Gaussian 09 GINC-KIMIK2072 CBGUSER 000259425 EM64L-G09RevD.01 21-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 232.19529999999992 0 1 AuxInfo=1/0/N:3,4,19,18,5,6,16,17,15,13,14,7,8,9,12,10,11,2,1/E:(1,2)(5,6)(12,13)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:39NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12055.inp" -scrdir="/scratch/" chk=000259425.chk nprocshared=4 mem=3GB #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 000259425 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 7 8 9 4 5 20 21 6 22 23 7 24 25 8 26 27 28 29 30 31 10 32 11 13 12 14 15 17 16 33 18 34 16 35 36 19 37 19 38 39 1.3541 1.499 1.4951 1.3065 1.5345 1.5328 1.1082 1.1061 1.5326 1.108 1.1102 1.5349 1.1103 1.1075 1.5387 1.1088 1.1084 1.1161 1.1117 1.1129 1.1142 1.4784 1.0956 1.4414 1.3792 1.4199 1.4313 1.4313 1.432 1.4226 1.0907 1.3728 1.0893 1.3717 1.0881 1.0891 1.372 1.0888 1.4247 1.0882 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 7 1 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 2 2 10 9 9 11 10 10 12 11 11 15 10 10 16 11 11 18 12 12 16 13 13 15 12 12 19 14 14 19 17 17 18 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 7 8 8 9 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 10 32 32 11 13 13 12 14 14 15 17 17 16 33 33 18 34 34 16 35 35 15 36 36 19 37 37 19 38 38 18 39 39 111.7651 122.4302 114.6663 123.3165 112.2407 109.1547 110.3982 108.8586 110.341 105.6128 114.1555 109.4038 109.5064 108.6298 109.3995 105.3734 113.6479 109.6716 109.6658 109.1876 108.7435 105.6081 115.5468 109.3709 108.4434 108.0097 109.5995 105.3948 115.5784 107.3201 106.812 109.2894 110.6017 106.842 117.5445 106.9165 107.1121 109.4262 109.3916 105.8103 118.0954 126.9388 114.9627 119.3178 120.6387 120.0298 118.7499 122.6169 118.6299 119.7219 119.3897 120.8876 120.7178 120.2963 118.9855 120.8459 118.8161 120.3355 120.2839 118.7161 120.9996 120.4852 118.5745 120.9401 120.5702 118.5436 120.8861 120.3814 120.8848 118.7336 120.1751 120.9976 118.8271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 32 32 9 9 13 13 9 9 11 11 10 10 14 14 10 10 12 12 11 11 17 17 11 11 15 15 10 10 33 33 11 11 34 34 12 12 35 35 12 12 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 9 9 5 28 29 5 28 29 6 30 31 6 30 31 10 32 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 11 13 11 13 12 14 12 14 16 33 16 33 15 17 15 17 18 34 18 34 16 35 16 35 19 37 19 37 15 36 15 36 19 38 19 38 13 36 13 36 18 39 18 39 17 39 17 39 -160.0899 -18.2698 71.2254 -50.9759 -165.2605 -73.7367 164.062 49.7774 -57.3198 179.2652 66.2109 83.5039 -39.9111 -152.9653 -171.2398 8.0893 90.0171 -148.0341 -33.0122 -149.2044 -27.2555 87.7663 -33.5377 88.4112 -156.567 -72.7958 49.7225 165.2657 166.255 -71.2267 44.3165 50.7909 173.3092 -71.1476 -45.2665 76.8263 -168.7245 -167.6396 -45.5468 68.9024 77.8208 -160.0864 -45.6372 56.3601 177.5054 -65.1398 -66.4246 54.7207 172.0755 178.8089 -60.0458 57.309 -31.0767 91.0587 -153.4476 -153.8936 -31.7582 83.7355 91.7712 -146.0935 -30.5998 -135.8704 45.477 44.7211 -133.9315 -177.4304 3.244 1.2306 -178.095 177.7896 -2.4212 -0.8535 178.9358 -0.6846 179.6247 178.6681 -1.0226 -179.8216 0.7496 0.8521 -178.5767 -0.2437 179.9893 179.4423 -0.3247 0.512 -179.591 -179.175 0.722 -0.0952 -179.9568 -179.8872 0.2512 -0.1489 -179.9809 179.2713 -0.5607 0.6481 -179.4936 -179.5902 0.2681 0.2016 -179.9793 -179.6929 0.1262 -0.3882 179.7888 179.4474 -0.3756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10698 LenP2D= 34635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.16D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00312 0.00426 0.00545 0.00658 0.01468 0.01520 0.01667 0.01708 0.01712 0.01850 0.01935 0.01968 0.01995 0.02057 0.02088 0.02098 0.02135 0.02154 0.02170 0.02209 0.02273 0.02301 0.02466 0.03310 0.03499 0.03654 0.03945 0.04313 0.04572 0.04736 0.04884 0.04946 0.05545 0.05757 0.06021 0.07159 0.07706 0.08502 0.08634 0.08653 0.08840 0.09219 0.09510 0.09990 0.12415 0.12662 0.13037 0.14874 0.15126 0.15931 0.15994 0.16000 0.16002 0.16003 0.16058 0.16160 0.16534 0.21113 0.21951 0.21997 0.22114 0.22561 0.22855 0.23500 0.23942 0.24495 0.24899 0.27370 0.27484 0.28252 0.28343 0.28412 0.29732 0.30908 0.31298 0.31999 0.32107 0.32301 0.32413 0.32530 0.32566 0.32697 0.32736 0.32792 0.32810 0.32827 0.32863 0.33192 0.34333 0.34745 0.34840 0.34915 0.34965 0.35002 0.35027 0.35077 0.36265 0.37365 0.38681 0.39510 0.39773 0.41169 0.42211 0.44151 0.48073 0.48545 0.49388 0.50356 0.55082 0.65769 RFO step: Lambda=-5.61238434D-07. 1 2 3 0.00214998 0.00000284 0.00000000 0.00000108 0.00000058 0.00000058 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 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 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 2.58018 2.78900 2.79342 2.51141 2.94004 2.93006 2.09281 2.09904 2.93098 2.09301 2.09393 2.92699 2.09386 2.09624 2.95088 2.09404 2.09173 2.08489 2.09260 2.08671 2.09498 2.77769 2.07803 2.75118 2.66854 2.74743 2.71561 2.70622 2.71313 2.68430 2.06774 2.64114 2.06811 2.64285 2.07200 2.07103 2.63578 2.07297 2.70170 2.07105 2.07045 2.00879 2.17231 2.06001 2.11878 1.98265 1.89574 1.92261 1.88246 1.92475 1.85019 2.02083 1.91076 1.89009 1.87811 1.90299 1.85411 2.00126 1.89590 1.91796 1.89434 1.88312 1.86661 1.99513 1.91389 1.89056 1.87391 1.92828 1.85723 1.98636 1.87243 1.87989 1.91923 1.91449 1.88850 2.01070 1.84629 1.90322 1.91190 1.92360 1.86105 2.09515 2.12437 2.06361 2.11329 2.09779 2.07211 2.07636 2.15438 2.05245 2.09291 2.08552 2.10475 2.12482 2.05776 2.10060 2.12300 2.09496 2.06522 2.09695 2.07731 2.10893 2.10320 2.08298 2.09700 2.11612 2.06584 2.10123 2.10213 2.09296 2.08809 2.08715 2.10350 2.09253 -2.93988 -0.11321 1.50115 -0.62604 -2.65553 -1.34694 2.80906 0.77956 -1.28282 2.88591 0.89022 1.53539 -0.57907 -2.57475 -3.08297 0.04712 1.53400 -2.62307 -0.60864 -2.65449 -0.52837 1.48607 -0.63514 1.49098 -2.77777 -1.18199 0.94029 2.97685 2.99898 -1.16192 0.87464 0.98598 3.10827 -1.13835 -0.79542 1.30963 -2.95347 -2.93886 -0.83380 1.18628 1.34038 -2.83774 -0.81766 0.90975 3.01083 -1.19748 -1.21339 0.88768 2.96257 3.05299 -1.12913 0.94576 -0.51428 1.56415 -2.67662 -2.64140 -0.56297 1.47944 1.62336 -2.58140 -0.53899 -3.08495 0.05427 0.06775 -3.07622 3.13938 -0.00007 0.00013 -3.13932 -3.13598 0.00767 0.00330 -3.13624 -0.00258 3.14064 3.13700 -0.00297 -3.14098 0.00225 0.00272 -3.13723 0.00166 -3.14141 -3.14157 -0.00146 0.00148 -3.14073 -3.13848 0.00250 -0.00431 -3.14135 3.13518 -0.00186 -0.00091 3.14096 3.13907 -0.00225 0.00173 3.13874 -3.13835 -0.00135 0.00040 3.14157 -3.14057 0.00060 -0.00071 3.14131 3.14060 -0.00056 0.00034 -0.00006 0.00002 