 26 27 28 11 12 13 14 29 15 16 31 17 32 17 33 34 1.511 1.5055 1.5061 1.5139 1.5096 1.5053 1.402 1.4012 1.0172 1.5092 1.1066 1.592 1.1028 1.1033 1.1034 1.1022 1.5598 1.1048 1.1068 1.5595 1.1068 1.105 1.1074 1.1072 1.4543 1.3935 1.442 1.4215 1.0876 1.4126 1.4082 1.094 1.4098 1.0961 1.4274 1.096 1.096 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 4 4 6 12 12 13 1 1 1 2 2 10 1 1 1 6 6 19 2 2 2 5 5 21 1 1 1 9 9 23 2 2 2 9 9 25 7 7 7 8 8 27 4 4 11 10 10 13 3 3 10 3 3 11 11 11 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 7 6 8 8 13 30 30 2 10 18 10 18 18 6 19 20 19 20 20 5 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 13 14 14 10 29 29 11 15 15 16 31 31 17 32 32 17 33 33 16 34 34 101.4846 107.6126 111.6901 101.6591 107.5859 111.1753 109.23 125.2894 125.4805 104.4451 112.8292 108.5145 111.3901 109.194 110.2549 105.3408 108.6643 110.2581 110.3491 113.4238 108.6895 105.3736 109.9964 109.1562 113.3051 110.2894 108.6346 113.5417 108.4941 106.7392 110.4353 110.2144 107.155 113.2052 106.8518 108.5951 110.3788 110.4619 107.1023 110.8416 110.3183 109.3052 110.3411 109.3198 106.6128 128.1397 124.8175 106.92 107.1474 134.0213 118.83 109.5747 122.2864 128.1389 107.1278 130.3466 122.5256 118.8597 119.2651 121.8638 117.3637 121.701 120.9352 121.3077 119.645 119.0468 121.112 119.4399 119.448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 5 5 5 7 7 7 4 4 4 7 7 7 4 4 4 5 5 5 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 13 13 30 30 12 12 30 30 1 1 2 2 18 18 1 1 1 19 19 19 20 20 20 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 4 4 12 12 4 4 11 11 10 10 14 14 10 10 13 13 3 3 11 11 11 11 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 10 18 2 10 18 6 19 20 6 19 20 9 23 24 9 23 24 1 10 18 1 10 18 5 21 22 5 21 22 9 25 26 9 25 26 10 29 10 29 11 15 11 15 11 12 11 12 11 12 2 21 22 2 21 22 2 21 22 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 14 13 14 3 29 3 29 3 15 3 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -45.5954 75.5405 -161.9735 71.8037 -167.0604 -44.5744 27.9383 -90.3085 150.666 -86.4615 155.2917 36.2662 -57.8818 178.9354 63.7606 52.6719 -70.5109 174.3143 44.6192 -77.4666 160.5245 -72.2733 165.6409 43.6321 -25.5586 -148.0169 92.8805 88.6949 -33.7635 -152.866 58.5056 -63.2121 -178.4328 -51.9894 -173.7071 71.0721 0.0831 -179.8393 -179.8712 0.2064 -0.044 179.9703 179.9102 -0.0756 39.3643 -145.2013 156.4656 -28.1 -82.1414 93.2929 -1.4778 118.827 -119.1547 115.631 -124.0642 -2.0459 -122.151 -1.8462 120.1721 42.1263 164.6459 -78.4344 164.2383 -73.2422 43.6776 -77.5571 44.9624 161.8822 -42.3954 -164.9017 78.1567 77.3223 -45.1839 -162.1256 -164.4193 73.0744 -43.8672 176.1415 -4.2959 0.0583 179.6209 -176.3344 3.5822 -0.0865 179.8301 -0.009 179.9781 -179.6499 0.3372 -179.9295 -1.1331 -0.4066 178.3898 179.9388 -0.0469 -0.0451 179.9693 0.2038 179.9263 -178.5599 1.1626 -0.1706 179.9901 179.8152 -0.0241 0.0935 179.9328 -179.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 210.16989999999993 AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381453 0.000000 4.719919 4.306622 0.000000 1.520443 1.524176 3.729046 0.000000 1.506632 2.448839 4.857051 2.361293 0.000000 2.446714 1.508306 4.609175 2.365883 1.561760 0.000000 1.500908 2.895817 6.053445 2.434167 2.481606 3.185124 0.000000 2.899343 1.500513 5.708374 2.436384 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AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390843 0.000000 4.738429 4.298939 0.000000 1.510973 1.513891 3.737991 0.000000 1.505453 2.467373 4.847629 2.335645 0.000000 2.463563 1.509636 4.589828 2.344053 1.592039 0.000000 1.506119 2.896813 6.073702 2.434872 2.492144 3.196438 0.000000 2.902322 1.505329 5.709116 2.436177 3.218161 2.487323 2.568274 0.000000 2.564750 2.558953 6.580343 2.935649 2.964405 