Gaussian 09 GINC-KIMIK2020 CBGUSER 000271581 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:24,23,16,17,11,13,12,14,7,9,8,10,21,22,18,19,20,4,5,15,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2/rA:45ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;;s18s20;s19s20;s1;s20;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24582.inp" -scrdir="/scratch/" chk=000271581.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 000271581 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 6 23 6 15 4 5 6 25 7 9 8 10 11 26 12 27 13 28 14 29 16 30 17 31 16 32 17 33 18 19 34 35 21 36 22 37 21 22 24 38 39 40 41 42 43 44 45 1.3924 1.4434 1.2868 1.4212 1.5192 1.5177 1.5185 1.1291 1.4024 1.4029 1.4041 1.4017 1.3971 1.0905 1.3969 1.0884 1.398 1.0875 1.3979 1.0914 1.3988 1.0886 1.3988 1.089 1.3979 1.0883 1.3979 1.0894 1.4139 1.4058 1.0878 1.0881 1.3906 1.0904 1.3968 1.0922 1.4075 1.4011 1.4946 1.0883 1.0882 1.0933 1.0951 1.0979 1.0973 1.0994 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 6 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 16 8 8 17 9 9 16 10 10 17 2 2 18 11 11 13 12 12 14 15 15 21 15 15 22 21 21 22 18 18 20 19 19 20 1 1 1 40 40 41 20 20 20 43 43 44 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 5 6 25 6 25 25 7 9 9 8 10 10 2 3 3 11 26 26 12 27 27 13 28 28 14 29 29 16 30 30 17 31 31 16 32 32 17 33 33 18 19 19 13 34 34 14 35 35 21 36 36 22 37 37 22 24 24 20 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.7767 128.882 109.9757 112.7277 107.5896 111.8659 108.357 106.0699 121.2162 119.0296 119.7469 118.6554 121.6793 119.6617 118.566 118.0636 123.3586 119.9887 119.8194 120.181 120.0638 120.2236 119.7062 119.992 120.5127 119.4943 120.0001 120.3792 119.6199 120.2501 119.7606 119.989 120.211 119.8285 119.9601 120.2116 119.7864 120.0019 120.3032 119.6834 120.0131 114.6092 125.7302 119.6583 119.8099 120.0792 120.1105 119.7575 120.1038 120.138 119.8897 119.3957 120.7141 119.9164 120.2281 119.8555 119.3744 119.7486 120.8769 120.5668 119.7058 119.7273 120.5938 119.3333 120.0729 110.3582 110.329 102.0938 111.8966 110.8778 110.8766 112.7476 111.1019 111.2805 107.0678 107.0717 107.2853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 6 15 15 6 6 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 19 19 2 2 18 18 15 15 36 36 15 15 37 37 22 22 24 24 21 21 24 24 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 6 23 23 23 6 6 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 2 3 40 41 42 1 3 18 19 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 11 26 11 26 13 28 13 28 12 27 12 27 14 29 14 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 21 36 21 36 22 37 22 37 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19 39 43 44 45 43 44 45 168.6994 -12.5093 66.3417 -57.8303 -175.7372 -0.1237 -178.8467 -175.8836 4.6759 58.1089 -120.8975 -67.4751 113.5185 175.9335 -3.0729 85.7595 -93.5461 -148.1671 32.5273 -31.5886 149.1058 -154.7185 24.0106 80.727 -100.544 -37.2264 141.5026 -178.7895 2.413 0.2099 -178.5876 178.7828 -1.5748 -0.2385 179.4039 -179.7363 -0.6642 -0.4164 178.6557 179.8423 0.1619 0.5436 -179.1369 0.034 -179.753 178.8271 -0.9599 -0.0273 179.7561 -179.1042 0.6792 0.0233 179.8715 -179.6227 0.2255 -0.2287 179.9418 179.4542 -0.3753 -0.2495 179.9905 179.537 -0.223 0.344 -179.9386 -179.4391 0.2783 0.2207 179.9806 -179.6273 0.1327 -0.2161 -179.9334 179.6128 -0.1045 -179.784 -0.0306 -0.3067 179.4467 179.6631 -0.2284 0.2485 -179.6431 0.1496 -179.9922 -179.6005 0.2577 -0.033 -179.9795 179.8589 -0.0875 0.066 -179.7922 179.9049 0.0467 -0.125 179.821 -179.9621 -0.016 178.0587 -61.7466 57.732 -2.1048 118.0898 -122.4316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15003 LenP2D= 46804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.45D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00236 0.00544 0.00735 0.00836 0.01113 0.01406 0.01460 0.01508 0.01542 0.01696 0.01974 0.02010 0.02044 0.02056 0.02066 0.02079 0.02083 0.02086 0.02089 0.02095 0.02098 0.02105 0.02105 0.02109 0.02110 0.02114 0.02115 0.02116 0.02117 0.02118 0.02120 0.02121 0.02164 0.02273 0.03624 0.05335 0.06273 0.06539 0.07165 0.07233 0.09836 0.10657 0.15223 0.15867 0.15922 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16006 0.16010 0.16019 0.16198 0.16564 0.18070 0.19017 0.21909 0.21987 0.22000 0.22004 0.22021 0.22965 0.23441 0.23504 0.23806 0.24323 0.24740 0.24908 0.25038 0.25079 0.26178 0.29369 0.30506 0.30577 0.31666 0.32990 0.33262 0.33746 0.33793 0.33940 0.34019 0.34155 0.34383 0.34532 0.34703 0.34750 0.34873 0.34887 0.34933 0.34965 0.34983 0.35006 0.35014 0.35020 0.35042 0.35080 0.35103 0.39209 0.40172 0.40955 0.41397 0.41578 0.41614 0.41698 0.41827 0.44244 0.44414 0.44917 0.45293 0.45329 0.45499 0.45607 0.45822 0.45936 0.46062 0.46359 0.47456 0.48907 0.56854 0.81199 RFO step: Lambda=-3.45050229D-08. 1 2 3 0.00183445 0.00000207 0.00000000 0.00000116 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.69203 2.78847 2.44158 2.67984 2.90045 2.91632 2.90576 2.09349 2.67647 2.67616 2.68128 2.67820 2.66646 2.06783 2.66774 2.07389 2.67212 2.07495 2.67162 2.07080 2.67449 2.07125 2.67396 2.07103 2.66961 2.07109 2.67046 2.07100 2.69258 2.69636 2.07109 2.07065 2.65710 2.06893 2.66821 2.06273 2.68569 2.67866 2.87023 2.07349 2.07373 2.09036 2.08683 2.08003 2.08572 2.09161 2.09099 2.11865 2.26629 1.96409 1.96255 1.85206 1.93947 1.86496 1.87340 2.12428 2.08403 2.07487 2.07943 2.13010 2.07334 2.11778 2.04470 2.11949 2.10239 2.08715 2.09364 2.10839 2.08452 2.09018 2.10879 2.08729 2.08709 2.10288 2.08721 2.09309 2.10102 2.08968 2.09248 2.09539 2.09248 2.09532 2.09331 2.09300 2.09688 2.10066 2.08831 2.09422 2.00614 2.21532 2.06170 2.08598 2.09898 2.09822 2.08571 2.09816 2.09931 2.11461 2.05087 2.11769 2.09573 2.08387 2.10358 2.05543 2.10845 2.11930 2.11200 2.08675 2.08444 2.12690 2.07761 2.07868 1.93901 1.94689 1.82673 1.92644 1.90761 1.91444 1.94651 1.94242 1.94394 1.87942 1.88105 1.86691 -3.10048 0.09314 1.19965 -0.95783 -3.02673 0.01941 3.10673 3.08209 -0.06851 0.84886 -2.28764 -1.35740 1.78929 2.88265 -0.25385 1.41135 -1.70264 -2.65323 0.51596 -0.61472 2.55448 -2.71178 0.48190 1.35195 -1.73755 -0.68140 2.51228 -3.13829 0.00738 -0.00177 -3.13928 3.14054 -0.00770 0.00390 3.13885 -3.11399 0.01273 0.00090 3.12763 3.11513 -0.02748 0.00104 -3.14156 -0.00036 -3.14144 3.13714 -0.00394 -0.00227 3.13900 -3.12894 0.01232 -0.00390 3.13959 -3.13885 0.00464 -0.00163 3.13953 3.14098 -0.00104 0.00040 3.14027 3.14147 -0.00183 0.00167 -3.13919 -3.13959 0.00273 0.00171 -3.13817 3.14141 0.00153 0.00026 3.14113 -3.14090 -0.00004 3.13577 -0.01033 0.00235 3.13944 -3.13139 0.01131 0.00094 -3.13955 -0.00318 3.13865 -3.14010 0.00173 -0.00351 3.14032 3.13696 -0.00239 0.00065 -3.14118 3.13936 -0.00247 0.00269 -3.14114 -3.13600 0.00335 3.10308 -1.08088 1.00074 -0.04150 2.05772 -2.14384 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00003 -0.00007 0.00004 0.00006 0.00006 0.00002 -0.00011 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00098 0.00105 -0.00099 -0.00103 -0.00096 -0.00029 -0.00036 -0.00020 -0.00003 0.00125 0.00147 0.00134 0.00155 0.00112 0.00133 0.00005 -0.00004 0.00009 0.00000 0.00010 0.00001 -0.00068 -0.00060 -0.00066 -0.00059 -0.00052 -0.00044 0.00015 0.00019 -0.00006 -0.00002 -0.00011 -0.00010 0.00009 0.00010 -0.00008 -0.00012 0.00001 -0.00003 0.00009 -0.00001 0.00000 -0.00009 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00006 -0.00006 -0.00007 -0.00008 -0.00001 -0.00005 0.00009 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00003 0.00000 0.00005 0.00004 0.00009 0.00016 0.00006 0.00000 -0.00010 -0.00018 -0.00032 0.00000 -0.00014 0.00001 0.00005 0.00011 0.00015 -0.00002 0.00003 0.00013 0.00018 -0.00002 -0.00006 -0.00001 -0.00005 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00003 0.00004 0.00004 0.00004 0.00010 0.00006 -0.00003 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00013 0.00010 0.00004 -0.00004 0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00005 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00001 0.00001 0.00013 0.00003 -0.00010 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00173 0.00124 0.00020 0.00008 0.00020 0.00013 0.00064 -0.00002 -0.00029 0.00115 0.00122 0.00123 0.00130 0.00119 0.00126 0.00063 0.00080 0.00063 0.00079 0.00061 0.00078 -0.00006 -0.00055 0.00007 -0.00042 0.00002 -0.00047 0.00011 0.00020 0.00004 0.00012 -0.00010 -0.00014 -0.00003 -0.00007 0.00012 0.00011 -0.00004 -0.00005 -0.00013 -0.00020 0.00003 -0.00004 -0.00001 -0.00001 -0.00010 -0.00010 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00002 0.00002 0.00005 0.00009 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 -0.00009 -0.00010 0.00016 0.00014 0.00013 0.00024 -0.00015 -0.00004 -0.00010 -0.00013 -0.00009 -0.00012 0.00008 -0.00004 -0.00003 -0.00015 0.00003 0.00006 0.00007 0.00011 -0.00002 0.00010 -0.00006 0.00005 0.00011 0.00011 0.00011 0.00016 0.00016 0.00016 0.00017 0.00006 0.00001 -0.00001 -0.00006 0.00013 -0.00013 0.00004 0.00004 -0.00003 0.00001 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00021 0.00014 -0.00013 0.00021 0.00006 -0.00017 -0.00005 0.00010 -0.00005 0.00004 0.00002 -0.00010 0.00007 0.00003 -0.00007 -0.00005 0.00014 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00015 0.00005 0.00007 0.00018 0.00005 -0.00022 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00271 0.00229 -0.00079 -0.00095 -0.00076 -0.00016 0.00027 -0.00023 -0.00032 0.00241 0.00269 0.00257 0.00286 0.00231 0.00259 0.00068 0.00076 0.00072 0.00079 0.00071 0.00079 -0.00073 -0.00115 -0.00059 -0.00101 -0.00049 -0.00091 0.00026 0.00039 -0.00002 0.00011 -0.00021 -0.00024 0.00006 0.00003 0.00005 -0.00001 -0.00003 -0.00008 -0.00004 -0.00021 0.00004 -0.00013 -0.00002 0.00000 -0.00015 -0.00013 0.00001 0.00000 0.00006 0.00005 -0.00007 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00014 0.00013 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00007 -0.00004 0.00016 0.00004 -0.00005 -0.00008 -0.00014 -0.00018 -0.00009 -0.00008 0.00003 0.00004 0.00006 -0.00001 0.00010 0.00003 0.00000 -0.00001 0.00006 0.00005 0.00001 0.00008 -0.00005 0.00002 0.00014 0.00014 0.00014 0.00020 0.00020 0.00020 2.69220 2.78853 2.44159 2.67983 2.90039 2.91646 2.90562 2.09352 2.67651 2.67612 2.68130 2.67815 2.66641 2.06780 2.66775 2.07388 2.67217 2.07493 2.67160 2.07080 2.67452 2.07124 2.67394 2.07102 2.66956 2.07108 2.67044 2.07099 2.69256 2.69638 2.07108 2.07064 2.65712 2.06892 2.66818 2.06272 2.68565 2.67868 2.87024 2.07348 2.07372 2.09030 2.08682 2.08005 2.08570 2.09159 2.09098 2.11844 2.26643 1.96397 1.96275 1.85211 1.93930 1.86491 1.87350 2.12423 2.08406 2.07488 2.07933 2.13016 2.07337 2.11771 2.04466 2.11963 2.10238 2.08711 2.09369 2.10838 2.08454 2.09017 2.10878 2.08731 2.08708 2.10284 2.08725 2.09310 2.10102 2.08972 2.09245 2.09537 2.09249 2.09532 2.09330 2.09299 2.09689 2.10069 2.08831 2.09419 2.00610 2.21535 2.06170 2.08600 2.09896 2.09822 2.08572 2.09818 2.09929 2.11462 2.05088 2.11768 2.09572 2.08382 2.10364 2.05545 2.10847 2.11926 2.11198 2.08676 2.08445 2.12690 2.07765 2.07864 1.93886 1.94694 1.82680 1.92662 1.90766 1.91422 1.94654 1.94241 1.94396 1.87941 1.88102 1.86690 -3.09777 0.09543 1.19886 -0.95878 -3.02749 0.01925 3.10701 3.08187 -0.06883 0.85126 -2.28495 -1.35483 1.79214 2.88495 -0.25126 1.41203 -1.70189 -2.65252 0.51675 -0.61400 2.55527 -2.71252 0.48075 1.35136 -1.73856 -0.68189 2.51138 -3.13802 0.00777 -0.00178 -3.13917 3.14033 -0.00794 0.00396 3.13888 -3.11395 0.01273 0.00087 3.12755 3.11509 -0.02769 0.00108 3.14149 -0.00038 -3.14144 3.13699 -0.00406 -0.00226 3.13899 -3.12888 0.01237 -0.00397 3.13952 -3.13888 0.00460 -0.00166 3.13950 3.14112 -0.00091 0.00041 3.14031 3.14147 -0.00182 0.00167 -3.13921 -3.13958 0.00272 0.00174 -3.13816 3.14143 0.00153 0.00027 3.14115 -3.14089 -0.00001 3.13585 -0.01037 0.00251 3.13948 -3.13143 0.01123 0.00080 -3.13973 -0.00327 3.13856 -3.14007 0.00177 -0.00345 3.14031 3.13706 -0.00236 0.00065 -3.14119 3.13942 -0.00242 0.00270 -3.14106 -3.13605 0.00337 3.10321 -1.08075 1.00088 -0.04131 2.05792 -2.14364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.009758 0.001835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350464e-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 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 22 23 23 23 24 24 24 6 23 6 15 4 5 6 25 7 9 8 10 11 26 12 27 13 28 14 29 16 30 17 31 16 32 17 33 18 19 34 35 21 36 22 37 21 22 24 38 39 40 41 42 43 44 45 1.4246 1.4756 1.292 1.4181 1.5348 1.5433 1.5377 1.1078 1.4163 1.4162 1.4189 1.4172 1.411 1.0942 1.4117 1.0975 1.414 1.098 1.4138 1.0958 1.4153 1.0961 1.415 1.0959 1.4127 1.096 1.4131 1.0959 1.4249 1.4269 1.096 1.0957 1.4061 1.0948 1.412 1.0915 1.4212 1.4175 1.5189 1.0972 1.0974 1.1062 1.1043 1.1007 1.1037 1.1068 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 6 4 4 4 5 5 6 3 3 7 3 3 8 1 1 2 4 4 11 5 5 12 4 4 13 5 5 14 7 7 16 8 8 17 9 9 16 10 10 17 2 2 18 11 11 13 12 12 14 15 15 21 15 15 22 21 21 22 18 18 20 19 19 20 1 1 1 40 40 41 20 20 20 43 43 44 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 5 6 25 6 25 25 7 9 9 8 10 10 2 3 3 11 26 26 12 27 27 13 28 28 14 29 29 16 30 30 17 31 31 16 32 32 17 33 33 18 19 19 13 34 34 14 35 35 21 36 36 22 37 37 22 24 24 20 38 38 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 121.3899 129.8489 112.5342 112.4456 106.1151 111.1235 106.8546 107.3377 121.7123 119.4059 118.8812 119.1427 122.0455 118.7934 121.34 117.1529 121.4379 120.4581 119.5849 119.9566 120.8018 119.4343 119.7585 120.825 119.5927 119.5813 120.486 119.5885 119.9254 120.3797 119.7298 119.8905 120.057 119.89 120.053 119.9376 119.9198 120.1425 120.359 119.6513 119.9897 114.9432 126.9284 118.1265 119.518 120.2628 120.2191 119.5026 120.2156 120.2818 121.1584 117.5064 121.3347 120.0765 119.3971 120.5263 117.7675 120.8055 121.4268 121.0085 119.562 119.4294 121.8621 119.0383 119.0995 111.0973 111.5483 104.6637 110.3767 109.2978 109.6891 111.5269 111.2923 111.3793 107.6829 107.776 106.