0.00010 -0.00002 -0.00002 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00011 -0.00005 -0.00011 0.00004 0.00002 -0.00008 -0.00005 -0.00006 -0.00009 0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00003 -0.00002 -0.00014 0.00011 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00007 0.00006 0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 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-0.00039 -0.00029 -0.00022 -0.00074 -0.00071 -0.00074 -0.00074 -0.00071 -0.00074 -0.00080 -0.00077 -0.00081 0.00039 0.00044 0.00054 0.00042 0.00047 0.00057 0.00029 0.00034 0.00045 0.00068 0.00044 0.00006 0.00059 0.00035 -0.00003 0.00079 0.00055 0.00017 -0.00191 -0.00198 -0.00083 -0.00090 -0.00017 -0.00037 -0.00010 -0.00030 0.00004 -0.00034 -0.00004 -0.00041 0.00006 -0.00016 0.00025 0.00003 0.00019 0.00010 -0.00001 -0.00010 0.00011 0.00035 0.00034 0.00057 -0.00012 0.00006 -0.00035 -0.00016 0.00021 -0.00061 0.00059 -0.00022 0.00009 -0.00019 0.00018 -0.00010 -0.00025 0.00058 -0.00048 0.00034 0.00020 0.00024 0.00001 0.00006 -0.00018 -0.00023 0.00010 0.00005 0.00091 0.00001 0.00027 0.00021 -0.00001 -0.00005 0.00000 -0.00013 0.00010 -0.00006 -0.00006 0.00019 -0.00002 -0.00010 -0.00012 -0.00001 -0.00006 0.00005 0.00002 -0.00001 -0.00004 -0.00038 -0.00013 -0.00032 0.00016 0.00012 -0.00023 -0.00016 -0.00024 -0.00029 -0.00004 -0.00003 -0.00001 -0.00004 -0.00006 -0.00007 0.00000 -0.00007 -0.00027 -0.00007 -0.00007 -0.00104 0.00000 0.00010 0.00004 -0.00041 0.00003 0.00007 0.00015 -0.00003 0.00023 0.00001 0.00005 -0.00010 -0.00017 -0.00001 0.00024 -0.00023 -0.00005 0.00005 0.00013 -0.00005 0.00016 0.00012 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 0.00033 -0.00003 -0.00032 -0.00006 0.00005 0.00002 -0.00006 -0.00005 0.00025 -0.00029 0.00018 -0.00004 0.00016 0.00001 -0.00019 -0.00022 0.00016 0.00005 0.00002 -0.00013 0.00012 -0.00012 -0.00015 0.00027 -0.00007 -0.00026 0.00033 -0.00004 -0.00006 0.00011 0.00010 0.00003 -0.00013 0.00002 0.00017 -0.00019 0.00003 0.00026 -0.00029 -0.00003 -0.00020 0.00023 0.00008 -0.00027 0.00020 0.00076 -0.00264 -0.00313 -0.00324 -0.00309 0.00004 -0.00007 0.00009 0.00290 0.00335 0.00330 -0.00079 -0.00034 -0.00039 0.00218 0.00040 0.00055 0.00037 0.00063 0.00050 0.00032 0.00058 0.00083 0.00065 0.00091 -0.00014 -0.00015 0.00005 -0.00002 -0.00004 0.00016 -0.00036 -0.00038 -0.00018 -0.00079 -0.00074 -0.00079 -0.00073 -0.00068 -0.00073 -0.00092 -0.00087 -0.00092 0.00029 0.00044 0.00045 0.00041 0.00055 0.00056 0.00017 0.00031 0.00033 0.00070 0.00038 0.00026 0.00066 0.00033 0.00022 0.00069 0.00037 0.00026 -0.00256 -0.00245 -0.00084 -0.00073 0.00019 0.00000 0.00008 -0.00011 -0.00007 -0.00030 0.00003 -0.00020 -0.00019 -0.00035 -0.00001 -0.00018 0.00038 0.00051 0.00019 0.00032 0.00019 0.00037 0.00036 0.00054 -0.00005 0.00018 -0.00021 0.00001 -0.00003 -0.00040 0.00020 -0.00017 0.00002 -0.00018 -0.00011 -0.00030 -0.00008 0.00029 -0.00027 0.00011 0.00026 0.00016 0.00003 -0.00007 -0.00025 -0.00014 -0.00005 0.00005 2.58109 2.78902 2.79370 2.51162 2.94002 2.93001 2.09281 2.09890 2.93108 2.09295 2.09387 2.92718 2.09384 2.09614 2.95076 2.09402 2.09167 2.08495 2.09262 2.08670 2.09494 2.77731 2.07790 2.75086 2.66870 2.74755 2.71537 2.70606 2.71289 2.68401 2.06770 2.64111 2.06811 2.64281 2.07193 2.07096 2.63577 2.07290 2.70143 2.07097 2.07038 2.00774 2.17231 2.06010 2.11882 1.98225 1.89577 1.92268 1.88261 1.92472 1.85042 2.02084 1.91082 1.88999 1.87794 1.90298 1.85435 2.00103 1.89586 1.91801 1.89448 1.88307 1.86677 1.99525 1.91387 1.89051 1.87390 1.92824 1.85722 1.98669 1.87241 1.87957 1.91917 1.91454 1.88851 2.01064 1.84624 1.90347 1.91161 1.92378 1.86101 2.09531 2.12439 2.06342 2.11307 2.09795 2.07217 2.07638 2.15424 2.05256 2.09280 2.08537 2.10502 2.12476 2.05750 2.10092 2.12296 2.09490 2.06533 2.09705 2.07734 2.10880 2.10322 2.08315 2.09681 2.11615 2.06610 2.10093 2.10210 2.09276 2.08832 2.08723 2.10323 2.09273 -2.93912 -0.11585 1.49802 -0.62928 -2.65862 -1.34690 2.80899 0.77965 -1.27992 2.88925 0.89352 1.53460 -0.57941 -2.57514 -3.08079 0.04752 1.53455 -2.62270 -0.60801 -2.65399 -0.52805 1.48665 -0.63431 1.49163 -2.77686 -1.18213 0.94014 2.97690 2.99896 -1.16195 0.87480 0.98562 3.10790 -1.13854 -0.79621 1.30889 -2.95426 -2.93959 -0.83448 1.18555 1.33947 -2.83861 -0.81858 0.91005 3.01126 -1.19703 -1.21298 0.88823 2.96313 3.05316 -1.12881 0.94608 -0.51358 1.56453 -2.67636 -2.64074 -0.56264 1.47966 1.62405 -2.58103 -0.53873 -3.08751 0.05182 0.06691 -3.07695 3.13957 -0.00007 0.00021 -3.13943 -3.13605 0.00737 0.00333 -3.13644 -0.00277 3.14029 3.13699 -0.00315 -3.14060 0.00276 0.00292 -3.13690 0.00185 -3.14103 -3.14121 -0.00092 0.00143 -3.14055 -3.13869 0.00252 -0.00434 3.14143 3.13538 -0.00203 -0.00089 3.14078 3.13895 -0.00255 0.00165 3.13903 -3.13862 -0.00124 0.00066 -3.14146 -3.14054 0.00052 -0.00096 3.14116 3.14055 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000036 0.008600 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.086445e-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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 7 8 9 4 5 20 21 6 22 23 7 24 25 8 26 27 28 29 30 31 10 32 11 13 12 14 15 17 16 33 18 34 16 35 36 19 37 19 38 39 1.3654 1.4759 1.4782 1.329 1.5558 1.5505 1.1075 1.1108 1.551 1.1076 1.1081 1.5489 1.108 1.1093 1.5615 1.1081 1.1069 1.1033 1.1074 1.1042 1.1086 1.4699 1.0996 1.4559 1.4121 1.4539 1.437 1.4321 1.4357 1.4205 1.0942 1.3976 1.0944 1.3985 1.0965 1.0959 1.3948 1.097 1.4297 1.096 1.0956 -DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 7 1 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 2 2 10 9 9 11 10 10 12 11 11 15 10 10 16 11 11 18 12 12 16 13 13 15 12 12 19 14 14 19 17 17 18 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 7 8 8 9 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 10 32 32 11 13 13 12 14 14 15 17 17 16 33 33 18 34 34 16 35 35 15 36 36 19 37 37 19 38 38 18 39 39 115.095 124.4642 118.0297 121.3973 113.5977 108.6179 110.1573 107.8569 110.28 106.0084 115.7851 109.4786 108.2942 107.6079 109.0334 106.2327 114.6636 108.6273 109.8909 108.5378 107.8948 106.9486 114.3128 109.6576 108.3213 107.3674 110.4821 106.4115 113.8101 107.2824 107.7099 109.9638 109.692 108.2029 115.2047 105.7846 109.0465 109.5441 110.2141 106.6301 120.0433 121.7176 118.2359 121.0823 120.1943 118.7232 118.9667 123.4367 117.5965 119.9151 119.4915 120.5933 121.7435 117.901 120.3554 121.6389 120.0325 118.3285 120.1464 119.0209 120.8326 120.5046 119.3459 120.149 121.2446 118.3639 120.3914 120.4432 119.9179 119.6389 119.585 120.5217 119.8933 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 7 