2.941782 1.559781 1.559545 0.000000 2.516010 2.497242 2.284029 1.509221 2.971314 2.978766 3.794966 3.779823 4.410388 0.000000 3.121910 3.874333 2.287587 2.665283 3.629754 4.102852 4.494713 5.082742 5.450942 1.454297 0.000000 3.771373 2.934827 1.402046 2.573181 3.910065 3.420174 4.981670 4.332763 5.300879 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4.972275 1.779540 0.000000 3.390377 2.111131 5.808412 2.653576 4.054308 3.419319 2.964281 1.106754 2.204355 3.945340 5.224988 4.456024 6.215450 5.906396 7.563363 7.289237 8.011760 2.285262 4.961833 4.551222 3.625042 4.212759 3.991641 2.944228 0.000000 3.865774 2.132560 6.316200 3.400110 3.862042 2.810056 3.515385 1.104980 2.204090 4.600221 5.969102 4.919791 6.874168 6.739742 8.261219 8.129865 8.798069 3.574843 4.828559 4.148779 2.486109 3.599505 4.335334 3.990876 1.779091 0.000000 3.497451 3.493725 7.514753 3.828063 4.040641 4.019171 2.204297 2.204381 1.107434 5.334727 6.353248 6.221488 7.612348 6.591420 8.852394 7.969532 8.988690 3.671990 5.120577 3.919458 3.853512 5.099934 2.638078 2.458573 2.462598 2.637539 0.000000 2.967753 2.959361 6.993990 3.558234 2.824460 2.794196 2.191046 2.191026 1.107195 4.910250 5.923526 5.738523 7.117174 6.229950 8.350251 7.586166 8.535608 3.924307 3.912141 2.484961 2.404044 3.873809 2.437654 3.092164 3.094078 2.439210 1.775783 0.000000 4.270730 2.775773 2.185805 2.952649 4.279771 3.380734 5.301834 4.096351 5.303622 2.235365 3.352679 1.087633 3.317311 4.740186 4.661021 5.738008 5.707752 3.440418 4.298640 5.328134 4.208705 2.910868 6.253073 5.542074 4.205330 4.471189 6.180231 5.707504 0.000000 5.714715 5.053764 1.017192 4.664030 5.726207 5.319742 7.035141 6.466321 7.445692 3.260099 3.272116 2.155970 2.157015 4.552667 2.916765 4.934257 4.280436 5.132421 5.261441 6.802807 6.277874 4.615349 7.844184 7.191839 6.546002 6.970594 8.375989 7.830817 2.572194 0.000000 2.682639 4.604261 4.464070 3.187315 3.575836 4.712366 3.719602 5.372256 5.119619 2.968435 2.176697 4.242386 3.456656 1.093969 3.981294 2.192327 3.472007 3.438681 3.289251 4.197042 5.670780 4.997037 3.947882 3.676638 5.541492 6.400003 5.870584 5.591982 5.195855 5.444247 0.000000 6.576304 6.911800 2.898938 6.000144 6.748366 6.991353 7.990409 8.285953 8.870230 4.523754 3.500733 4.219903 2.196415 3.983664 1.096107 3.467503 2.185764 6.407652 5.989601 7.715929 8.052804 6.414361 8.555169 8.041687 8.372505 9.018651 9.799580 9.266344 5.084519 2.874561 5.077372 0.000000 5.156863 6.904640 5.271494 5.512127 5.765712 6.890438 6.225119 7.833384 7.641160 4.792512 3.432208 5.695329 3.892544 2.170501 3.451495 1.096009 2.181232 5.746582 5.132395 6.342007 7.892862 6.905862 6.317203 6.127648 7.963107 8.836781 8.388494 8.054414 6.774461 6.025551 2.528003 4.357995 0.000000 6.654755 7.788897 4.698569 6.561077 7.020708 7.778714 7.956781 8.991935 9.172052 5.353413 3.931985 5.682139 3.410026 3.454597 2.169699 2.185632 1.096036 6.882364 6.213550 7.795657 8.846978 7.453214 8.258698 7.917304 9.094808 9.891644 10.029109 9.573025 6.727155 5.073625 4.367929 2.511979 2.498370 0.000000 1.1075085 0.3145325 0.2699458 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8635 LenP2D= 28953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.36D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -706.713119963836 -706.778546969066 -0.065427005229 -706.907861907155 -0.129314938089 -706.556225645059 0.351636262095 -706.916361885717 -0.360136240657 -706.956787913313 -0.040426027597 -706.956980316199 -0.000192402885 -706.956999220738 -0.000018904539 -706.957003386836 -0.000004166098 -706.956909513971 0.000093872865 -706.956909961929 -0.000000447959 -706.956909781872 0.000000180058 -706.956910064489 -0.000000282617 -706.956910070859 -0.000000006371 -706.956910071321 -0.000000000461 -706.956910071345 -0.000000000024 -706.956910071385 -0.000000000041 -706.956910071 17 7.036754799450e+02 -4.072670673566e+03 1.447764082032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29536971e-01 -5.78454275e-01 5.37888865e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001895237 0.004283929 -0.004424771 0.002661877 0.000512500 -0.006872058 0.013101502 0.020716494 0.000723090 0.008551541 -0.001444685 0.005065479 -0.013562690 0.004519205 0.003267199 -0.006162347 -0.012404115 -0.001381895 -0.004545101 0.009845496 -0.002577842 0.001917095 -0.007818052 -0.007664236 0.009081067 0.001860412 0.004878290 0.000137196 0.000835994 0.002544792 -0.000738331 -0.011398201 -0.002180673 -0.010242490 -0.001013879 0.001657336 0.000676413 -0.006030767 -0.000828783 0.013730963 0.006375906 -0.002423173 0.007232987 -0.015375457 -0.003718371 -0.011957229 0.006074247 0.002962200 -0.008117417 0.015129830 0.003940656 0.005591006 -0.000192271 0.009503420 0.003463097 -0.001354177 -0.000680191 0.001043931 0.003861339 -0.002290459 0.002826259 -0.000497038 -0.003855296 0.001355326 0.003055559 0.001101123 -0.000748887 -0.002091551 -0.001786464 -0.000578963 -0.002119282 0.001908882 -0.001470112 -0.000019018 0.002517559 -0.001980029 0.001686063 -0.000615226 0.001599118 0.000925499 -0.001132944 -0.000079847 -0.000526051 0.001609465 0.004613293 -0.005392383 -0.001612035 -0.008056622 -0.014073839 -0.000719427 0.001729259 0.000690289 0.000539168 -0.006994712 -0.005040555 0.000416899 -0.001048622 0.005615482 0.001090266 -0.004923765 0.000803080 0.001038020 0.020716494 0.005921677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -706.962040085720 -706.962216231307 -0.000176145586 -706.962215094533 0.000001136774 -706.962127574456 0.000087520077 -706.962127710758 -0.000000136302 -706.962127900838 -0.000000190081 -706.962128141005 -0.000000240167 -706.962128161691 -0.000000020686 -706.962128162663 -0.000000000972 -706.962128162754 -0.000000000090 -706.962128162745 0.000000000008 -706.962128163 11 7.033506993894e+02 -4.060873071861e+03 1.442027419075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -14.034700 -13.986572 -13.985537 -9.944909 -9.927182 -9.920255 -9.917259 -9.916877 -9.910921 -9.910100 -9.895518 -9.893995 -9.891834 -9.890165 -9.887713 -9.884063 -9.883435 -0.888923 -0.880331 -0.779565 -0.749599 -0.716742 -0.697314 -0.660525 -0.654831 -0.636631 -0.597317 -0.580131 -0.551806 -0.528480 -0.518933 -0.513627 -0.489780 -0.473671 -0.444424 -0.428910 -0.419169 -0.409248 -0.394811 -0.384992 -0.375072 -0.369601 -0.368569 -0.367741 -0.361622 -0.351316 -0.339730 -0.324656 -0.323749 -0.309218 -0.305045 -0.297396 -0.291334 -0.287309 -0.282104 -0.280924 -0.232575 -0.189923 -0.184347 -0.169665 -0.159176 -0.033212 0.000279 0.026142 0.057460 0.081234 0.084985 0.089539 0.101811 0.108417 0.112846 0.117995 0.126301 0.126964 0.129561 0.133704 0.138756 0.147379 0.156810 0.161210 0.164116 0.172015 0.174792 0.179866 0.185737 0.201144 0.206459 0.211148 0.221366 0.227505 0.228732 0.231629 0.242114 0.252618 0.257274 0.264469 0.265423 0.276580 0.281462 0.289902 0.294359 0.297218 0.303697 0.312832 0.328629 0.337946 0.343946 0.347985 0.354704 0.360477 0.362466 0.369141 0.375804 0.378753 0.386659 0.392237 0.397686 0.400300 0.410535 0.415227 0.422709 0.429041 0.437760 0.445357 0.453677 0.458938 0.479246 0.485682 0.510155 0.512039 0.524301 0.529849 0.534932 0.554773 0.590660 0.598397 0.609209 0.617575 0.633030 0.644325 0.652606 0.683562 0.705944 0.718264 0.732654 0.762867 0.782990 0.799250 0.811634 0.836147 0.852210 0.861539 0.876338 0.892251 0.914875 0.935942 0.943952 0.953617 0.981338 0.989795 1.005321 1.008535 1.027215 1.050209 1.065817 1.093425 1.109641 1.122928 1.134022 1.149245 1.160777 1.172766 1.182343 1.193175 1.219229 1.231417 1.257398 1.274175 1.299335 1.326371 1.366820 1.423447 