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 6 6 6 15 15 6 6 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 2 2 19 19 2 2 18 18 15 15 36 36 15 15 37 37 22 22 24 24 21 21 24 24 21 21 21 22 22 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 6 6 23 23 23 6 6 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 2 3 40 41 42 1 3 18 19 7 9 7 9 7 9 8 10 8 10 8 10 1 2 1 2 1 2 11 26 11 26 13 28 13 28 12 27 12 27 14 29 14 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 21 36 21 36 22 37 22 37 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19 39 43 44 45 43 44 -177.6447 5.3368 68.735 -54.8795 -173.4186 1.1121 178.0027 176.591 -3.9254 48.636 -131.0719 -77.7735 102.5186 165.1634 -14.5444 80.8642 -97.5543 -152.019 29.5625 -35.2207 146.3609 -155.3738 27.6108 77.461 -99.5544 -39.0413 143.9433 -179.8106 0.4229 -0.1012 -179.8677 179.9396 -0.4411 0.2234 179.8427 -178.4188 0.7294 0.0516 179.1998 178.4836 -1.5745 0.0598 180.0017 -0.0205 -179.9911 179.7451 -0.2255 -0.1299 179.8513 -179.2753 0.7058 -0.2234 179.8851 -179.8427 0.2658 -0.0934 179.8821 179.9649 -0.0596 0.0227 179.9244 179.9932 -0.1051 0.0957 -179.8626 -179.8854 0.1563 0.098 -179.8038 179.9893 0.0875 0.015 179.9732 -179.9604 -0.0022 179.6666 -0.5917 0.1347 179.8764 -179.4152 0.6481 0.0538 -179.8828 -0.1825 179.8312 -179.9143 0.0994 -0.2011 179.927 179.7347 -0.1371 0.0371 -179.9765 179.8721 -0.1415 0.1543 -179.9739 -179.6796 0.1921 177.7932 -61.9301 57.3381 -2.3779 117.8988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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1.17436 0.81399 0.75107 0.54681 0.92855 0.84651 0.85530 0.14470 0.21043 0.17840 1.17432 0.81423 0.75197 0.67684 0.89720 0.85043 0.90622 0.15303 0.13633 0.15663 1.17416 0.81429 0.72460 0.72227 0.88718 0.93130 0.93081 0.15368 0.24569 0.24152 0.50595 0.29121 0.51762 0.24114 0.52013 0.24096 0.52188 0.24969 0.51606 0.21568 0.52004 0.25316 0.51939 0.25131 0.52029 0.25361 0.51911 0.24881 0.52006 0.25047 0.51929 0.24734 0.51578 0.22751 0.51023 0.19870 0.52041 0.24674 0.52090 0.24649 0.51892 0.26673 0.51446 0.23422 0.51441 0.24907 0.51447 0.26067 0.51080 0.25878 0.51120 0.26050 1.3036 2.0645 -1.1940 2.7179 -130.8396 -132.5001 -127.5396 1.7148 -6.5458 -4.8135 -0.5465 -2.2070 2.7535 1.7148 -6.5458 -4.8135 -24.4832 -21.2818 20.2428 38.0002 23.7398 9.4914 23.4055 5.5847 16.0033 24.0948 -7619.1590 -3066.7734 -1190.3251 90.1951 76.6493 -139.3448 9.9135 161.4237 1.4266 -1787.0906 -1528.5116 -644.9228 -15.4577 103.1650 -15.5546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,23,16,17,11,13,12,14,7,9,8,10,21,22,18,19,20,4,5,15,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2/rA:45ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;;s18s20;s19s20;s1;s20;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369247 0.000000 2.528460 2.471065 0.000000 3.818664 2.877940 1.534850 0.000000 3.227372 3.387408 1.543252 2.559864 0.000000 1.424561 1.292028 1.537661 2.553890 2.540943 0.000000 4.705277 3.170211 2.578204 1.416328 3.074897 3.310988 0.000000 4.306006 4.753191 2.554900 3.309648 1.418873 3.808875 3.880204 0.000000 4.575877 3.855454 2.548669 1.416160 3.718345 3.498402 2.439063 4.150105 0.000000 3.541157 3.434746 2.590597 3.494981 1.417244 2.936300 3.549625 2.441082 4.830604 0.000000 5.987542 4.279417 3.872286 2.454195 4.418220 4.582167 1.411027 5.031661 2.815689 4.896297 0.000000 5.356148 5.822959 3.863415 4.571613 2.461198 4.961714 4.870022 1.411705 5.471887 2.824537 5.953570 0.000000 5.890183 4.813283 3.858329 2.461138 4.894078 4.723849 2.824934 5.248706 1.414026 5.897511 2.443132 6.461304 0.000000 4.761098 4.806341 3.886354 4.707940 2.457702 4.326817 4.611421 2.817999 6.005489 1.413758 5.840763 2.443081 7.000168 0.000000 2.944507 1.418108 3.844184 4.257370 4.658054 2.455287 4.411475 6.051557 5.126191 4.448616 5.369982 7.034576 5.974312 5.713035 0.000000 6.497443 4.993351 4.379330 2.844723 5.180808 5.171397 2.452324 5.624749 2.447245 5.927912 1.415279 6.673886 1.412698 6.932929 6.084230 0.000000 5.549939 5.849335 4.389621 5.154730 2.846993 5.174820 5.184532 2.448699 6.280802 2.452585 6.317592 1.414996 7.250640 1.413144 6.895373 7.269295 0.000000 4.345989 2.396973 4.829201 4.858485 5.621395 3.649157 4.660344 7.018750 5.670622 5.312373 5.322477 7.960513 6.229072 6.505089 1.424852 6.076289 7.742805 0.000000 2.905138 2.545261 4.638705 5.359739 5.359700 3.107684 5.698128 6.704722 6.171823 5.090362 6.736844 7.629564 7.144859 6.256660 1.426851 7.399823 7.440084 2.446007 0.000000 5.349626 4.287918 6.712580 7.065757 7.431257 5.268542 7.044656 8.836573 7.824707 6.975053 7.776938 9.704027 8.492113 8.044301 2.875460 8.473201 9.355769 2.460854 2.473036 0.000000 5.352233 3.709469 6.175363 6.257884 6.928635 4.893645 6.039910 8.339690 7.017625 6.507735 6.619121 9.232343 7.524192 7.617102 2.465855 7.343888 8.917641 1.406076 2.825548 1.421204 0.000000 4.272324 3.803572 6.029064 6.653107 6.719557 4.505844 6.867715 8.079904 7.427965 6.327646 7.795555 8.951106 8.295766 7.406049 2.459439 8.466518 8.657462 2.806381 1.411958 1.417485 2.430261 0.000000 1.475594 3.713644 2.899489 4.335980 3.335080 2.529135 5.430017 3.971186 4.902755 3.932663 6.720258 4.967849 6.305588 4.935160 4.418344 7.099232 5.387270 5.812849 4.281953 6.750521 6.821210 5.583392 0.000000 6.771173 5.805921 8.229904 8.566273 8.923365 6.776126 8.498071 10.328838 9.291434 8.402416 9.156101 11.157186 9.898618 9.400556 4.394309 9.838147 10.741210 3.852910 3.867421 1.518859 2.556895 2.561512 8.125890 0.000000 2.642480 3.267799 1.107825 2.127666 2.144834 2.146380 3.428609 2.653927 2.559811 3.396131 4.572160 4.039526 3.967384 4.561169 4.547361 4.792321 4.823001 5.631087 5.151344 7.357106 6.933153 6.553416 2.504338 8.858472 0.000000 4.645578 3.041963 2.785980 2.175703 2.855659 3.295893 1.094246 3.813769 3.431580 2.884289 2.174939 4.590106 3.919171 3.852356 4.177168 3.442451 4.610810 4.400293 5.435948 6.720812 5.738652 6.560868 5.461190 8.153447 3.811221 0.000000 4.615574 5.168516 2.737992 3.295803 2.179003 4.147117 4.108994 1.097455 3.762486 3.435699 5.109432 2.176069 4.840829 3.915398 6.519772 5.426913 3.441519 7.502027 7.182367 9.362403 8.852441 8.586767 4.100145 10.871615 2.451077 4.321811 0.000000 4.409685 4.222316 2.738824 2.178744 3.992644 3.624870 3.435184 4.290751 1.098014 5.237218 3.913693 5.670418 2.176702 6.417508 5.439131 3.439451 6.605527 6.159822 6.289311 8.112385 7.460315 7.569394 4.486544 9.570426 2.296755 4.340442 3.719466 0.000000 3.254451 2.744745 2.799952 3.628258 2.177865 2.594442 3.549451 3.435515 5.010018 1.095822 4.882445 3.920355 6.034011 2.178365 3.547200 5.984818 3.443654 4.347034 4.206496 5.941694 5.479364 5.366639 4.026194 7.348915 3.741544 2.770688 4.342678 5.470778 0.000000 6.775454 4.890613 4.750414 3.444246 5.098044 5.353920 2.173995 5.720207 3.911738 5.335325 1.096057 6.467618 3.437012 6.130948 5.838805 2.179552 6.657758 5.577036 7.243959 8.027726 6.779326 8.197393 7.591672 9.333460 5.545906 2.500984 5.917576 5.009746 5.252655 0.000000 6.263303 6.837641 4.730599 5.340579 3.451113 5.924066 5.682248 2.176235 6.061380 3.920466 6.643880 1.095942 6.976761 3.438061 8.079513 7.239916 2.180949 9.015283 8.661431 10.775263 10.302751 9.997793 5.703522 12.233965 4.736357 5.503323 2.502597 6.182104 5.016286 7.159936 0.000000 6.618083 5.702991 4.726834 3.450811 5.816786 5.565349 3.920891 6.053947 2.178672 6.902774 3.439045 7.279974 1.095975 8.001572 6.801092 2.179867 8.172953 7.050658 7.906023 9.225324 8.289003 9.026014 6.925739 10.594563 4.640537 5.015131 5.497874 2.502737 7.064876 4.346389 7.699593 0.000000 5.339482 5.247041 4.764119 5.548151 3.446797 4.960018 5.285896 3.913911 6.902703 2.175494 6.464976 3.437915 7.848481 1.095925 5.942066 7.662290 2.178588 6.620108 6.410717 7.981101 7.598210 7.415304 5.651686 9.242330 5.514893 