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 32 32 9 9 13 13 9 9 11 11 10 10 14 14 10 10 12 12 11 11 17 17 11 11 15 15 10 10 33 33 11 11 34 34 12 12 35 35 12 12 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 9 9 5 28 29 5 28 29 6 30 31 6 30 31 10 32 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 11 13 11 13 12 14 12 14 16 33 16 33 15 17 15 17 18 34 18 34 16 35 16 35 19 37 19 37 15 36 15 36 19 38 19 38 13 36 13 36 18 39 18 39 17 39 17 -168.4428 -6.4862 86.0097 -35.8692 -152.1507 -77.1739 160.9473 44.6658 -73.5004 165.3503 51.0058 87.9713 -33.178 -147.5225 -176.6413 2.6996 87.8915 -150.2909 -34.8723 -152.091 -30.2733 85.1453 -36.391 85.4266 -159.1547 -67.7233 53.8749 170.561 171.8288 -66.5729 50.1131 56.4928 178.091 -65.2229 -45.5745 75.0363 -169.2213 -168.3843 -47.7735 67.9689 76.7984 -162.5908 -46.8484 52.1251 172.5077 -68.6104 -69.522 50.8605 169.7425 174.9232 -64.6942 54.1878 -29.4659 89.619 -153.3593 -151.3409 -32.256 84.7657 93.0117 -147.9034 -30.8816 -176.7544 3.1094 3.8819 -176.2543 179.8734 -0.004 0.0076 -179.8698 -179.6781 0.4394 0.1889 -179.6936 -0.1476 179.9454 179.7369 -0.1701 -179.9651 0.1292 0.156 -179.7498 0.0952 -179.9893 -179.9988 -0.0834 0.0846 -179.9504 -179.8217 0.1433 -0.247 180.0139 179.6326 -0.1065 -0.0521 179.9639 179.8553 -0.1288 0.0994 179.8364 -179.8144 -0.0774 0.0231 -180.0016 -179.9412 0.0341 -0.0408 179.9837 179.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 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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 1.15937 0.83090 0.83955 0.71819 0.88973 0.97161 1.15077 0.02892 0.13435 0.34697 1.15981 0.83024 0.89462 0.74814 0.87863 1.13593 0.88941 -0.09139 0.26699 0.26915 1.17428 0.81425 0.72471 0.62045 0.88063 0.86410 0.92105 0.12977 0.06474 0.16674 1.17428 0.81425 0.72304 0.62706 0.88777 0.90836 0.86903 0.13671 0.14940 0.11528 1.17430 0.81424 0.72799 0.60623 0.92397 0.87381 0.86658 0.20832 0.09137 0.10741 1.17429 0.81423 0.72621 0.60834 0.92071 0.88318 0.85991 0.21371 0.16814 0.04793 1.17438 0.81415 0.73799 0.61196 0.84306 0.90119 0.87081 0.13533 0.19511 0.09859 1.17433 0.81421 0.73229 0.63362 0.93707 0.78243 0.91079 0.23464 0.06884 0.15684 1.17423 0.81408 0.75111 0.53004 0.88126 0.91976 0.84084 0.00094 0.22718 0.27699 1.17433 0.81377 0.75591 0.41505 0.89491 0.91018 0.81032 -0.13007 -0.05534 0.09078 1.17431 0.81370 0.75103 0.48588 0.90754 0.89896 0.81797 -0.11200 -0.01956 0.13615 1.17432 0.81379 0.75625 0.42462 0.90695 0.90296 0.81282 -0.24825 -0.06558 0.12817 1.17436 0.81398 0.75350 0.54586 0.91195 0.90369 0.81071 0.17203 0.10002 0.22813 1.17434 0.81393 0.75300 0.53042 0.93044 0.89308 0.80877 0.17146 0.10341 0.19415 1.17434 0.81400 0.75315 0.53354 0.92822 0.89454 0.81031 0.20644 0.12159 0.21577 1.17437 0.81410 0.75432 0.51108 0.90564 0.91623 0.80425 -0.00618 0.17415 0.19179 1.17436 0.81397 0.75370 0.53718 0.91633 0.90878 0.80339 0.17491 0.14819 0.20381 1.17437 0.81410 0.75384 0.51864 0.90234 0.91264 0.80987 0.00275 0.17670 0.19672 1.17437 0.81412 0.75371 0.52069 0.90756 0.90702 0.81114 0.08347 0.05790 0.21794 0.51528 0.28079 0.51557 0.29815 0.51549 0.27760 0.51232 0.25895 0.51040 0.26250 0.51337 0.28185 0.51311 0.26865 0.51659 0.27626 0.50911 0.25706 0.51447 0.28886 0.51254 0.26297 0.51166 0.25886 0.51806 0.26708 0.51598 0.22673 0.52013 0.24798 0.51996 0.24055 0.51966 0.25249 0.51981 0.24095 0.52008 0.25163 0.51988 0.25062 -2.2252 1.7152 0.2612 2.8216 -96.4851 -107.0802 -115.2015 -4.5474 3.0795 1.8289 9.7705 -0.8246 -8.9459 -4.5474 3.0795 1.8289 49.9833 2.1622 -0.4366 29.1213 -5.6173 16.3577 14.8932 9.7395 -2.5561 15.9397 -5620.5296 -1397.8599 -859.6221 142.5380 -26.1560 168.0191 -163.9126 -171.9367 -230.3874 -1185.1830 -1147.6745 -362.9653 -58.9762 -43.8383 71.2366 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 0 232.19529999999992 AuxInfo=1/0/N:3,4,19,18,5,6,16,17,15,13,14,7,8,9,12,10,11,2,1/E:(1,2)(5,6)(12,13)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:39NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365374 0.000000 3.044058 3.909989 0.000000 2.915747 3.502898 1.555800 0.000000 2.534367 3.236806 1.550523 2.599227 0.000000 2.567004 3.295790 2.631630 1.551006 3.457235 0.000000 1.475877 2.398285 2.609123 3.231561 1.548895 3.407384 0.000000 1.478216 2.516677 3.072057 2.615023 3.272061 1.561538 2.532546 0.000000 2.349701 1.328981 4.713752 3.883488 4.350182 3.404758 3.639541 2.898526 0.000000 3.693962 2.425443 5.929875 5.070643 5.436686 4.760521 4.812460 4.368404 1.469888 0.000000 4.897002 3.751838 6.984981 5.900096 6.699169 5.448581 6.135730 5.267404 2.547488 1.455862 0.000000 6.179250 4.931642 8.228396 7.182203 7.835282 6.855734 7.312791 6.678625 3.863260 2.506685 1.453875 0.000000 4.208863 2.847047 6.382576 5.782724 5.586000 5.732606 4.992243 5.225436 2.498507 1.412131 2.467724 2.838816 0.000000 5.205934 4.334378 7.123519 5.853224 7.127247 5.153385 6.586648 5.166265 3.007143 2.547589 1.437039 2.472754 3.808566 0.000000 6.467218 5.122016 8.524565 7.674026 7.898687 7.540526 7.391789 7.241258 4.342896 2.873331 2.498254 1.432069 2.447537 3.788734 0.000000 5.629139 4.267177 7.701000 7.062212 6.889142 7.057682 6.365461 6.621184 3.813821 2.474371 2.859951 2.453238 1.420470 4.295363 1.398535 0.000000 7.392187 6.216130 9.351564 8.177155 9.097979 7.762054 8.604048 7.710491 5.043176 3.818411 2.496052 1.435729 4.274541 2.826477 2.490978 3.766728 0.000000 6.581950 5.731620 8.380615 7.029115 8.473594 6.305996 7.973443 6.436230 4.404711 3.823378 2.474991 2.845392 4.941725 1.397632 4.277441 5.128450 2.440997 0.000000 7.570533 6.553799 9.426913 8.121251 9.383436 7.540085 8.896476 7.618812 5.266993 4.331146 2.875861 2.466612 5.136531 2.454023 3.771264 4.919676 1.394793 1.429678 0.000000 4.092760 4.828235 1.107470 2.178797 2.164188 3.509945 3.530369 4.155876 5.604958 6.712979 7.735043 8.910918 7.085820 7.893086 9.158691 8.331827 10.013876 9.104419 10.107827 0.000000 3.318868 4.444572 1.110763 2.201210 2.198139 2.742674 2.848450 3.019928 5.251045 6.586875 7.622755 8.937461 7.121562 7.646208 9.302155 8.489716 10.036139 8.892848 10.026061 1.771658 0.000000 4.007701 4.531856 2.190074 1.107573 3.488211 2.161398 4.300516 3.532451 4.749732 5.841739 6.500932 7.747083 6.611598 6.310087 8.318891 7.815661 8.623576 7.354746 8.462723 2.343364 2.707460 0.000000 2.865092 3.008212 2.174990 1.108061 2.654246 2.180450 3.278362 2.995144 3.314580 4.296745 5.150607 6.337034 4.908950 5.282804 6.740946 6.120920 7.375241 6.478749 7.444913 2.667638 3.077673 1.772188 0.000000 2.858195 3.080517 2.174705 2.785136 1.108024 3.832453 2.172110 3.796658 4.115112 4.968315 6.228011 