1.454217 1.476068 1.495624 1.569251 1.709990 22.342453 22.497857 22.537898 22.583176 22.587350 22.594516 22.603242 22.646823 22.663403 22.675159 22.699162 22.702001 22.776097 22.818644 31.508974 31.513220 31.615436 22.045326 22.048768 22.048656 15.957178 15.954067 15.955076 15.958163 15.958224 15.957845 15.957707 15.955313 15.957714 15.952526 15.956690 15.952587 15.955820 15.954961 1.768700 1.631226 1.904995 1.554349 1.517540 1.498695 1.506296 1.672404 1.641825 1.524251 1.528139 1.510775 1.492348 1.498793 1.429755 1.344118 1.312283 0.987868 1.363381 1.286870 1.242629 1.268715 1.297919 1.277830 1.161954 1.309595 1.313704 1.105673 1.372373 1.380530 1.334692 1.303997 1.364493 1.477898 1.463398 1.153413 1.269776 1.135080 1.462251 1.183066 1.271924 1.804577 1.366729 1.851901 1.425376 1.559441 1.522926 1.243317 1.420865 1.277773 1.644861 1.177841 1.131827 1.160151 1.296784 1.308397 1.222938 1.287641 1.572692 1.310839 1.269539 1.455565 1.517270 1.373681 1.275955 1.370883 1.499349 1.407765 1.417945 1.315287 1.483915 1.614470 1.171170 1.327949 1.545873 1.505132 1.539033 1.488313 1.413747 1.397892 1.351088 1.654205 1.399514 1.406469 1.440761 1.718979 1.671305 1.829318 1.704621 1.564598 1.750557 1.941208 1.961135 1.824018 2.108575 1.842592 1.748137 1.832268 2.255920 2.046756 2.038948 1.727087 1.972014 2.087874 2.150734 2.092852 1.637053 2.200866 1.964286 1.836184 2.169415 1.715250 2.502264 2.165972 1.667063 2.008309 1.983237 1.633841 2.409885 1.735590 2.353743 2.608336 2.657340 2.100175 2.523004 2.154590 2.387624 2.349942 2.634889 2.411646 2.172692 2.400930 2.907412 2.580276 2.544633 2.614983 2.856385 2.829007 2.877960 2.888805 2.779213 2.893014 2.876407 2.896423 2.965621 2.954615 2.948130 2.944676 2.766629 2.688489 2.640483 2.900325 2.673553 2.647173 2.792839 2.813580 2.762235 2.706133 2.690954 2.935985 2.811940 2.893230 3.077649 3.419593 2.876800 3.157352 3.349686 3.354921 3.293517 4.584327 57.407527 57.411012 57.407753 57.409810 57.395960 57.403431 57.401793 57.392099 57.392350 57.395931 57.401405 57.398372 57.390154 57.383370 80.072214 80.074270 80.070125 7.033506993894D+02 PT1358.200S 2018-02-23T17:14:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.058819 -0.055748 -0.411014 -0.306219 -0.446624 -0.450426 -0.474201 -0.474874 -0.406686 0.444515 0.060037 -0.447587 0.208119 -0.389367 -0.370714 -0.265508 -0.217444 0.250637 0.255988 0.217892 0.216665 0.249544 0.234252 0.220440 0.218971 0.233713 0.212521 0.209831 0.293101 0.296357 0.279191 0.230450 0.221963 0.221044 0.00000 -9.92026 -9.91726 -9.91688 -9.91092 -9.91010 -9.89552 -9.89399 -9.89183 -9.89017 -9.88771 -9.88406 -9.88343 -0.88892 -0.88033 -0.77956 -0.74960 -0.71674 -0.69731 -0.66053 -0.65483 -0.63663 -0.59732 -0.58013 -0.55181 -0.52848 -0.51893 -0.51363 -0.48978 -0.47367 -0.44442 -0.42891 -0.41917 -0.40925 -0.39481 -0.38499 -0.37507 -0.36960 -0.36857 -0.36774 -0.36162 -0.35132 -0.33973 -0.32466 -0.32375 -0.30922 -0.30505 -0.29740 -0.29133 -0.28731 -0.28210 -0.28092 -0.23257 -0.18992 -0.18435 -0.16967 -0.15918 -0.03321 0.00028 0.02614 0.05746 0.08123 0.08498 0.08954 0.10181 0.10842 0.11285 0.11799 0.12630 0.12696 0.12956 0.13370 0.13876 0.14738 0.15681 0.16121 0.16412 0.17201 0.17479 0.17987 0.18574 0.20114 0.20646 0.21115 0.22137 0.22750 0.22873 0.23163 0.24211 0.25262 0.25727 0.26447 0.26542 0.27658 0.28146 0.28990 0.29436 0.29722 0.30370 0.31283 0.32863 0.33795 0.34395 0.34799 0.35470 0.36048 0.36247 0.36914 0.37580 0.37875 0.38666 0.39224 0.39769 0.40030 0.41054 0.41523 0.42271 0.42904 0.43776 0.44536 0.45368 0.45894 0.47925 0.48568 0.51015 0.51204 0.52430 0.52985 0.53493 0.55477 0.59066 0.59840 0.60921 0.61758 0.63303 0.64432 0.65261 0.68356 0.70594 0.71826 0.73265 0.76287 0.78299 0.79925 0.81163 0.83615 0.85221 0.86154 0.87634 0.89225 0.91488 0.93594 