4.383989 5.011310 7.368312 2.502612 6.613966 4.346436 8.883767 0.000000 7.562279 5.972385 5.475285 3.940692 6.242494 6.233410 3.445481 6.626961 3.442107 6.948320 2.183479 7.612633 2.180686 7.895836 6.972743 1.095971 8.201367 6.809768 8.313337 9.194927 7.996654 9.304416 8.179163 10.494514 5.864581 4.347571 6.397414 4.345956 6.989547 2.513829 8.119370 2.514656 8.588763 0.000000 6.554486 6.876335 5.485306 6.212883 3.942732 6.238371 6.157212 3.442533 7.323658 3.446106 7.217285 2.182526 8.241138 2.181566 7.861870 8.196414 1.095740 8.670535 8.361451 10.211449 9.796327 9.525152 6.342329 11.551548 5.896077 5.534207 4.347243 7.656093 4.349075 7.464114 2.515282 9.155027 2.513468 9.082166 0.000000 4.816468 2.548082 4.719052 4.427155 5.506214 3.831002 3.986303 6.852041 5.215969 5.259136 4.448827 7.794083 5.580458 6.438137 2.160970 5.239855 7.619375 1.094829 3.427340 3.459401 2.185590 3.900997 6.228908 4.740888 5.595691 3.773799 7.305968 5.864257 4.374076 4.601802 8.823214 6.430767 6.597566 5.899317 8.546845 0.000000 2.218126 2.820613 4.404474 5.385119 5.058719 2.903373 5.935410 6.306378 6.170967 4.886380 7.092580 7.217979 7.293855 6.014977 2.180914 7.706071 7.095807 3.437040 1.091548 3.459292 3.917090 2.179629 3.425127 4.740268 4.745125 5.705842 6.749675 6.134272 4.152336 7.701259 8.205531 8.025362 6.244899 8.684239 8.011820 4.327535 0.000000 6.384451 4.565674 6.986551 6.886066 7.727496 5.809273 6.499221 9.127145 7.600623 7.278143 6.883756 9.996529 7.933919 8.341688 3.454321 7.601443 9.650144 2.168718 3.922765 2.180873 1.097246 3.428105 7.857317 2.760324 7.787760 6.201472 9.641321 8.130287 6.250020 6.900036 11.064300 8.676281 8.272797 8.129981 10.502310 2.516845 5.014308 0.000000 4.715633 4.704379 6.757814 7.521489 7.393653 5.222295 7.832991 8.703278 8.270633 6.991590 8.814889 9.532105 9.208234 7.997717 3.447942 9.461353 9.220263 3.903740 2.168417 2.174043 3.426617 1.097372 5.862306 2.763763 7.180273 7.519824 9.205860 8.311662 6.075274 9.250078 10.556291 9.905466 7.973091 10.321762 10.049776 4.998305 2.499126 4.338102 0.000000 2.139174 4.100229 3.019348 4.249871 3.755496 2.911314 5.517842 4.210735 4.492142 4.639350 6.688018 5.351943 5.873536 5.694218 4.892030 6.844688 6.004615 6.229412 4.856983 7.267781 7.275352 6.150359 1.106170 8.647050 2.275260 5.761755 4.048556 3.863687 4.805008 7.651348 5.972317 6.347314 6.510242 7.891200 6.987041 6.569150 4.066979 8.280881 6.454109 0.000000 2.143328 4.061621 2.753385 4.261466 2.683519 2.824491 5.271555 3.096517 4.963891 3.295982 6.607398 3.952079 6.369040 4.107699 4.937269 7.081367 4.393304 6.285565 4.951134 7.397026 7.372228 6.281224 1.104305 8.800597 2.417450 5.212219 3.335165 4.643656 3.651277 7.436721 4.663400 7.052842 4.895594 8.172492 5.317181 6.594855 4.157480 8.377703 6.605950 1.814873 0.000000 2.052131 4.420475 3.964883 5.405345 4.283082 3.378858 6.455019 4.884786 5.966537 4.672341 7.758444 5.725951 7.360384 5.543518 4.846885 8.158452 6.022237 6.271224 4.379271 6.820009 7.112434 5.528051 1.100705 8.086034 3.601552 6.414436 5.059442 5.508456 4.679631 8.602814 6.428016 7.951929 6.135450 9.234433 6.890245 6.836485 3.365640 8.189088 5.598655 1.799978 1.802801 0.000000 6.924650 6.322314 8.655897 9.150776 9.312313 7.149243 9.199548 10.691172 9.878556 8.784361 9.957131 11.493401 10.589431 9.743103 4.909855 10.629329 11.065989 4.640798 4.079779 2.180683 3.475695 2.669612 8.180419 1.103715 9.206756 8.844423 11.236054 10.063365 7.756502 10.197819 12.557821 11.272007 9.568808 11.339287 11.853857 5.616909 4.760644 3.830817 2.409603 8.732117 8.892727 7.991501 0.000000 7.351885 6.279266 8.711502 8.911523 9.541261 7.289540 8.850590 10.943462 9.501200 9.130620 9.379469 11.853830 9.996880 10.202931 4.903214 9.941827 11.521521 4.220400 4.505270 2.180121 2.895522 3.281580 8.709049 1.106831 9.300829 8.613802 11.411761 9.769620 8.094111 9.557180 12.921083 10.610895 10.108012 10.519270 12.373591 4.998576 5.399478 2.847410 3.512785 9.117458 9.446849 8.711273 1.784767 0.000000 7.405745 6.279769 8.715593 9.008394 9.279059 7.314060 8.782162 10.692267 9.828229 8.619373 9.401518 11.425706 10.387446 9.512338 4.907706 10.190392 10.893275 4.202097 4.529561 2.180961 2.866526 3.310390 8.787922 1.106502 9.438232 8.333266 11.312383 10.202260 7.534754 9.457350 12.516487 11.140617 9.240584 10.812466 11.640552 4.970469 5.434531 2.792101 3.558370 9.381925 9.367283 8.778926 1.785562 1.778814 0.000000 0.3120796 0.1503831 0.1225768 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= 271 271 271 271 273 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14939 LenP2D= 46445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.04D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 271 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.166377285367 -979.258625057279 -0.092247771911 -979.454684446163 -0.196059388885 -978.617206564389 0.837477881774 -979.463658693941 -0.846452129551 -979.558016326931 -0.094357632991 -979.558947560500 -0.000931233569 -979.559261629232 -0.000314068732 -979.559294168593 -0.000032539362 -979.559391232590 -0.000097063997 -979.559391023477 0.000000209114 -979.559391744116 -0.000000720639 -979.559392050825 -0.000000306709 -979.559392107690 -0.000000056865 -979.559392109311 -0.000000001621 -979.559392109507 -0.000000000196 -979.559392109536 -0.000000000029 -979.559392109486 0.000000000050 -979.559392109 18 9.755230469916e+02 -6.092216277641e+03 2.230093276491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.12860176e-01 8.12232718e-01 -4.69771486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005742723 0.001955705 -0.002212511 -0.000148989 -0.010733021 0.009718783 -0.000641123 -0.002829399 -0.013268513 -0.002671878 0.005841808 -0.007293705 -0.002280857 0.000463070 -0.007754296 -0.009948384 -0.006690214 0.004661708 -0.002821657 0.004423271 0.006563229 0.002424785 -0.000473174 -0.002185866 0.000223377 0.001063454 -0.001824482 -0.006982368 -0.001318016 0.004454082 -0.001641387 -0.000549912 0.008963565 0.010100401 0.001530057 -0.003937974 0.003883809 -0.007712680 -0.006784446 -0.003222360 0.003731556 0.008919810 0.022482702 -0.004526425 0.000334798 0.002635425 -0.009493700 0.001643044 0.005558476 0.006962146 0.005956308 0.002956123 -0.002725281 0.002393113 -0.000887406 0.010821133 -0.011823556 -0.007923484 0.001222115 0.001142535 -0.001620253 -0.002370310 0.003248113 -0.000720334 0.000783499 -0.001185829 -0.005852038 0.008864578 -0.004403586 -0.010765907 0.000443790 0.001834465 -0.000254197 -0.002216791 0.012472934 -0.000092627 0.000908529 0.001186746 0.000860341 -0.002537298 -0.005136520 0.000219885 0.003069414 -0.005933160 -0.003308567 -0.000640763 -0.000560104 -0.000424376 -0.001574549 0.004715727 0.004420706 0.001346199 -0.001498082 0.001941666 -0.003584641 -0.003524564 -0.001412486 0.001915372 0.003765158 0.001532553 -0.005292715 0.001259143 0.002923517 0.003503557 0.002548839 0.003671340 -0.000704431 -0.000510526 0.000059818 -0.002107589 0.002235086 -0.003069359 -0.003042722 0.003998970 -0.004167641 0.003096510 -0.002370941 0.006071922 0.001121922 -0.007131881 0.005426693 0.004065488 -0.000156467 0.004504284 0.004933243 -0.004600185 -0.000898557 0.003159230 -0.003081116 -0.002823794 -0.004319940 0.000241793 -0.001575071 0.000217926 0.004920360 0.022482702 