7.241333 4.968119 6.796120 7.201194 6.175658 8.520310 8.120697 8.909421 2.523731 3.101016 3.607524 2.396257 0.000000 3.457616 4.187164 2.192030 3.544151 1.109281 4.440496 2.164592 4.194486 5.377572 6.413891 7.724049 8.811237 6.419451 8.209734 8.770738 7.676131 10.108222 9.564166 10.447255 2.435299 2.571449 4.299286 3.676863 1.781804 0.000000 3.427730 4.323607 3.009875 2.188578 4.099031 1.108116 4.101012 2.167797 4.429954 5.798004 6.396489 7.821120 6.813487 5.940247 8.578805 8.138298 8.643920 6.989580 8.297029 3.774413 2.754436 2.413490 3.081241 4.644354 4.942483 0.000000 3.107688 3.437574 3.548680 2.170295 4.291616 1.106896 4.200210 2.207543 3.114015 4.308640 4.737102 6.137050 5.447880 4.258281 6.969549 6.675378 6.913830 5.319814 6.583734 4.323537 3.806351 2.525300 2.409318 4.446564 5.340861 1.773763 0.000000 2.088759 2.490970 3.546337 4.160352 2.187053 4.383123 1.103278 3.413567 3.816611 4.743066 6.159421 7.192020 4.623442 6.823306 7.070358 5.916196 8.555246 8.220595 9.007034 4.339750 3.880439 5.231203 3.988697 2.447923 2.527955 5.152391 5.056725 0.000000 2.097324 3.266346 2.932737 3.744783 2.186602 3.701321 1.107359 2.672909 4.421960 5.682473 6.958489 8.187514 5.935125 7.292243 8.323707 7.317855 9.446019 8.660980 9.660144 3.856925 2.738895 4.746139 4.063882 3.085234 2.456423 4.134761 4.624368 1.790742 0.000000 2.071837 3.349603 3.116430 3.108631 3.359324 2.193494 2.573045 1.104239 3.921862 5.383647 6.326386 7.728701 6.144480 6.217566 8.246116 7.555707 8.771614 7.465369 8.668845 4.186129 2.688716 3.957382 3.723098 4.147189 4.063770 2.335662 3.059516 3.521014 2.242772 0.000000 2.117481 2.776100 4.164240 3.518752 4.314408 2.205391 3.393757 1.108615 2.753706 4.148640 4.856325 6.283403 5.161738 4.598833 6.973019 6.498131 7.215974 5.804356 7.026693 5.234408 4.088926 4.338603 3.782236 4.748849 5.239960 2.679058 2.396604 4.098883 3.492583 1.774562 0.000000 2.628965 2.124155 4.783145 3.738299 4.747842 2.895566 4.069253 2.564207 1.099646 2.213413 2.756819 4.201305 3.475627 2.646168 4.973077 4.683506 5.155466 3.985115 5.081798 5.706631 5.182662 4.485615 3.386078 4.673132 5.817789 3.799786 2.389808 4.478643 4.685056 3.628038 2.160883 0.000000 3.756196 2.479191 5.886102 5.545334 4.885843 5.630389 4.266728 4.991378 2.680657 2.153481 3.452344 3.933004 1.094200 4.693529 3.437900 2.187683 5.368725 5.916314 6.205251 6.578014 6.615912 6.460610 4.713709 4.277661 5.610163 6.709840 5.558054 3.737446 5.219536 5.792470 5.095411 3.770504 0.000000 4.585074 3.959262 6.413703 5.112302 6.565568 4.236853 6.016739 4.301852 2.680362 2.799782 2.199324 3.473585 4.197062 1.094398 4.688606 4.966395 3.920414 2.145395 3.434925 7.226271 6.833876 5.558216 4.707903 6.375907 7.661422 4.942283 3.319683 6.401986 6.626820 5.326215 3.691585 1.959822 4.902960 0.000000 7.546040 6.193987 9.557905 8.712790 8.905089 8.617340 8.427840 8.337664 5.439340 3.969776 3.486374 2.185527 3.446651 4.656617 1.096453 2.174849 2.708902 4.900761 4.099872 10.152495 10.361694 9.324542 7.752317 8.161560 9.745497 9.653859 8.022987 8.053914 9.369005 9.340379 8.059449 6.053366 4.351152 5.631025 0.000000 6.227662 4.897301 8.211316 7.732408 7.248673 7.853176 6.761613 7.358203 4.676234 3.455719 3.955767 3.449348 2.178232 5.391305 2.167165 1.095943 4.655062 6.198169 5.894201 8.784896 9.026972 8.511370 6.769984 6.482086 7.918223 8.947534 7.564944 6.163017 7.718822 8.229332 7.316229 5.627017 2.510563 6.046867 2.510947 0.000000 8.339118 7.110208 10.290357 9.151375 9.967447 8.807786 9.491955 8.740817 6.002810 4.686224 3.481252 2.181989 4.893361 3.923393 2.698990 4.092247 1.096966 3.441833 2.167231 10.917912 11.014618 9.592430 8.300386 9.327909 10.946026 9.709941 7.974193 9.364028 10.362914 9.799228 8.265896 6.199890 5.970583 5.017379 2.452281 4.794584 0.000000 7.048622 6.364451 8.694975 7.276760 8.955716 6.431046 8.476920 6.677167 5.048139 4.708849 3.464540 3.941333 5.921715 2.163888 5.373371 6.200377 3.430239 1.095950 2.189705 9.414312 9.120268 7.495983 6.858985 8.690983 10.060054 6.963973 5.391026 8.836008 9.082265 7.654126 5.986555 4.422409 6.846917 2.463604 5.978128 7.277571 4.344267 0.000000 8.619702 7.633641 10.411169 9.059553 10.430152 8.452162 9.962485 8.592967 6.336787 5.426780 3.971430 3.461594 6.205055 3.441866 4.656583 5.893138 2.167506 2.192201 1.095635 11.070486 10.996030 9.329645 8.409577 9.957876 11.501821 9.147979 7.453330 10.094597 10.709550 9.631269 7.965277 6.087545 7.281585 4.329039 4.798848 6.816422 2.506189 2.517712 0.000000 0.7724531 0.1883894 0.1635938 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10530 LenP2D= 33912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.902291057539 -767.995563770267 -0.093272712727 -768.168586177588 -0.173022407321 -767.796564279458 0.372021898130 -768.170551096053 -0.373986816595 -768.217369307726 -0.046818211673 -768.217784399660 -0.000415091934 -768.217852133412 -0.000067733752 -768.217862356420 -0.000010223008 -768.217865169621 -0.000002813202 -768.218121582174 -0.000256412553 -768.218122023316 -0.000000441141 -768.218121684886 0.000000338430 -768.218122314973 -0.000000630087 -768.218122332784 -0.000000017811 -768.218122333356 -0.000000000572 -768.218122333422 -0.000000000067 -768.218122333469 -0.000000000047 -768.218122333 18 7.648044746277e+02 -4.518545319375e+03 1.618486473543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75462012e-01 6.74800258e-01 1.02754210e-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 7 7 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 -0.026681773 0.009044642 0.013726259 0.003671112 -0.013859230 -0.004505023 -0.003880477 0.000164640 0.009190049 0.005238991 0.004803627 0.007043339 -0.000450928 -0.005025946 0.003792813 0.008002565 0.011343277 0.000897117 -0.000507290 -0.013303950 -0.012586836 -0.001789741 -0.003314798 -0.018546978 0.015717548 0.000619393 0.003576712 -0.010170688 0.018629189 0.003844727 -0.009452393 0.004412504 -0.004553478 0.016099277 -0.006317746 0.002579442 0.003059357 -0.017567689 -0.003788774 -0.012338704 -0.007329956 -0.008767074 0.011666917 0.008787290 0.008392024 -0.011220674 -0.011402478 -0.008091348 0.001986099 -0.014614050 -0.006060131 0.009925568 0.009710980 0.008436726 0.000117383 0.015124799 0.007006485 0.000489506 -0.000673788 -0.000069399 -0.002140265 0.000733415 -0.001381287 0.000453840 0.001255881 -0.001468162 -0.002195588 -0.000562754 -0.000190607 -0.000454949 0.001505345 -0.001602102 -0.001602607 -0.001697502 -0.002324894 -0.000652597 -0.001278846 -0.001112334 -0.000445620 0.000732430 0.000633166 0.000557459 0.007294399 -0.000165710 0.002303692 0.000610096 0.002134689 0.005333177 -0.003779228 0.001418726 -0.001685062 0.000081627 0.002262161 -0.006461462 0.004739646 -0.003188802 -0.003154936 0.001025329 -0.001513859 -0.003538471 0.002024887 0.000513304 0.005233648 -0.002224797 0.000834066 0.001948792 -0.004061855 -0.001448890 0.004825317 -0.002216817 0.000929219 -0.001911848 0.004714709 0.001656289 0.004105826 0.001873326 0.002498375 0.026681773 0.007107266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.230435766376 -768.230641337620 -0.000205571244 -768.230640452061 0.000000885559 -768.230995384023 -0.000354931962 -768.230991786785 0.000003597238 -768.230996401833 -0.000004615048 -768.230996400042 0.000000001792 -768.230996419931 -0.000000019890 -768.230996421283 -0.000000001352 -768.230996421568 -0.000000000286 -768.230996421558 0.000000000010 -768.230996421570 -0.000000000011 -768.230996422 12 7.641791021171e+02 -4.463679084219e+03 1.591411920822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 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 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 -14.042501 -14.023069 -9.936854 -9.929036 -9.914015 -9.908805 -9.907393 -9.906114 -9.902857 -9.899183 -9.898540 -9.898341 -9.897482 -9.897289 -9.895854 -9.895577 -9.894107 -9.891924 -9.886706 -0.925463 -0.788847 -0.773715 -0.734592 -0.719253 -0.707134 -0.693406 -0.660112 -0.650251 -0.621161 -0.607200 -0.573859 -0.551527 -0.544565 -0.525300 -0.511328 -0.480693 -0.466781 -0.454302 -0.442846 -0.435750 -0.426075 -0.419727 -0.410333 -0.386324 -0.384380 -0.376237 -0.368538 -0.368266 -0.360657 -0.356767 -0.351255 -0.340536 -0.340340 -0.324834 -0.318653 -0.306484 -0.304567 -0.291354 -0.284784 -0.283591 -0.281034 -0.278867 -0.275788 -0.248636 -0.213788 -0.211440 -0.199390 -0.155823 -0.069506 -0.033431 -0.028735 0.027542 0.064184 0.068576 0.072613 0.087070 0.094454 0.107661 0.112570 0.117071 0.118431 0.121792 0.123696 0.133188 0.135414 0.137470 0.140744 0.150794 0.151523 0.155579 0.163857 0.165423 0.174397 0.184152 0.191747 0.197200 0.205100 0.206743 0.216966 0.223280 0.226860 0.231743 0.234034 0.242624 0.246312 0.250724 0.262708 0.267384 0.270713 0.272965 0.285470 0.294062 0.295708 0.303298 0.307519 0.312270 0.314273 0.321621 0.329870 0.339973 0.343230 0.347465 0.355040 0.357802 0.362025 0.365789 0.367709 0.376523 0.379791 0.385682 0.390201 0.396238 0.402194 0.408849 0.411217 0.415720 0.417398 0.421463 0.425501 0.435970 0.441966 0.443774 0.450423 0.455161 0.469011 0.486766 0.492590 0.499002 0.518255 0.527989 0.536542 0.547231 0.560713 0.574811 0.585875 0.592872 0.599263 0.605688 0.626909 0.644100 0.647710 0.654966 0.663131 0.702914 0.719220 0.732665 0.742107 0.777562 0.799594 0.819092 0.823012 0.858249 0.882413 0.903464 0.923667 0.942443 0.951820 0.957006 0.963874 0.975870 0.983921 1.003248 1.004624 1.019389 1.033911 1.051437 1.085358 1.091688 1.100884 1.108871 1.119606 1.127285 1.134606 1.155246 1.155780 1.178044 1.186418 1.201632 1.204073 1.236058 1.264937 1.278799 1.297134 1.321548 1.373807 1.428687 1.453091 1.477139 1.491764 1.520020 1.625329 22.283425 22.457093 22.487641 22.536849 22.572770 22.580505 22.585884 22.629349 22.640893 22.655888 22.668241 22.676798 22.688679 22.714396 22.752686 22.776907 22.807068 31.451815 31.577559 22.047716 22.046515 15.958262 15.958062 15.953483 15.953864 15.954011 15.953764 15.958339 15.955377 15.954462 15.955675 15.958797 15.954619 15.957958 15.958592 15.955380 15.954476 15.954211 1.987353 1.573414 1.648595 1.501532 1.476458 1.429738 1.604978 1.639388 1.627436 1.582159 1.484673 1.530220 1.493816 1.460369 1.457963 1.289057 1.435991 1.218069 1.155307 1.358813 1.196362 1.164597 1.140426 1.090717 1.266804 1.191802 1.280682 1.174052 1.257332 1.233162 1.414654 1.223692 1.204871 1.065625 1.255515 1.336048 1.250081 1.169604 1.270965 1.491520 1.315090 1.348574 1.145061 1.189848 1.182120 1.847669 1.192195 1.317103 1.574486 1.562161 1.456646 1.504967 1.557207 1.487042 1.295003 1.369744 1.246582 1.029674 1.382257 1.198643 1.493527 1.143450 1.117433 1.245603 1.173588 1.214701 1.216972 1.169553 1.280838 1.693430 1.168931 1.435146 1.430921 1.369906 1.478630 1.337284 1.113458 1.241474 1.297120 1.464734 1.413516 1.512838 1.039083 1.265016 1.278426 1.224575 1.224664 1.341257 1.338538 1.260050 1.316477 1.528554 1.535107 1.270564 1.760492 1.312231 1.370836 1.554170 1.335943 1.705600 1.473688 1.816178 1.808106 1.764209 1.706391 1.707026 1.658448 2.010801 2.060684 1.911934 1.824716 1.757232 1.535435 2.079362 1.953761 2.081916 2.366073 2.108449 1.739001 1.953794 1.833921 2.106728 1.977314 2.164788 2.381304 1.928696 2.126073 2.151039 1.643611 2.012544 1.872743 1.978755 1.675213 1.797235 1.984719 1.994345 1.975045 2.373094 2.237270 2.285268 2.560318 2.350541 2.344103 2.958697 2.484596 2.252436 2.624167 2.475310 2.049721 2.238382 2.368221 2.436867 2.484810 2.840070 2.970540 2.798939 2.851720 3.018499 2.985256 2.970641 2.976639 2.963334 2.991678 2.982681 2.972413 2.950439 2.867920 2.725257 2.702217 2.677328 2.720045 2.772654 2.701154 2.670272 2.677504 2.683594 2.653780 2.798705 2.681630 2.738376 3.032174 2.977886 2.913809 2.929077 2.744943 3.105238 2.873797 2.898387 2.928131 3.308581 3.162598 3.823861 57.412594 57.419218 57.406747 57.412416 57.407789 57.400451 57.398726 57.411030 57.395930 57.402718 57.385926 57.370114 57.399159 57.404155 57.395404 57.389149 57.375893 80.092995 80.045000 7.641791021171D+02 PT3348.600S 2018-02-21T03:15:45.000+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 N N 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 -0.070356 0.018480 -0.360710 -0.405179 -0.394219 -0.416649 -0.382568 -0.445066 -0.416434 0.320172 0.146030 0.393946 -0.414232 -0.373001 -0.451896 -0.239776 -0.434624 -0.261972 -0.247930 0.203933 0.186284 0.206914 0.228730 0.227100 0.204772 0.218244 0.207152 0.233830 0.196671 0.224494 0.229484 0.214860 0.257290 0.231886 0.239488 0.227841 0.239232 0.228288 0.229495 0.00000 -9.90880 -9.90739 -9.90611 -9.90286 -9.89918 -9.89854 -9.89834 -9.89748 -9.89729 -9.89585 -9.89558 -9.89411 -9.89192 -9.88671 -0.92546 -0.78885 -0.77372 -0.73459 -0.71925 -0.70713 -0.69341 -0.66011 -0.65025 -0.62116 -0.60720 -0.57386 -0.55153 -0.54457 -0.52530 -0.51133 -0.48069 -0.46678 -0.45430 -0.44285 -0.43575 -0.42607 -0.41973 -0.41033 -0.38632 -0.38438 -0.37624 -0.36854 -0.36827 -0.36066 -0.35677 -0.35126 -0.34054 -0.34034 -0.32483 -0.31865 -0.30648 -0.30457 -0.29135 -0.28478 -0.28359 -0.28103 -0.27887 -0.27579 -0.24864 -0.21379 -0.21144 -0.19939 -0.15582 -0.06951 -0.03343 -0.02873 0.02754 0.06418 0.06858 0.07261 0.08707 0.09445 0.10766 0.11257 0.11707 0.11843 0.12179 0.12370 0.13319 0.13541 0.13747 0.14074 