0.94395 0.95362 0.98134 0.98979 1.00532 1.00854 1.02722 1.05021 1.06582 1.09343 1.10964 1.12293 1.13402 1.14924 1.16078 1.17277 1.18234 1.19318 1.21923 1.23142 1.25740 1.27417 1.29933 1.32637 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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 H 1S 2S 19 H 1S 2S 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 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 1 N 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 H 1S|2S|19 H 1S|2S|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 1.15961 0.83057 0.84826 0.77898 1.05087 1.02169 0.88110 0.27405 0.17529 0.02753 1.15961 0.83057 0.84863 0.77999 0.89891 1.13115 0.92103 0.06578 0.34114 0.07390 1.15912 0.83116 0.82500 0.72618 0.98483 0.99013 1.14739 0.13370 0.15940 0.45222 1.17443 0.81383 0.73109 0.66277 0.86011 0.79639 0.90612 0.03421 0.14722 0.20279 1.17437 0.81416 0.73255 0.64173 0.93893 0.84518 0.83572 0.23864 0.11420 0.11576 1.17437 0.81415 0.73250 0.64093 0.94368 0.89653 0.77768 0.22744 0.16678 0.07892 1.17436 0.81415 0.73340 0.62776 0.81180 0.88112 0.92477 0.10406 0.15013 0.24189 1.17436 0.81414 0.73346 0.62870 0.83243 0.87967 0.90540 0.14161 0.16742 0.18773 1.17429 0.81426 0.72355 0.60621 0.88070 0.86636 0.91053 0.15594 0.08549 0.18467 1.17426 0.81384 0.74344 0.39669 0.89425 0.89425 0.84148 -0.25515 -0.16557 0.22152 1.17431 0.81378 0.74641 0.50638 0.88744 0.92250 0.81284 -0.09838 -0.03778 0.21286 1.17435 0.81410 0.74973 0.55607 0.80772 0.96383 0.82459 0.11494 0.18649 0.25149 1.17433 0.81393 0.75874 0.31511 0.94655 0.81509 0.83008 -0.08681 0.01570 0.19712 1.17438 0.81398 0.75139 0.56865 0.93400 0.92022 0.75842 0.09507 0.14975 0.23250 1.17433 0.81415 0.74453 0.53492 0.90595 0.92441 0.80215 0.10257 0.10591 0.25591 1.17440 0.81415 0.75066 0.52575 0.90466 0.92343 0.78032 -0.02120 0.14507 0.26077 1.17441 0.81418 0.75309 0.52837 0.92617 0.90086 0.77419 0.12175 -0.02304 0.25065 0.51770 0.22671 0.51557 0.22738 0.51663 0.26818 0.51694 0.26989 0.51683 0.23354 0.51748 0.24685 0.51591 0.26642 0.51590 0.26763 0.51760 0.24658 0.51113 0.28111 0.51571 0.27412 0.51114 0.19914 0.49464 0.20441 0.51131 0.21602 0.51541 0.26102 0.51661 0.26638 0.51658 0.26584 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.047963 -0.050706 -0.409134 -0.328949 -0.451236 -0.452982 -0.463436 -0.464921 -0.402007 0.440983 0.059635 -0.443312 0.220158 -0.398347 -0.364828 -0.258023 -0.220622 0.255593 0.257048 0.215193 0.213167 0.249627 0.235675 0.217678 0.216467 0.235823 0.207763 0.210164 0.289716 0.300950 0.272667 0.223570 0.217011 0.217578 0.00000 6.56050914e-01 -6.21880517e-01 5.58455554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6675 -1.5807 0.1419 2.3020 -88.0128 -92.3060 -102.0282 9.4864 -0.0265 -0.2252 6.1029 1.8097 -7.9126 9.4864 -0.0265 -0.2252 -29.7731 -26.9244 -1.4150 -39.4400 -9.1276 7.4987 10.1555 0.8457 -1.5160 -9.7369 -3932.8678 -939.1144 -421.2476 11.8830 40.9562 27.8517 -35.8527 82.3266 -65.6136 -795.3903 -794.3118 -254.8644 -6.9991 31.9123 -4.2026 0 -706.9621282 8.184E-9 7.414E-5 4.5373263,1.3454666,-5.8827929,7.0529064,-0.0196868,-0.1674066 C01 [X(C14H17N3)] 0.6560509 -0.6218805 0.0558456 @ 0.000089460 -0.000038836 0.000205509 0.000016869 0.000117491 0.000164442 0.000007164 -0.000045356 -0.000080122 -0.000065286 -0.000054761 -0.000082173 -0.000010384 0.000223206 -0.000204948 -0.000026506 -0.000145998 -0.000164444 0.000151435 -0.000065905 -0.000163866 0.000164601 0.000219014 -0.000039802 -0.000231499 -0.000104073 0.000045796 -0.000034782 -0.000089969 0.000094750 0.000051208 0.000054728 -0.000003508 0.000047445 0.000048739 0.000011144 -0.000028507 -0.000030477 -0.000003533 0.000035519 -0.000049853 0.000029560 -0.000016718 -0.000039238 0.000008613 -0.000054176 0.000074837 0.000013935 0.000002968 0.000035000 