0.005076413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.570248029681 -979.570332917928 -0.000084888247 -979.570332871844 0.000000046084 -979.570394204852 -0.000061333008 -979.570394152941 0.000000051912 -979.570394670877 -0.000000517936 -979.570394806445 -0.000000135568 -979.570394827452 -0.000000021007 -979.570394828231 -0.000000000779 -979.570394828347 -0.000000000116 -979.570394828371 -0.000000000024 -979.570394828 11 9.744296308092e+02 -6.045045116698e+03 2.207189081026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795630 -13.981297 -9.990999 -9.953895 -9.929457 -9.927504 -9.922853 -9.912005 -9.910467 -9.909189 -9.909119 -9.908839 -9.905862 -9.905380 -9.900204 -9.899853 -9.898997 -9.897674 -9.894409 -9.892350 -9.891759 -9.889816 -9.889065 -9.885773 -0.967451 -0.838640 -0.787089 -0.769740 -0.761098 -0.724749 -0.689023 -0.677173 -0.671475 -0.665884 -0.661838 -0.651542 -0.631125 -0.607918 -0.553796 -0.545801 -0.540525 -0.536090 -0.533909 -0.517865 -0.492707 -0.476294 -0.466007 -0.455627 -0.431224 -0.422649 -0.414572 -0.409935 -0.403472 -0.400556 -0.394604 -0.392026 -0.382838 -0.376370 -0.370314 -0.368894 -0.365749 -0.365320 -0.358542 -0.351624 -0.336479 -0.332490 -0.326609 -0.316097 -0.312787 -0.306588 -0.302610 -0.299150 -0.294782 -0.292249 -0.286680 -0.270907 -0.246625 -0.229478 -0.226629 -0.219287 -0.213544 -0.212183 -0.196746 -0.184528 -0.056470 -0.044464 -0.042377 -0.028734 -0.026212 -0.023844 0.019494 0.036403 0.072260 0.090127 0.093469 0.093757 0.101170 0.103810 0.109317 0.116124 0.120465 0.127568 0.130408 0.135353 0.137545 0.140944 0.144520 0.148141 0.152703 0.160662 0.163213 0.165562 0.167774 0.170081 0.174966 0.182717 0.187667 0.192262 0.194490 0.202659 0.204325 0.210834 0.215459 0.223355 0.224773 0.232963 0.237044 0.246302 0.255360 0.257478 0.263758 0.268617 0.273618 0.274458 0.285228 0.285997 0.290281 0.294770 0.303358 0.309604 0.317074 0.320556 0.327915 0.333338 0.338710 0.343554 0.344458 0.348404 0.353906 0.355579 0.357242 0.363727 0.368003 0.371877 0.375731 0.381237 0.384026 0.390850 0.394657 0.396122 0.400880 0.403135 0.406708 0.407342 0.413728 0.415283 0.419075 0.426318 0.431819 0.435431 0.437594 0.443014 0.445603 0.448602 0.460055 0.464718 0.470596 0.478511 0.484561 0.504196 0.508498 0.516087 0.517693 0.525568 0.537314 0.548627 0.567550 0.574828 0.577591 0.603166 0.613898 0.616837 0.627128 0.633284 0.638771 0.641971 0.644378 0.666035 0.674269 0.676001 0.687305 0.703828 0.714947 0.729199 0.740005 0.748125 0.749654 0.764584 0.794264 0.822058 0.840461 0.858681 0.883281 0.892074 0.898918 0.915247 0.918692 0.923158 0.931602 0.940772 0.943396 0.948655 0.971085 0.978997 0.993654 0.995606 1.017567 1.037907 1.043201 1.057705 1.061952 1.066308 1.071120 1.079512 1.094464 1.112439 1.128018 1.136820 1.140500 1.164572 1.178573 1.191999 1.204285 1.227462 1.254431 1.269416 1.287089 1.293438 1.319956 1.365947 1.373863 1.399888 1.432064 1.484453 1.521395 1.541827 1.572873 1.793944 22.288455 22.334482 22.388903 22.504309 22.528849 22.555611 22.565115 22.567390 22.570947 22.584420 22.590470 22.629040 22.649380 22.666583 22.670718 22.687097 22.697259 22.720202 22.729166 22.776045 22.793337 22.797095 31.600598 41.557928 29.116220 22.043954 15.956509 15.958219 15.954954 15.956725 15.955112 15.954792 15.955744 15.955033 15.955432 15.956042 15.956593 15.954305 15.954704 15.955736 15.956236 15.955749 15.954222 15.954871 15.954878 15.954216 15.954340 15.956152 2.491567 2.026136 1.474229 1.491441 1.534950 1.519117 1.594044 1.604547 1.625443 1.617651 1.601578 1.643872 1.612676 1.588670 1.451817 1.536019 1.479807 1.480410 1.509172 1.501705 1.537169 1.359581 1.027011 1.163026 1.285899 1.307742 1.235468 1.277293 1.337527 1.357160 1.363119 1.280456 1.283684 1.188745 1.302275 1.269138 1.173422 0.970024 1.197563 1.342909 1.245768 1.182501 1.066996 1.093082 1.479532 1.402479 1.366501 1.328769 1.399076 1.449332 1.461300 1.810398 1.680514 1.148032 1.247046 1.174944 1.133192 1.316912 1.877025 1.526618 1.652283 1.416218 1.392349 1.404124 1.452023 1.381979 1.798233 2.001862 1.248506 1.287076 1.593197 1.278743 1.365054 1.139236 1.162205 1.569325 1.333280 1.375172 1.240033 1.293375 1.138893 1.210198 1.136581 1.178502 1.322676 1.107229 1.340287 1.207253 1.529515 1.395206 1.446904 1.656887 0.940950 1.641106 1.150806 1.516772 1.235329 1.090897 1.163448 1.520866 1.125619 1.238711 1.215188 1.287058 1.435686 1.266531 1.278288 1.313007 1.354388 1.406331 1.538465 1.519689 1.389631 1.402561 1.516789 1.552590 1.636640 1.588675 1.324971 1.618577 1.651488 1.650316 1.513245 1.531653 1.674079 1.434093 1.993021 1.536121 1.836241 1.741280 1.785051 1.746498 1.690650 1.758715 1.944236 1.831937 1.673027 1.717074 1.991576 1.895651 1.691485 1.845501 1.700468 2.079388 1.946695 1.899591 2.039210 1.856169 1.869628 1.703060 2.058956 2.114494 1.800051 1.786804 2.052242 2.004050 1.867600 1.998464 2.099890 1.898741 2.114918 2.321526 2.205128 2.214283 2.079422 2.299564 2.263978 2.466861 2.565733 2.486166 3.014506 2.701510 2.695280 2.137531 1.988976 2.272319 2.099123 2.597488 2.389469 2.732785 2.540026 2.306643 2.459961 2.508365 2.300163 2.519462 2.363226 2.720145 2.848206 2.603382 3.107632 2.807260 2.896583 2.793738 2.928339 2.778349 2.940114 2.792364 2.823775 2.980003 2.861509 2.953729 2.947616 3.040610 2.828096 3.013821 2.896913 2.770966 2.581057 2.897019 2.772912 2.720178 2.647185 2.739949 2.720791 2.765805 2.665056 2.625952 2.643837 2.717256 2.781226 2.765295 2.782073 2.834589 2.873311 2.776603 2.868325 2.826920 3.020772 2.986516 2.989091 3.088765 3.999256 5.431854 57.409441 57.409845 57.405223 57.396027 57.404757 57.405496 57.410101 57.408982 57.404468 57.403943 57.407722 57.399567 57.397564 57.385166 57.394042 57.398933 57.398487 57.395438 57.392070 57.383730 57.382917 57.383942 80.068100 105.841820 9.744296308092D+02 PT6576.500S 2018-03-15T18:43:48.000+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 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.278589 -0.069804 -0.503070 0.541004 0.466211 0.155549 -0.312685 -0.431672 -0.483812 -0.379295 -0.262256 -0.228254 -0.232681 -0.246480 0.150744 -0.249117 -0.249813 -0.387404 -0.288144 0.472311 -0.345742 -0.450132 -0.517184 -0.825497 0.202843 0.241246 0.238915 0.228425 0.268261 0.226798 0.229297 0.226107 0.232074 0.229474 0.233367 0.256710 0.291065 0.232851 0.232609 0.214346 0.251317 0.236521 0.224865 0.230419 0.228304 0.00000 -9.92750 -9.92285 -9.91200 -9.91047 -9.90919 -9.90912 -9.90884 -9.90586 -9.90538 -9.90020 -9.89985 -9.89900 -9.89767 -9.89441 -9.89235 -9.89176 -9.88982 -9.88906 -9.88577 -0.96745 -0.83864 -0.78709 -0.76974 -0.76110 -0.72475 -0.68902 -0.67717 -0.67148 -0.66588 -0.66184 -0.65154 -0.63113 -0.60792 -0.55380 -0.54580 -0.54053 -0.53609 -0.53391 -0.51786 -0.49271 -0.47629 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85931 0.94588 0.89994 1.18047 1.11704 1.12032 0.38787 0.32232 0.31970 1.15955 0.83045 0.86695 0.72579 0.96710 1.03924 0.98101 -0.00686 0.27553 0.22172 1.17424 0.81383 0.71175 0.78385 0.86040 0.88222 0.91679 0.10742 0.07000 0.18584 1.17441 0.81385 0.75478 0.40853 0.78118 0.87109 0.92220 0.17917 -0.15981 -0.28329 1.17442 0.81388 0.75275 0.42222 0.89526 0.82066 0.85502 -0.14402 0.05419 -0.08308 1.17454 0.81388 0.77771 0.39293 0.91580 0.77114 