0.15079 0.15152 0.15558 0.16386 0.16542 0.17440 0.18415 0.19175 0.19720 0.20510 0.20674 0.21697 0.22328 0.22686 0.23174 0.23403 0.24262 0.24631 0.25072 0.26271 0.26738 0.27071 0.27297 0.28547 0.29406 0.29571 0.30330 0.30752 0.31227 0.31427 0.32162 0.32987 0.33997 0.34323 0.34746 0.35504 0.35780 0.36202 0.36579 0.36771 0.37652 0.37979 0.38568 0.39020 0.39624 0.40219 0.40885 0.41122 0.41572 0.41740 0.42146 0.42550 0.43597 0.44197 0.44377 0.45042 0.45516 0.46901 0.48677 0.49259 0.49900 0.51826 0.52799 0.53654 0.54723 0.56071 0.57481 0.58588 0.59287 0.59926 0.60569 0.62691 0.64410 0.64771 0.65497 0.66313 0.70291 0.71922 0.73266 0.74211 0.77756 0.79959 0.81909 0.82301 0.85825 0.88241 0.90346 0.92367 0.94244 0.95182 0.95701 0.96387 0.97587 0.98392 1.00325 1.00462 1.01939 1.03391 1.05144 1.08536 1.09169 1.10088 1.10887 1.11961 1.12729 1.13461 1.15525 1.15578 1.17804 1.18642 1.20163 1.20407 1.23606 1.26494 1.27880 1.29713 1.32155 1.37381 1.42869 1.45309 1.47714 1.49176 1.52002 1.62533 22.28342 22.45709 22.48764 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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 1.15923 0.83109 0.82809 0.68700 0.90593 0.93460 1.20194 0.05734 0.07297 0.40478 1.15983 0.83018 0.89162 0.77482 0.87015 1.15863 0.85404 -0.06125 0.27186 0.26237 1.17431 0.81426 0.72393 0.63127 0.87682 0.86520 0.90736 0.13855 0.08096 0.15363 1.17431 0.81427 0.72329 0.63483 0.87899 0.89128 0.88058 0.11811 0.12195 0.14925 1.17432 0.81424 0.72789 0.61129 0.90880 0.87552 0.86685 0.18377 0.12712 0.09679 1.17432 0.81425 0.72642 0.61645 0.91655 0.88714 0.84507 0.19762 0.16972 0.05672 1.17435 0.81418 0.73887 0.60939 0.83061 0.89082 0.90571 0.10532 0.18323 0.12685 1.17432 0.81423 0.73337 0.63229 0.94902 0.77764 0.90675 0.24082 0.06999 0.13348 1.17425 0.81408 0.74985 0.53765 0.87319 0.91984 0.83627 0.00492 0.21332 0.26511 1.17436 0.81381 0.75274 0.45940 0.89464 0.92417 0.77873 -0.15327 -0.13104 0.19741 1.17434 0.81376 0.74892 0.49970 0.90344 0.91383 0.78392 -0.14110 -0.10467 0.20120 1.17436 0.81383 0.75551 0.44366 0.90574 0.92354 0.77449 -0.26067 -0.12457 0.18569 1.17436 0.81402 0.75057 0.56508 0.93267 0.91788 0.76587 0.15064 0.10330 0.23337 1.17436 0.81399 0.75106 0.54394 0.92871 0.91597 0.77153 0.15837 0.06765 0.25133 1.17437 0.81404 0.75131 0.55030 0.92907 0.91137 0.77602 0.20534 0.09295 0.25568 1.17440 0.81412 0.75288 0.52726 0.91017 0.93911 0.76034 -0.03341 0.15520 0.23793 1.17439 0.81400 0.75280 0.55442 0.91606 0.93004 0.76509 0.14466 0.13360 0.24703 1.17440 0.81413 0.75276 0.53139 0.90461 0.93582 0.76569 -0.00909 0.15336 0.23901 1.17440 0.81415 0.75329 0.53256 0.91734 0.92472 0.76619 0.10696 0.01721 0.24447 0.51494 0.28040 0.51327 0.30213 0.51504 0.28168 0.51266 0.26591 0.51202 0.26967 0.51272 0.28373 0.51354 0.27450 0.51549 0.27039 0.51269 0.24703 0.51580 0.28696 0.51597 0.26001 0.51306 0.25892 0.51982 0.28352 0.51331 0.22074 0.51988 0.26980 0.51622 0.24883 0.51679 0.26137 0.51640 0.24918 0.51670 0.26090 0.51644 0.25819 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 N N 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 -0.082978 -0.012258 -0.366298 -0.386862 -0.386592 -0.404253 -0.379319 -0.431911 -0.388482 0.289058 0.206667 0.408425 -0.407755 -0.376909 -0.460452 -0.238008 -0.432093 -0.262084 -0.251288 0.204656 0.184601 0.203280 0.221434 0.218313 0.203545 0.211962 0.214123 0.240278 0.197244 0.224019 0.228020 0.196663 0.265945 0.210325 0.234949 0.221834 0.234418 0.222407 0.225377 0.00000 -1.26533555e+00 6.54083453e-01 6.52274131e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2162 1.6625 0.1658 3.6242 -94.7484 -104.2710 -118.6208 -2.5068 3.8152 -0.8794 11.1317 1.6091 -12.7408 -2.5068 3.8152 -0.8794 32.1674 -4.9703 -4.2234 25.6098 -2.1513 6.7773 -5.1570 2.2589 -2.8170 2.9083 -6544.5369 -1463.0714 -531.1825 59.7124 50.7038 57.1198 -75.3632 -115.7368 -95.9695 -1339.9787 -1296.1957 -368.1380 -25.0187 -8.0202 13.1360 0 -768.2309964 3.081E-9 6.336E-5 8.2761512,1.1962949,-9.4724461,-1.863763,2.8365359,-0.6538262 C01 [X(C17H20N2)] -1.2653355 0.6540835 0.0652274 @ -0.000313817 0.000202180 -0.000199937 0.000164624 -0.000268885 0.000110374 -0.000039587 0.000026774 -0.000021963 -0.000004276 -0.000046813 0.000020033 -0.000009167 -0.000032685 0.000056061 -0.000033946 0.000007083 -0.000048657 0.000089498 0.000008599 0.000036099 0.000043675 -0.000016688 0.000031103 0.000155852 0.000084045 0.000080899 -0.000023744 0.000102576 -0.000042130 -0.000086073 0.000054282 -0.000012605 0.000102587 -0.000052836 0.000030805 0.000102320 -0.000132656 0.000012821 0.000012956 -0.000040774 -0.000009118 -0.000028035 0.000033601 -0.000006006 -0.000057974 0.000062270 -0.000064656 -0.000050058 -0.000023929 -0.000015363 0.000054223 -0.000029307 0.000028430 -0.000062248 0.000037946 -0.000009533 0.000001524 -0.000003080 0.000008307 0.000028213 -0.000034710 0.000015660 -0.000001265 -0.000006950 -0.000004902 -0.000006353 -0.000009642 0.000001255 -0.000008526 0.000004994 0.000010103 0.000014363 0.000014326 -0.000007622 0.000003993 -0.000007812 0.000000261 -0.000002296 0.000005192 -0.000009161 0.000010679 -0.000013969 -0.000017740 0.000001679 0.000022119 -0.000023337 -0.000006440 0.000039830 0.000023400 -0.000016497 0.000032452 -0.000016578 0.000029827 -0.000044201 0.000012252 -0.000015660 0.000031496 0.000006788 -0.000009291 -0.000004141 0.000014836 -0.000027735 0.000001079 -0.000008744 0.000019824 0.000018082 0.000027673 -0.000004297 0.000042359 0.000005679 -0.000028792 -0.000024515 -0.000004643 0.000000240 -0.000037692 -0.000010143 232.19529999999992 AuxInfo=1/0/N:3,4,19,18,5,6,16,17,15,13,14,7,8,9,12,10,11,2,1/E:(1,2)(5,6)(12,13)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:39NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000259425 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:3,4,19,18,5,6,16,17,15,13,14,7,8,9,12,10,11,2,1/E:(1,2)(5,6)(12,13)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:39NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12713.inp" -scrdir="/scratch/" chk=000259425-Freq.chk nprocshared=4 mem=3GB #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 000259425 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000092 0.124755 0.027688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.631903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.8570411762 230 536 230 68 68 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 39 39 39 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 0 232.19529999999992 AuxInfo=1/0/N:3,4,19,18,5,6,16,17,15,13,14,7,8,9,12,10,11,2,1/E:(1,2)(5,6)(12,13)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:39NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.365374 