0.000001757 -0.000057693 -0.000013497 -0.000023032 -0.000020731 -0.000033019 0.000025129 0.000004992 -0.000038210 0.000008698 -0.000024395 0.000010741 0.000015983 -0.000034987 -0.000035931 0.000028602 -0.000029056 -0.000039857 0.000013279 -0.000039467 0.000087160 -0.000011491 0.000035593 -0.000067866 -0.000052574 -0.000017266 0.000012101 0.000014604 -0.000028105 -0.000011401 0.000011324 0.000118490 0.000004996 0.000086241 0.000028460 -0.000004310 0.000008892 -0.000011721 -0.000004720 0.000044978 -0.000003643 0.000019695 -0.000017483 -0.000004383 0.000002118 0.000002993 0.000002231 0.000006864 0.000005266 -0.000017128 -0.000003414 0.000005480 210.16989999999993 AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000256813 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25871.inp" -scrdir="/scratch/" chk=000256813-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 000256813 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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| 0.000725 0.000148 0.084609 0.026185 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.228539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.5328141450 204 476 204 61 61 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 34 34 34 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 0 210.16989999999993 AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390843 0.000000 4.738428 4.298939 0.000000 1.510972 1.513892 3.737990 0.000000 1.505452 2.467374 4.847629 2.335644 0.000000 2.463563 1.509636 4.589829 2.344053 1.592040 0.000000 1.506120 2.896813 6.073703 2.434873 2.492144 3.196439 0.000000 2.902322 1.505329 5.709116 2.436178 3.218161 2.487323 2.568274 0.000000 2.564750 2.558953 6.580343 2.935649 2.964405 2.941781 1.559781 1.559545 0.000000 2.516010 2.497242 2.284029 1.509221 2.971314 2.978766 3.794966 3.779823 4.410388 0.000000 3.121910 3.874333 2.287587 2.665283 3.629754 4.102852 4.494713 5.082743 5.450942 1.454297 0.000000 3.771373 2.934828 1.402046 2.573181 3.910065 3.420175 4.981671 4.332763 5.300878 1.393517 2.288338 0.000000 4.468382 4.758254 1.401230 3.804754 4.738177 4.944675 5.866442 6.103726 6.684892 2.330457 1.442029 2.285454 0.000000 3.267021 4.760643 3.623781 3.379263 3.951586 4.872847 4.506787 5.759103 5.766284 2.647466 1.421545 3.695594 2.465203 0.000000 5.577229 6.137480 2.553800 5.103940 5.841972 6.226936 6.977382 7.462624 7.936412 3.684924 2.503090 3.671085 1.412616 2.887567 0.000000 4.637212 6.114769 4.176462 4.763829 5.195504 6.146081 5.852343 7.161073 7.156354 3.857182 2.436442 4.652593 2.796778 1.408202 2.470691 0.000000 5.623067 6.695570 3.766928 5.472017 6.013687 6.725235 6.949187 7.901852 8.120041 4.259105 2.836167 4.644878 2.411133 2.471723 1.409751 1.427380 0.000000 2.137606 2.148916 4.232646 1.106557 3.300950 3.309969 2.527695 2.533981 3.042062 2.158366 3.138146 3.122195 4.266779 3.711473 5.509963 5.061770 5.816728 0.000000 2.131915 3.183404 4.410362 2.821862 1.102766 2.229730 3.396895 4.193155 4.050924 2.893305 3.190935 3.755546 4.151224 3.463186 5.112008 4.539462 5.254867 3.850142 0.000000 2.152633 3.259003 5.934400 3.274860 1.103284 2.268990 2.582189 3.627336 2.948941 4.056295 4.625695 5.008406 5.767207 4.737294 6.793664 5.918199 6.838636 4.110945 1.792502 0.000000 3.231595 2.153091 5.612836 3.269599 2.267627 1.103424 3.565647 2.556154 2.882992 4.060881 5.202436 4.418632 6.034404 5.918270 7.310953 7.194371 7.803532 4.102320 3.014603 2.467387 0.000000 3.204363 2.141487 4.012222 2.859724 2.228566 1.102234 4.189384 3.389459 4.030666 2.937820 3.978201 2.999240 4.522703 4.925668 5.771609 6.069518 6.429457 3.889937 2.358016 2.994590 1.791567 0.000000 2.131795 3.857221 6.864887 3.397413 2.810509 3.831678 1.104777 3.514573 2.203807 4.619864 5.109679 5.864448 6.514654 4.869196 7.509858 