0.79337 0.01500 0.07107 0.11662 1.17439 0.81397 0.75544 0.54888 0.76081 0.92310 0.92680 0.21654 0.07541 0.14515 1.17439 0.81403 0.75070 0.55646 0.89974 0.83690 0.87689 0.09697 0.18071 0.23683 1.17439 0.81401 0.75067 0.55876 0.77815 0.90998 0.92483 0.24849 0.09862 0.21242 1.17438 0.81401 0.75140 0.56280 0.93218 0.82818 0.85650 0.20001 0.13776 0.10953 1.17441 0.81412 0.75443 0.52704 0.76494 0.90678 0.93389 0.23369 0.00096 0.13115 1.17442 0.81414 0.75536 0.52696 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0.24875 0.23599 0.51444 0.26391 0.51630 0.23930 0.51611 0.24889 0.51738 0.26210 0.51389 0.22298 0.51641 0.26119 0.51600 0.25795 0.51652 0.26086 0.51589 0.25619 0.51621 0.25830 0.51578 0.25504 0.51346 0.23150 0.51136 0.20304 0.51637 0.25685 0.51682 0.25920 0.51262 0.26812 0.51119 0.23883 0.51250 0.24627 0.51155 0.26525 0.50771 0.26225 0.50807 0.26386 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.285241 -0.060474 -0.506332 0.537877 0.438700 0.157934 -0.340498 -0.423612 -0.470327 -0.366744 -0.241407 -0.226211 -0.227659 -0.238165 0.151500 -0.245803 -0.244755 -0.379876 -0.302279 0.445583 -0.337774 -0.416353 -0.527931 -0.811703 0.221647 0.244403 0.235006 0.220519 0.263130 0.222399 0.226053 0.222622 0.227928 0.225485 0.229185 0.255044 0.285598 0.226777 0.223975 0.219260 0.249979 0.241233 0.223196 0.230042 0.228069 0.00000 4.98539088e-01 6.66550831e-01 -5.39489926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2672 1.6942 -1.3712 2.5212 -130.0835 -131.7963 -127.3735 2.1734 -6.5198 -4.3179 -0.3324 -2.0452 2.3776 2.1734 -6.5198 -4.3179 -30.8218 -31.7461 7.8586 34.4018 24.0225 17.5494 27.5564 6.0958 15.4177 22.1748 -7532.8795 -3203.8258 -1250.0082 74.2755 66.8552 -175.2874 -2.4449 157.9554 -34.2809 -1812.3069 -1566.1785 -667.0936 -27.3412 107.2460 -22.3821 0 -979.5703948 8.613E-9 1.305E-5 -0.2471454,-1.5205719,1.7677174,1.6158444,-4.8473363,-3.2102474 C01 [X(C22H21N1O1)] 0.4985391 0.6665508 -0.5394899 @ -0.000035544 0.000009638 -0.000015029 -0.000018311 0.000009803 -0.000027653 -0.000016763 -0.000011053 -0.000015384 -0.000000418 -0.000002438 0.000007309 -0.000002601 0.000016903 0.000016545 0.000054389 -0.000019659 0.000067464 -0.000003394 0.000000508 0.000004528 -0.000002225 -0.000003044 -0.000011693 0.000004507 0.000021889 -0.000007962 0.000004038 -0.000015575 0.000004980 -0.000002943 0.000007785 0.000005729 0.000003282 0.000006763 0.000003921 0.000000122 -0.000014750 0.000014063 -0.000001075 0.000001271 -0.000003595 -0.000009092 -0.000013488 -0.000000549 0.000002848 -0.000000446 -0.000014822 0.000003816 -0.000003099 -0.000004934 0.000028003 0.000005519 -0.000001879 -0.000006890 0.000004395 0.000007070 0.000008622 -0.000017676 0.000008500 -0.000025472 0.000005282 0.000000294 0.000003733 0.000008910 -0.000014179 0.000045785 -0.000024942 -0.000036593 0.000013195 0.000002765 -0.000001972 -0.000002459 -0.000003672 -0.000013120 -0.000002176 -0.000004989 -0.000003113 -0.000000855 0.000000970 0.000003593 -0.000000562 -0.000004386 0.000005565 0.000001724 0.000004208 -0.000003741 0.000001361 -0.000001825 -0.000002893 -0.000001117 0.000000113 0.000001057 -0.000000765 0.000000180 0.000001395 0.000003392 -0.000000755 -0.000000750 -0.000001182 0.000001299 0.000001003 -0.000002200 0.000000006 -0.000000244 -0.000004964 0.000000917 0.000000889 0.000003188 -0.000003597 0.000001777 0.000000925 0.000000682 -0.000004765 -0.000000581 -0.000002885 0.000006523 -0.000024070 0.000001471 0.000015911 -0.000013397 0.000014067 -0.000002727 0.000008352 0.000019094 0.000005533 -0.000005121 -0.000001870 0.000003081 -0.000001635 0.000002748 0.000001854 -0.000005471 0.000002962 -0.000000984 294.2414999999998 AuxInfo=1/0/N:24,23,16,17,11,13,12,14,7,9,8,10,21,22,18,19,20,4,5,15,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2/rA:45ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;;s18s20;s19s20;s1;s20;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271581 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:24,23,16,17,11,13,12,14,7,9,8,10,21,22,18,19,20,4,5,15,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2/rA:45ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;;s18s20;s19s20;s1;s20;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25375.inp" -scrdir="/scratch/" chk=000271581-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 000271581 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000035 0.086942 0.025846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.886687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.8560246263 282 660 282 84 84 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,23,16,17,11,13,12,14,7,9,8,10,21,22,18,19,20,4,5,15,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2/rA:45ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;;s18s20;s19s20;s1;s20;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369248 0.000000 2.528461 2.471065 0.000000 3.818664 2.877941 1.534849 0.000000 3.227372 3.387407 1.543252 2.559864 0.000000 1.424562 1.292028 1.537661 2.553889 2.540942 0.000000 4.705277 3.170210 2.578203 1.416327 3.074896 3.310987 0.000000 4.306006 4.753191 2.554900 3.309648 1.418873 3.808874 3.880203 0.000000 4.575877 3.855455 2.548668 1.416161 3.718345 3.498402 2.439063 4.150104 0.000000 3.541157 3.434746 2.590597 3.494980 1.417244 2.936300 3.549625 2.441081 4.830604 0.000000 5.987542 4.279417 3.872286 2.454195 4.418220 4.582167 1.411028 5.031661 2.815689 4.896298 0.000000 5.356147 5.822959 3.863414 4.571612 2.461198 4.961713 4.870021 1.411705 5.471887 2.824537 5.953570 0.000000 5.890183 4.813283 3.858329 2.461138 4.894078 4.723848 2.824934 5.248706 1.414026 5.897511 2.443131 6.461304 0.000000 4.761097 4.806341 3.886354 4.707940 2.457702 4.326817 4.611420 2.817999 6.005489 1.413758 5.840763 2.443081 7.000168 0.000000 2.944507 1.418108 3.844184 4.257370 4.658054 2.455287 4.411474 6.051556 5.126191 4.448615 5.369981 7.034575 5.974311 5.713035 0.000000 6.497443 4.993351 4.379329 2.844723 5.180809 5.171397 2.452324 5.624749 2.447246 5.927912 1.415279 6.673886 1.412698 6.932928 6.084230 0.000000 5.549939 5.849335 4.389621 5.154730 2.846993 5.174820 5.184533 2.448699 6.280802 2.452585 6.317593 1.414996 7.250640 1.413144 6.895373 7.269295 0.000000 4.345989 2.396973 4.829201 4.858485 5.621394 3.649157 4.660344 7.018750 5.670623 5.312372 5.322476 7.960512 6.229072 6.505089 1.424851 6.076290 7.742804 0.000000 2.905138 2.545260 4.638705 5.359739 5.359700 3.107684 5.698127 6.704721 6.171823 5.090361 6.736844 7.629564 7.144859 6.256660 1.426851 7.399823 7.440084 2.446007 0.000000 5.349626 4.287918 6.712580 7.065757 7.431256 5.268542 7.044655 8.836572 7.824708 6.975052 7.776937 9.704026 8.492113 8.044301 2.875460 8.473201 9.355769 2.460854 2.473037 0.000000 5.352234 3.709469 6.175364 6.257885 6.928635 4.893646 6.039910 8.339690 7.017626 6.507736 6.619121 9.232344 7.524192 7.617103 2.465856 7.343889 8.917642 1.406076 2.825549 1.421204 0.000000 4.272324 3.803572 6.029065 6.653108 6.719557 4.505845 6.867714 8.079903 7.427966 6.327646 7.795555 8.951106 8.295766 7.406050 2.459440 8.466519 8.657462 2.806381 1.411959 1.417485 2.430262 0.000000 1.475594 3.713644 2.899489 4.335980 3.335079 2.529135 5.430016 3.971186 4.902755 3.932662 6.720258 4.967848 6.305588 