0.000000 3.044057 3.909990 0.000000 2.915747 3.502898 1.555800 0.000000 2.534367 3.236807 1.550523 2.599228 0.000000 2.567004 3.295790 2.631631 1.551008 3.457235 0.000000 1.475877 2.398285 2.609123 3.231562 1.548895 3.407385 0.000000 1.478216 2.516678 3.072056 2.615024 3.272061 1.561538 2.532546 0.000000 2.349701 1.328980 4.713752 3.883488 4.350182 3.404757 3.639541 2.898526 0.000000 3.693962 2.425442 5.929875 5.070643 5.436686 4.760521 4.812459 4.368404 1.469888 0.000000 4.897002 3.751837 6.984981 5.900096 6.699169 5.448581 6.135730 5.267405 2.547488 1.455863 0.000000 6.179250 4.931641 8.228397 7.182203 7.835282 6.855733 7.312791 6.678626 3.863260 2.506685 1.453875 0.000000 4.208863 2.847046 6.382576 5.782724 5.586000 5.732606 4.992242 5.225436 2.498507 1.412131 2.467724 2.838815 0.000000 5.205934 4.334377 7.123519 5.853223 7.127247 5.153384 6.586648 5.166265 3.007143 2.547589 1.437039 2.472754 3.808566 0.000000 6.467218 5.122015 8.524565 7.674026 7.898688 7.540526 7.391789 7.241258 4.342896 2.873331 2.498254 1.432069 2.447537 3.788735 0.000000 5.629138 4.267177 7.701001 7.062212 6.889142 7.057681 6.365460 6.621184 3.813821 2.474371 2.859950 2.453238 1.420470 4.295363 1.398535 0.000000 7.392186 6.216129 9.351564 8.177155 9.097979 7.762053 8.604048 7.710491 5.043176 3.818411 2.496051 1.435729 4.274541 2.826477 2.490978 3.766727 0.000000 6.581950 5.731619 8.380615 7.029116 8.473595 6.305995 7.973443 6.436231 4.404711 3.823379 2.474991 2.845393 4.941725 1.397632 4.277442 5.128451 2.440997 0.000000 7.570532 6.553799 9.426913 8.121251 9.383436 7.540085 8.896476 7.618812 5.266993 4.331146 2.875860 2.466612 5.136531 2.454023 3.771264 4.919676 1.394793 1.429679 0.000000 4.092759 4.828235 1.107469 2.178797 2.164188 3.509945 3.530370 4.155875 5.604958 6.712979 7.735042 8.910917 7.085819 7.893085 9.158690 8.331827 10.013875 9.104418 10.107826 0.000000 3.318869 4.444573 1.110762 2.201211 2.198140 2.742675 2.848451 3.019928 5.251045 6.586876 7.622756 8.937462 7.121563 7.646208 9.302155 8.489716 10.036139 8.892849 10.026061 1.771657 0.000000 4.007701 4.531856 2.190074 1.107573 3.488211 2.161399 4.300517 3.532451 4.749732 5.841739 6.500932 7.747083 6.611598 6.310087 8.318890 7.815661 8.623575 7.354746 8.462723 2.343364 2.707460 0.000000 2.865091 3.008211 2.174990 1.108060 2.654246 2.180451 3.278362 2.995144 3.314580 4.296745 5.150608 6.337034 4.908950 5.282804 6.740947 6.120920 7.375241 6.478749 7.444913 2.667637 3.077672 1.772188 0.000000 2.858195 3.080518 2.174706 2.785135 1.108024 3.832453 2.172111 3.796658 4.115112 4.968315 6.228011 7.241333 4.968119 6.796120 7.201194 6.175658 8.520310 8.120697 8.909421 2.523731 3.101017 3.607524 2.396257 0.000000 3.457616 4.187165 2.192030 3.544151 1.109281 4.440497 2.164592 4.194486 5.377572 6.413890 7.724049 8.811237 6.419451 8.209734 8.770738 7.676131 10.108222 9.564167 10.447255 2.435300 2.571449 4.299286 3.676863 1.781805 0.000000 3.427729 4.323606 3.009875 2.188578 4.099031 1.108116 4.101012 2.167796 4.429954 5.798003 6.396489 7.821119 6.813487 5.940246 8.578805 8.138298 8.643919 6.989580 8.297029 3.774413 2.754436 2.413490 3.081241 4.644354 4.942483 0.000000 3.107688 3.437574 3.548680 2.170295 4.291617 1.106896 4.200211 2.207544 3.114016 4.308641 4.737102 6.137050 5.447880 4.258281 6.969549 6.675378 6.913830 5.319814 6.583734 4.323537 3.806351 2.525300 2.409318 4.446565 5.340862 1.773763 0.000000 2.088759 2.490971 3.546337 4.160352 2.187053 4.383123 1.103277 3.413566 3.816610 4.743065 6.159421 7.192019 4.623442 6.823306 7.070357 5.916196 8.555246 8.220595 9.007034 4.339750 3.880439 5.231203 3.988697 2.447924 2.527954 5.152390 5.056725 0.000000 2.097324 3.266347 2.932737 3.744783 2.186602 3.701321 1.107359 2.672909 4.421960 5.682473 6.958489 8.187514 5.935125 7.292243 8.323707 7.317855 9.446019 8.660980 9.660143 3.856925 2.738896 4.746139 4.063882 3.085234 2.456423 4.134761 4.624369 1.790742 0.000000 2.071838 3.349603 3.116430 3.108631 3.359324 2.193494 2.573045 1.104239 3.921862 5.383646 6.326386 7.728701 6.144480 6.217566 8.246116 7.555706 8.771614 7.465369 8.668844 4.186129 2.688716 3.957382 3.723097 4.147190 4.063770 2.335662 3.059516 3.521014 2.242772 0.000000 2.117482 2.776101 4.164240 3.518753 4.314408 2.205391 3.393757 1.108615 2.753706 4.148640 4.856326 6.283404 5.161739 4.598833 6.973020 6.498131 7.215975 5.804357 7.026693 5.234408 4.088926 4.338604 3.782236 4.748849 5.239960 2.679057 2.396605 4.098883 3.492583 1.774561 0.000000 2.628966 2.124154 4.783146 3.738300 4.747843 2.895566 4.069253 2.564208 1.099645 2.213413 2.756819 4.201305 3.475627 2.646168 4.973077 4.683506 5.155465 3.985114 5.081798 5.706631 5.182663 4.485615 3.386078 4.673133 5.817789 3.799786 2.389809 4.478643 4.685056 3.628038 2.160884 0.000000 3.756196 2.479191 5.886103 5.545334 4.885843 5.630390 4.266727 4.991378 2.680658 2.153482 3.452344 3.933004 1.094200 4.693530 3.437900 2.187683 5.368725 5.916315 6.205251 6.578014 6.615912 6.460610 4.713709 4.277661 5.610163 6.709840 5.558055 3.737446 5.219536 5.792470 5.095411 3.770504 0.000000 4.585074 3.959262 6.413703 5.112302 6.565568 4.236852 6.016739 4.301852 2.680363 2.799782 2.199325 3.473586 4.197062 1.094398 4.688607 4.966395 3.920415 2.145396 3.434926 7.226271 6.833876 5.558216 4.707903 6.375907 7.661422 4.942282 3.319683 6.401986 6.626819 5.326215 3.691585 1.959822 4.902961 0.000000 7.546041 6.193987 9.557906 8.712790 8.905089 8.617340 8.427840 8.337665 5.439341 3.969777 3.486374 2.185527 3.446651 4.656618 1.096453 2.174849 2.708902 4.900762 4.099872 10.152495 10.361694 9.324542 7.752317 8.161560 9.745497 9.653858 8.022988 8.053914 9.369005 9.340379 8.059450 6.053366 4.351152 5.631026 0.000000 6.227662 4.897301 8.211317 7.732408 7.248673 7.853176 6.761613 7.358203 4.676235 3.455719 3.955767 3.449348 2.178232 5.391305 2.167164 1.095943 4.655061 6.198170 5.894201 8.784896 9.026973 8.511370 6.769984 6.482086 7.918223 8.947533 7.564944 6.163017 7.718822 8.229332 7.316229 5.627017 2.510563 6.046868 2.510947 0.000000 8.339118 7.110207 10.290358 9.151375 9.967447 8.807786 9.491955 8.740817 6.002810 4.686225 3.481252 2.181989 4.893361 3.923393 2.698991 4.092247 1.096966 3.441833 2.167231 10.917911 11.014619 9.592429 8.300387 9.327909 10.946026 9.709941 7.974193 9.364028 10.362914 9.799228 8.265896 6.199889 5.970583 5.017379 2.452281 4.794584 0.000000 7.048622 6.364450 8.694975 7.276760 8.955717 6.431046 8.476920 6.677168 5.048139 4.708848 3.464540 3.941333 5.921714 2.163887 5.373371 6.200377 3.430239 1.095949 2.189705 9.414312 9.120268 