6.109773 7.314579 3.567223 3.618000 2.497620 4.073539 4.813198 0.000000 2.110337 3.390271 6.222735 2.656224 3.420707 4.040836 1.106762 2.964120 2.202461 3.966685 4.570720 5.179839 5.952909 4.493653 7.017517 5.802289 6.931151 2.281177 4.209306 3.644404 4.498081 4.972275 1.779540 0.000000 3.390377 2.111131 5.808412 2.653576 4.054308 3.419319 2.964281 1.106754 2.204355 3.945340 5.224988 4.456024 6.215450 5.906395 7.563362 7.289237 8.011760 2.285262 4.961832 4.551223 3.625042 4.212759 3.991641 2.944228 0.000000 3.865775 2.132560 6.316200 3.400110 3.862043 2.810056 3.515386 1.104980 2.204091 4.600221 5.969102 4.919791 6.874168 6.739742 8.261219 8.129865 8.798069 3.574843 4.828559 4.148780 2.486110 3.599505 4.335334 3.990876 1.779091 0.000000 3.497452 3.493725 7.514753 3.828063 4.040641 4.019172 2.204298 2.204381 1.107435 5.334727 6.353249 6.221488 7.612348 6.591420 8.852394 7.969533 8.988690 3.671991 5.120577 3.919458 3.853512 5.099934 2.638079 2.458573 2.462598 2.637539 0.000000 2.967753 2.959361 6.993990 3.558234 2.824460 2.794195 2.191046 2.191027 1.107195 4.910250 5.923526 5.738523 7.117173 6.229949 8.350250 7.586165 8.535608 3.924307 3.912140 2.484961 2.404044 3.873809 2.437654 3.092164 3.094078 2.439211 1.775784 0.000000 4.270729 2.775773 2.185805 2.952649 4.279771 3.380734 5.301834 4.096351 5.303621 2.235364 3.352679 1.087633 3.317311 4.740187 4.661021 5.738009 5.707753 3.440417 4.298640 5.328134 4.208705 2.910868 6.253072 5.542074 4.205330 4.471188 6.180231 5.707504 0.000000 5.714714 5.053765 1.017193 4.664030 5.726207 5.319742 7.035142 6.466322 7.445692 3.260098 3.272116 2.155970 2.157014 4.552667 2.916764 4.934257 4.280436 5.132422 5.261440 6.802807 6.277874 4.615348 7.844183 7.191840 6.546002 6.970595 8.375989 7.830817 2.572195 0.000000 2.682639 4.604261 4.464069 3.187314 3.575835 4.712366 3.719603 5.372256 5.119619 2.968434 2.176696 4.242386 3.456656 1.093968 3.981293 2.192327 3.472007 3.438681 3.289251 4.197042 5.670780 4.997037 3.947882 3.676638 5.541492 6.400003 5.870585 5.591981 5.195854 5.444246 0.000000 6.576304 6.911800 2.898938 6.000143 6.748365 6.991353 7.990409 8.285953 8.870229 4.523754 3.500732 4.219903 2.196415 3.983664 1.096107 3.467503 2.185764 6.407651 5.989601 7.715929 8.052803 6.414360 8.555168 8.041687 8.372504 9.018650 9.799580 9.266343 5.084519 2.874560 5.077371 0.000000 5.156862 6.904640 5.271494 5.512126 5.765712 6.890438 6.225119 7.833384 7.641159 4.792512 3.432208 5.695329 3.892544 2.170501 3.451495 1.096009 2.181233 5.746581 5.132395 6.342007 7.892861 6.905862 6.317203 6.127648 7.963106 8.836781 8.388495 8.054414 6.774461 6.025551 2.528003 4.357996 0.000000 6.654755 7.788897 4.698569 6.561077 7.020708 7.778714 7.956781 8.991935 9.172051 5.353412 3.931984 5.682139 3.410026 3.454597 2.169699 2.185632 1.096036 6.882364 6.213550 7.795658 8.846978 7.453214 8.258698 7.917304 9.094808 9.891644 10.029109 9.573025 6.727155 5.073624 4.367929 2.511979 2.498371 0.000000 C14H17N3 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 0 210.16989999999993 AuxInfo=1/0/N:16,17,9,14,15,7,8,5,6,12,11,10,13,4,3,1,2/E:(6,7)(8,9)(16,17)/CRV:1.3,2.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:34NNNCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s2s5;s1;s2;s7s8;s4;s10;s3s10;s3s11;s11;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1075084 0.3145325 0.2699458 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= 9316 NPrTT= 47379 LenC2= 8635 LenP2D= 28953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.36D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -706.731053478142 -706.793968075952 -0.062914597810 -706.913435313155 -0.119467237203 -706.552135544653 0.361299768502 -706.919544495848 -0.367408951194 -706.961787972603 -0.042243476755 -706.962059244003 -0.000271271400 -706.962091901442 -0.000032657440 -706.962094212122 -0.000002310680 -706.962036911959 0.000057300163 -706.962037340973 -0.000000429014 -706.962037188124 0.000000152849 -706.962037415614 -0.000000227490 -706.962037422841 -0.000000007228 -706.962037423228 -0.000000000387 -706.962037423245 -0.000000000018 -706.962037423237 0.000000000009 -706.962037423 17 7.033510109023e+02 -4.060873294019e+03 1.442027431549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941989. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 3.62D+02 1.21D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 8.55D+01 1.84D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 6.39D-01 6.78D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 1.73D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.99D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.21D-12 7.04D-08. 2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.05D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.391 -10.267 170.197 9.130 1.121 104.879 348.496 -23.838 363.639 21.940 3.723 178.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499S 2018-02-23T17:25:13.000+01:00 -14.03469 -13.98656 -13.98554 -9.94491 -9.92718 -9.92025 -9.91724 -9.91687 -9.91093 -9.91011 -9.89552 -9.89397 -9.89183 -9.89017 -9.88771 -9.88407 -9.88344 -0.88892 -0.88033 -0.77956 -0.74960 -0.71674 -0.69731 -0.66053 -0.65483 -0.63663 -0.59732 -0.58013 -0.55180 -0.52848 -0.51893 -0.51363 -0.48978 -0.47367 -0.44442 -0.42891 -0.41916 -0.40925 -0.39480 -0.38499 -0.37507 -0.36960 -0.36857 -0.36774 -0.36162 -0.35132 -0.33973 -0.32466 -0.32375 -0.30922 -0.30505 -0.29740 -0.29134 -0.28731 -0.28211 -0.28092 -0.23257 -0.18992 -0.18436 -0.16967 -0.15917 -0.03321 0.00028 0.02614 0.05746 0.08124 0.08498 0.08954 0.10182 0.10842 0.11285 0.11799 0.12628 0.12696 0.12956 0.13370 0.13874 0.14737 0.15682 0.16121 0.16412 0.17201 0.17481 0.17987 0.18574 0.20115 0.20646 0.21114 0.22137 0.22750 0.22873 0.23162 0.24211 0.25261 0.25726 0.26444 0.26542 0.27658 0.28146 0.28987 0.29435 0.29719 0.30368 0.31283 0.32861 0.33794 0.34394 0.34797 0.35471 0.36048 0.36245 0.36912 0.37578 0.37877 0.38666 0.39227 0.39768 0.40027 0.41052 0.41520 0.42272 0.42903 0.43778 0.44535 0.45367 0.45894 0.47922 0.48567 0.51017 0.51203 0.52429 0.52983 0.53491 0.55474 0.59070 0.59841 0.60921 0.61755 0.63303 0.64432 0.65262 0.68357 0.70595 0.71826 0.73266 0.76288 0.78309 0.79929 0.81164 0.83617 0.85223 0.86154 0.87633 0.89225 0.91487 0.93594 0.94396 0.95362 0.98133 0.98978 1.00530 1.00853 1.02723 1.05018 1.06583 1.09342 1.10964 1.12293 1.13402 1.14923 1.16077 1.17275 1.18234 1.19316 1.21923 1.23143 1.25735 1.27416 1.29932 1.32635 1.36679 1.42346 1.45421 1.47606 1.49561 1.56925 1.71000 22.34245 22.49786 22.53790 22.58318 22.58735 22.59451 22.60324 22.64683 22.66340 22.67516 22.69916 22.70200 22.77609 22.81864 31.50898 31.51322 31.61544 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 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.047945 -0.050748 -0.409065 -0.329132 -0.451325 -0.452729 -0.463624 -0.465079 -0.401457 0.440862 0.059665 -0.443190 0.220284 -0.398525 -0.364948 -0.258053 -0.220582 0.255715 0.257082 0.215166 0.213110 0.249592 0.235690 0.217685 0.216453 0.235793 0.207685 0.210063 0.289680 0.300946 0.272733 0.223599 0.217036 0.217565 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 N N N C C C C C C C C C C C C C C -0.047945 -0.050748 -0.108119 -0.073417 0.020923 0.009973 -0.010249 -0.012833 0.016292 0.440862 0.059665 -0.153510 0.220284 -0.125791 -0.141349 -0.041017 -0.003018 0.00000 -6.31935551e-01 6.20125518e-01 1.91589850e-01 2.12390854e+02 -1.02672796e+01 1.70197020e+02 9.13016156e+00 1.12111366e+00 1.04879192e+02 -21.7433 -9.1864 -0.0009 -0.0007 -0.0005 5.1096 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