4.935159 4.418344 7.099232 5.387270 5.812849 4.281953 6.750521 6.821210 5.583392 0.000000 6.771174 5.805921 8.229904 8.566274 8.923365 6.776127 8.498071 10.328838 9.291435 8.402416 9.156101 11.157186 9.898618 9.400556 4.394309 9.838148 10.741211 3.852911 3.867422 1.518860 2.556895 2.561512 8.125890 0.000000 2.642481 3.267799 1.107826 2.127666 2.144834 2.146380 3.428608 2.653928 2.559811 3.396131 4.572161 4.039526 3.967384 4.561169 4.547360 4.792321 4.823001 5.631087 5.151344 7.357106 6.933153 6.553416 2.504338 8.858473 0.000000 4.645578 3.041963 2.785979 2.175702 2.855659 3.295892 1.094246 3.813768 3.431580 2.884289 2.174939 4.590105 3.919171 3.852356 4.177167 3.442452 4.610810 4.400292 5.435947 6.720811 5.738652 6.560867 5.461189 8.153447 3.811221 0.000000 4.615574 5.168516 2.737991 3.295802 2.179002 4.147116 4.108994 1.097455 3.762485 3.435698 5.109432 2.176068 4.840829 3.915397 6.519771 5.426913 3.441518 7.502027 7.182366 9.362403 8.852442 8.586767 4.100145 10.871615 2.451077 4.321810 0.000000 4.409685 4.222316 2.738823 2.178744 3.992644 3.624870 3.435184 4.290751 1.098014 5.237218 3.913693 5.670418 2.176702 6.417508 5.439130 3.439452 6.605527 6.159822 6.289310 8.112385 7.460315 7.569394 4.486543 9.570426 2.296755 4.340442 3.719466 0.000000 3.254450 2.744745 2.799952 3.628258 2.177865 2.594442 3.549451 3.435515 5.010019 1.095823 4.882446 3.920355 6.034011 2.178365 3.547199 5.984819 3.443655 4.347033 4.206495 5.941694 5.479364 5.366639 4.026193 7.348915 3.741545 2.770688 4.342678 5.470778 0.000000 6.775454 4.890613 4.750414 3.444246 5.098045 5.353920 2.173996 5.720206 3.911739 5.335326 1.096057 6.467618 3.437012 6.130948 5.838805 2.179551 6.657759 5.577036 7.243959 8.027727 6.779327 8.197394 7.591671 9.333460 5.545906 2.500985 5.917576 5.009746 5.252656 0.000000 6.263302 6.837641 4.730599 5.340579 3.451113 5.924065 5.682248 2.176235 6.061379 3.920465 6.643880 1.095941 6.976761 3.438061 8.079512 7.239916 2.180948 9.015282 8.661431 10.775263 10.302751 9.997792 5.703521 12.233965 4.736357 5.503323 2.502597 6.182103 5.016286 7.159936 0.000000 6.618083 5.702992 4.726833 3.450811 5.816785 5.565349 3.920892 6.053947 2.178671 6.902774 3.439045 7.279973 1.095975 8.001571 6.801092 2.179868 8.172953 7.050659 7.906023 9.225324 8.289004 9.026015 6.925738 10.594563 4.640537 5.015131 5.497874 2.502737 7.064877 4.346389 7.699592 0.000000 5.339482 5.247041 4.764119 5.548151 3.446798 4.960018 5.285896 3.913911 6.902703 2.175495 6.464977 3.437915 7.848482 1.095925 5.942066 7.662290 2.178588 6.620107 6.410717 7.981101 7.598211 7.415305 5.651686 9.242331 5.514894 4.383989 5.011310 7.368312 2.502613 6.613966 4.346436 8.883767 0.000000 7.562279 5.972385 5.475284 3.940692 6.242494 6.233409 3.445481 6.626961 3.442107 6.948320 2.183478 7.612633 2.180686 7.895835 6.972743 1.095971 8.201368 6.809768 8.313336 9.194926 7.996655 9.304416 8.179163 10.494514 5.864580 4.347571 6.397414 4.345956 6.989547 2.513828 8.119370 2.514656 8.588763 0.000000 6.554485 6.876335 5.485305 6.212882 3.942731 6.238370 6.157212 3.442533 7.323658 3.446105 7.217285 2.182526 8.241138 2.181566 7.861869 8.196414 1.095739 8.670534 8.361451 10.211448 9.796327 9.525151 6.342328 11.551548 5.896077 5.534206 4.347242 7.656093 4.349074 7.464114 2.515282 9.155027 2.513467 9.082165 0.000000 4.816467 2.548082 4.719052 4.427156 5.506214 3.831002 3.986303 6.852041 5.215970 5.259136 4.448827 7.794083 5.580458 6.438137 2.160969 5.239855 7.619376 1.094829 3.427340 3.459400 2.185590 3.900997 6.228907 4.740887 5.595691 3.773799 7.305968 5.864256 4.374077 4.601802 8.823214 6.430767 6.597566 5.899317 8.546845 0.000000 2.218126 2.820613 4.404475 5.385120 5.058719 2.903373 5.935410 6.306378 6.170968 4.886380 7.092580 7.217979 7.293855 6.014977 2.180915 7.706071 7.095807 3.437041 1.091548 3.459292 3.917091 2.179629 3.425127 4.740269 4.745125 5.705842 6.749675 6.134272 4.152336 7.701259 8.205530 8.025363 6.244900 8.684239 8.011820 4.327535 0.000000 6.384451 4.565674 6.986550 6.886066 7.727496 5.809273 6.499220 9.127145 7.600623 7.278143 6.883756 9.996528 7.933919 8.341688 3.454320 7.601443 9.650144 2.168718 3.922765 2.180873 1.097245 3.428105 7.857317 2.760325 7.787760 6.201472 9.641321 8.130286 6.250020 6.900035 11.064300 8.676281 8.272797 8.129981 10.502310 2.516845 5.014309 0.000000 4.715633 4.704379 6.757815 7.521489 7.393652 5.222296 7.832990 8.703278 8.270633 6.991589 8.814889 9.532105 9.208234 7.997717 3.447943 9.461354 9.220263 3.903740 2.168418 2.174043 3.426617 1.097372 5.862306 2.763763 7.180273 7.519823 9.205860 8.311661 6.075274 9.250078 10.556291 9.905467 7.973092 10.321762 10.049776 4.998305 2.499126 4.338103 0.000000 2.139174 4.100230 3.019348 4.249870 3.755496 2.911314 5.517841 4.210735 4.492142 4.639350 6.688018 5.351942 5.873535 5.694217 4.892030 6.844688 6.004614 6.229412 4.856983 7.267781 7.275353 6.150360 1.106170 8.647051 2.275259 5.761754 4.048555 3.863686 4.805008 7.651348 5.972317 6.347313 6.510242 7.891199 6.987040 6.569149 4.066979 8.280881 6.454110 0.000000 2.143328 4.061621 2.753385 4.261466 2.683519 2.824491 5.271554 3.096517 4.963891 3.295982 6.607398 3.952079 6.369040 4.107699 4.937269 7.081367 4.393304 6.285565 4.951134 7.397026 7.372229 6.281225 1.104304 8.800598 2.417450 5.212219 3.335165 4.643655 3.651278 7.436722 4.663399 7.052842 4.895594 8.172491 5.317181 6.594855 4.157480 8.377703 6.605950 1.814873 0.000000 2.052131 4.420475 3.964884 5.405344 4.283081 3.378858 6.455018 4.884785 5.966537 4.672341 7.758444 5.725951 7.360383 5.543518 4.846885 8.158452 6.022237 6.271224 4.379271 6.820009 7.112435 5.528051 1.100705 8.086034 3.601552 6.414436 5.059442 5.508455 4.679631 8.602814 6.428016 7.951928 6.135450 9.234433 6.890244 6.836485 3.365640 8.189088 5.598655 1.799978 1.802801 0.000000 6.924650 6.322313 8.655897 9.150776 9.312312 7.149243 9.199547 10.691171 9.878555 8.784360 9.957131 11.493400 10.589430 9.743102 4.909855 10.629328 11.065989 4.640797 4.079779 2.180683 3.475695 2.669611 8.180419 1.103714 9.206756 8.844422 11.236053 10.063364 7.756501 10.197819 12.557820 11.272007 9.568809 11.339286 11.853856 5.616908 4.760643 3.830817 2.409603 8.732117 8.892727 7.991501 0.000000 7.351884 6.279265 8.711502 8.911523 9.541260 7.289540 8.850589 10.943461 9.501200 9.130620 9.379468 11.853829 9.996880 10.202931 4.903214 9.941827 11.521521 4.220399 4.505270 2.180120 2.895521 3.281580 8.709048 1.106830 9.300828 8.613801 11.411760 9.769619 8.094110 9.557180 12.921082 10.610895 10.108012 10.519269 12.373590 4.998575 5.399477 2.847410 3.512784 9.117458 9.446848 8.711272 1.784766 0.000000 7.405745 6.279769 8.715593 9.008394 9.279058 7.314061 8.782161 10.692266 9.828229 8.619373 9.401517 11.425706 10.387445 9.512338 4.907706 10.190392 10.893275 4.202096 4.529561 2.180961 2.866525 3.310390 8.787922 1.106502 9.438232 8.333265 11.312382 10.202260 7.534754 9.457350 12.516486 11.140617 9.240584 10.812466 11.640552 4.970469 5.434531 2.792101 3.558370 9.381925 9.367284 8.778926 1.785561 1.778813 0.000000 C22H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:24,23,16,17,11,13,12,14,7,9,8,10,21,22,18,19,20,4,5,15,3,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.2/rA:45ON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s11s13;s12s14;s15;s15;;s18s20;s19s20;s1;s20;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3120796 0.1503832 0.1225768 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= 17391 NPrTT= 88977 LenC2= 14939 LenP2D= 46445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.04D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.202858722042 -979.277067556105 -0.074208834063 -979.459229092347 -0.182161536241 -978.731044024658 0.728185067689 -979.496047132062 -0.765003107404 -979.568163116796 -0.072115984734 -979.570080879436 -0.001917762640 -979.570321729816 -0.000240850380 -979.570390526289 -0.000068796473 -979.570394539020 -0.000004012732 -979.570404325621 -0.000009786600 -979.570404596176 -0.000000270555 -979.570404652113 -0.000000055937 -979.570404888415 -0.000000236303 -979.570404926500 -0.000000038085 -979.570404927594 -0.000000001094 -979.570404927707 -0.000000000113 -979.570404927712 -0.000000000005 -979.570404928 18 9.744295001376e+02 -6.045044743291e+03 2.207188813599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490433. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 6.15D+02 1.69D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.28D+02 1.89D+00. 135 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.88D-01 6.91D-02. 135 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.18D-04 1.28D-03. 95 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.35D-08 1.57D-05. 9 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.33D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.10D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.681 -8.470 244.443 26.569 -6.860 205.653 526.092 -15.073 441.726 85.583 -30.227 430.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5451.700S 2018-03-15T19:06:40.000+01:00 -18.79563 -13.98131 -9.99100 -9.95389 -9.92945 -9.92751 -9.92285 -9.91201 -9.91047 -9.90919 -9.90912 -9.90884 -9.90586 -9.90538 -9.90021 -9.89985 -9.89900 -9.89768 -9.89442 -9.89235 -9.89176 -9.88981 -9.88907 -9.88577 -0.96745 -0.83865 -0.78709 -0.76974 -0.76110 -0.72475 -0.68903 -0.67717 -0.67147 -0.66588 -0.66184 -0.65154 -0.63113 -0.60792 -0.55380 -0.54580 -0.54053 -0.53609 -0.53391 -0.51787 -0.49271 -0.47629 -0.46601 -0.45563 -0.43122 -0.42265 -0.41457 -0.40994 -0.40347 -0.40056 -0.39461 -0.39203 -0.38284 -0.37637 -0.37031 -0.36889 -0.36575 -0.36532 -0.35855 -0.35163 -0.33648 -0.33249 -0.32661 -0.31610 -0.31279 -0.30659 -0.30261 -0.29915 -0.29478 -0.29225 -0.28668 -0.27091 -0.24663 -0.22948 -0.22663 -0.21929 -0.21355 -0.21218 -0.19675 -0.18453 -0.05647 -0.04446 -0.04238 -0.02874 -0.02621 -0.02385 0.01949 0.03640 0.07226 0.09013 0.09347 0.09375 0.10117 0.10382 0.10931 0.11612 0.12047 0.12757 0.13041 0.13535 0.13755 0.14094 0.14452 0.14814 0.15270 0.16066 0.16321 0.16556 0.16778 0.17008 0.17496 0.18272 0.18767 0.19226 0.19448 0.20266 0.20432 0.21085 0.21546 0.22336 0.22479 0.23294 0.23703 0.24629 0.25536 0.25747 0.26376 0.26860 0.27360 0.27446 0.28523 0.28599 0.29028 0.29474 0.30336 0.30960 0.31707 0.32054 0.32790 0.33333 0.33870 0.34353 0.34444 0.34839 0.35390 0.35558 0.35725 0.36372 0.36800 0.37188 0.37572 0.38124 0.38401 0.39082 0.39465 0.39612 0.40086 0.40313 0.40671 0.40733 0.41372 0.41526 0.41910 0.42629 0.43183 0.43540 0.43759 0.44302 0.44560 0.44860 0.46005 0.46472 0.47060 0.47850 0.48456 0.50420 0.50849 0.51607 0.51770 0.52556 0.53730 0.54862 0.56753 0.57485 0.57758 0.60317 0.61390 0.61683 0.62712 0.63327 0.63876 0.64197 0.64438 0.66599 0.67421 0.67597 0.68732 0.70383 0.71496 0.72918 0.74001 0.74812 0.74963 0.76457 0.79428 0.82205 0.84046 0.85868 0.88329 0.89206 0.89891 0.91526 0.91869 0.92317 0.93160 0.94078 0.94340 0.94865 0.97108 0.97899 0.99366 0.99560 1.01755 1.03790 1.04320 1.05768 1.06193 1.06630 1.07112 1.07950 1.09445 1.11243 1.12801 1.13679 1.14050 1.16456 1.17857 1.19200 1.20428 1.22745 1.25443 1.26942 1.28708 1.29342 1.31993 1.36594 1.37387 1.39989 1.43206 1.48445 1.52139 1.54183 1.57287 1.79396 22.28845 22.33448 22.38890 22.50431 22.52885 22.55561 22.56511 22.56739 22.57095 22.58442 22.59047 22.62904 22.64938 22.66658 22.67072 22.68709 22.69726 22.72020 22.72916 22.77604 22.79334 22.79709 31.60058 41.55793 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.285206 -0.060454 -0.506343 0.537945 0.438684 0.157924 -0.340576 -0.423602 -0.470312 -0.366747 -0.241437 -0.226209 -0.227626 -0.238216 0.151319 -0.245782 -0.244709 -0.379843 -0.302177 0.445532 -0.337726 -0.416336 -0.527947 -0.811718 0.221665 0.244402 0.235008 0.220514 0.263151 0.222408 0.226058 0.222617 0.227934 0.225483 0.229157 0.255015 0.285620 0.226770 0.223967 0.219266 0.249962 0.241225 0.223205 0.230051 0.228083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.285206 -0.060454 -0.284677 0.537945 0.438684 0.157924 -0.096174 -0.188595 -0.249798 -0.103597 -0.019028 -0.000152 -0.005010 -0.010282 0.151319 -0.020298 -0.015552 -0.124828 -0.016557 0.445532 -0.110956 -0.192369 0.182506 -0.130379 0.00000 5.52900641e-01 -6.47316600e-01 5.09248665e-01 3.16681226e+02 -8.47032817e+00 2.44442766e+02 2.65689424e+01 -6.86032070e+00 2.05652577e+02 -4.5533 -3.3920 -0.0005 -0.0003 0.0006 9.0301 20.6756 24.6749 29.3155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4866 24.5607 29.2825 34.0811 38.6343 48.1344 55.7702 61.2746 102.5377 110.3369 122.2035 190.8523 193.3041 204.0884 211.8077 226.4586 248.4504 279.9770 282.9929 362.9210 370.1075 386.0535 402.6906 403.0611 416.3652 467.3245 487.0871 504.8841 520.5887 578.5667 610.2315 616.5012 621.3101 637.9357 643.4076 685.9684 699.1051 706.2945 708.5860 730.1697 752.7186 757.7696 801.5139 830.0988 842.5302 844.1372 849.3091 851.3691 858.2937 880.2966 923.3979 930.2618 967.7128 969.2282 980.7219 981.7956 982.6628 989.4250 989.5597 991.7644 995.3248 998.5769 1010.5991 1026.9352 1027.9826 1045.6429 1055.6731 1080.2067 1086.2284 1099.5051 1116.2687 1144.7182 1170.2474 1172.3524 1177.4040 1183.2210 1189.1014 1191.3775 1203.7363 1220.7286 1227.3899 1249.1256 1284.2135 1302.5238 1331.7120 1337.5452 1354.3181 1380.7618 1387.7253 1395.8518 1412.0380 1429.0540 1439.1686 1441.1406 1468.4905 1470.4285 1471.8007 1473.1053 1480.2426 1482.7715 1495.9275 1563.3014 1591.5445 1595.7056 1609.1076 1613.0320 1615.5593 1669.1284 2972.9247 2974.8234 2992.7484 3049.6075 3075.3417 3081.7045 3106.8866 3115.0645 3117.4975 3117.7277 3120.6479 3123.7179 3125.7898 3136.9739 3137.2466 3147.5405 3152.9922 3159.4292 3163.5648 3165.2930 3192.7253 4.4957 3.9391 2.8724 3.7121 1.2262 4.8009 3.7523 4.5552 4.2204 2.9213 4.4274 4.1480 1.1871 4.4537 4.3763 4.5234 4.6010 4.1347 4.4503 3.4959 3.9858 4.6238 2.7891 2.8402 2.9476 4.1873 4.3482 3.5975 3.2712 4.8732 5.8498 6.4352 6.4680 5.5349 5.6917 7.5196 1.7432 1.8492 4.8195 2.8985 1.8664 2.2394 4.8770 3.5707 1.5184 1.2879 1.2645 3.8528 1.3015 2.9191 1.8868 1.4745 1.3883 1.3552 1.8030 1.3920 1.3957 1.5343 4.7222 3.7227 4.0418 1.3498 2.7885 2.3588 2.1705 1.5536 3.2770 1.6376 1.5983 1.2518 1.2990 1.4779 1.0645 1.0744 2.1154 1.3202 1.1429 1.1184 2.1029 2.2487 5.5708 1.6537 1.4931 1.3298 1.2775 1.2862 4.6360 7.7089 6.6415 1.2364 3.4063 1.1504 2.1898 2.0912 1.0618 1.0467 1.0581 1.1153 2.1924 2.2867 2.6083 5.8294 6.1056 6.0725 6.0164 6.2122 6.3409 10.8277 1.0372 1.0318 1.0809 1.0975 1.1037 1.0985 1.0879 1.0875 1.0932 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