7.495983 6.858985 8.690983 10.060054 6.963973 5.391026 8.836008 9.082265 7.654125 5.986555 4.422408 6.846917 2.463604 5.978128 7.277571 4.344266 0.000000 8.619702 7.633640 10.411169 9.059552 10.430153 8.452161 9.962485 8.592967 6.336787 5.426780 3.971430 3.461594 6.205055 3.441866 4.656583 5.893138 2.167507 2.192200 1.095635 11.070485 10.996031 9.329645 8.409577 9.957876 11.501821 9.147978 7.453330 10.094597 10.709550 9.631269 7.965277 6.087544 7.281585 4.329039 4.798849 6.816422 2.506189 2.517711 0.000000 C17H20N2 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 0 232.19529999999992 AuxInfo=1/0/N:3,4,19,18,5,6,16,17,15,13,14,7,8,9,12,10,11,2,1/E:(1,2)(5,6)(12,13)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:39NN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s5;s1s6;s2;s9;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7724531 0.1883894 0.1635938 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= 11935 NPrTT= 60490 LenC2= 10530 LenP2D= 33912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.11D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -767.915651621222 -767.980374904012 -0.064723282790 -768.122674457999 -0.142299553987 -767.649694953504 0.472979504495 -768.181427160902 -0.531732207398 -768.227985029597 -0.046557868695 -768.230494725595 -0.002509695998 -768.230676842955 -0.000182117360 -768.230796218927 -0.000119375973 -768.230806161366 -0.000009942438 -768.230890476243 -0.000084314877 -768.230890020392 0.000000455851 -768.230890754967 -0.000000734574 -768.230891082439 -0.000000327473 -768.230891177358 -0.000000094919 -768.230891178195 -0.000000000836 -768.230891178220 -0.000000000025 -768.230891178228 -0.000000000008 -768.230891178 18 7.641796556395e+02 -4.463679800381e+03 1.591412212387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037457. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.18D+03 2.86D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.70D+02 2.45D+00. 117 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.09D+00 9.52D-02. 117 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.69D-04 1.65D-03. 63 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.82D-08 1.66D-05. 6 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.89D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.27D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 539 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.249 8.838 220.023 -23.003 8.700 114.442 657.861 16.473 461.776 -86.116 30.663 190.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3020.500S 2018-02-21T03:28:30.000+01:00 -14.04248 -14.02305 -9.93686 -9.92902 -9.91400 -9.90880 -9.90739 -9.90611 -9.90287 -9.89918 -9.89854 -9.89834 -9.89746 -9.89729 -9.89584 -9.89558 -9.89410 -9.89192 -9.88670 -0.92546 -0.78884 -0.77371 -0.73459 -0.71925 -0.70714 -0.69340 -0.66011 -0.65025 -0.62116 -0.60720 -0.57386 -0.55152 -0.54456 -0.52530 -0.51133 -0.48069 -0.46677 -0.45430 -0.44284 -0.43574 -0.42607 -0.41971 -0.41034 -0.38632 -0.38438 -0.37624 -0.36854 -0.36826 -0.36066 -0.35677 -0.35126 -0.34053 -0.34034 -0.32484 -0.31865 -0.30648 -0.30457 -0.29135 -0.28478 -0.28359 -0.28103 -0.27887 -0.27579 -0.24863 -0.21378 -0.21144 -0.19939 -0.15582 -0.06950 -0.03342 -0.02873 0.02755 0.06419 0.06858 0.07262 0.08708 0.09446 0.10767 0.11258 0.11710 0.11845 0.12180 0.12370 0.13320 0.13542 0.13748 0.14075 0.15080 0.15153 0.15558 0.16386 0.16543 0.17440 0.18416 0.19175 0.19720 0.20511 0.20674 0.21698 0.22329 0.22686 0.23175 0.23404 0.24265 0.24633 0.25075 0.26271 0.26739 0.27074 0.27300 0.28548 0.29405 0.29574 0.30333 0.30753 0.31229 0.31427 0.32164 0.32989 0.34002 0.34325 0.34747 0.35503 0.35781 0.36204 0.36581 0.36771 0.37655 0.37982 0.38571 0.39021 0.39626 0.40224 0.40886 0.41124 0.41573 0.41741 0.42148 0.42551 0.43597 0.44197 0.44379 0.45043 0.45517 0.46902 0.48677 0.49258 0.49902 0.51826 0.52803 0.53654 0.54725 0.56073 0.57480 0.58587 0.59286 0.59925 0.60568 0.62691 0.64409 0.64771 0.65498 0.66313 0.70298 0.71922 0.73269 0.74210 0.77756 0.79958 0.81908 0.82303 0.85824 0.88241 0.90347 0.92366 0.94244 0.95184 0.95701 0.96386 0.97590 0.98393 1.00328 1.00460 1.01940 1.03390 1.05142 1.08536 1.09169 1.10089 1.10890 1.11962 1.12729 1.13464 1.15525 1.15580 1.17807 1.18643 1.20165 1.20409 1.23614 1.26497 1.27880 1.29713 1.32156 1.37381 1.42870 1.45309 1.47713 1.49176 1.52004 1.62535 22.28343 22.45710 22.48765 22.53685 22.57278 22.58051 22.58589 22.62935 22.64090 22.65590 22.66824 22.67681 22.68868 22.71440 22.75269 22.77691 22.80707 31.45183 31.57758 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 N N 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 -0.083042 -0.012306 -0.365992 -0.387009 -0.386619 -0.404142 -0.379355 -0.431945 -0.388192 0.288979 0.206620 0.408295 -0.407576 -0.376823 -0.460384 -0.237952 -0.432044 -0.262052 -0.251304 0.204593 0.184527 0.203300 0.221417 0.218299 0.203530 0.211972 0.214071 0.240270 0.197250 0.223991 0.228026 0.196514 0.265885 0.210297 0.234926 0.221811 0.234399 0.222383 0.225381 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 N N C C C C C C C C C C C C C C C C C -0.083042 -0.012306 0.023128 0.037708 0.035210 0.021901 0.058165 0.020072 -0.191679 0.288979 0.206620 0.408295 -0.141691 -0.166526 -0.225458 -0.016141 -0.197645 -0.039669 -0.025923 0.00000 1.27504725e+00 -6.38666782e-01 -9.62222815e-04 3.34248554e+02 8.83821967e+00 2.20023129e+02 -2.30032399e+01 8.70020026e+00 1.14442354e+02 -26.0578 -3.8788 -0.0005 -0.0005 -0.0005 7.5997 13.0943 31.3820 63.7892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.2550 30.9134 63.7271 69.7461 126.3900 140.1473 169.7116 179.8278 229.0549 253.3576 257.0378 291.6835 301.3601 337.4042 355.1926 407.5586 426.6027 445.5860 475.4965 479.2356 497.2290 522.2965 532.7788 561.3323 593.1875 631.5081 652.1844 723.5586 739.8824 740.5386 759.3272 784.2747 787.0240 807.1480 818.4794 841.8453 855.2813 859.7685 878.7503 881.0899 899.9469 925.7592 956.7974 960.4572 976.5789 984.8954 991.4522 1000.4879 1013.8304 1035.4654 1050.1027 1085.7350 1090.3469 1100.9764 1131.9661 1150.9792 1170.4682 1173.2779 1183.5677 1185.6285 1222.4195 1234.7997 1237.3760 1248.8496 1267.0239 1274.1757 1295.9928 1313.9775 1329.8832 1338.0251 1341.8653 1350.1514 1353.5568 1355.3827 1362.6093 1399.1200 1404.7256 1415.2090 1440.7660 1451.2327 1454.8611 1455.7901 1466.9831 1469.6396 1475.5539 1481.6417 1516.9598 1545.2897 1585.5712 1588.0105 1627.4458 2961.9680 2972.2287 2973.0063 2977.6199 2986.3297 2989.9800 3020.6938 3027.5206 3035.6548 3040.9955 3058.3514 3067.8007 3076.0137 3117.1551 3120.3186 3128.2348 3141.7044 3146.1769 3161.1474 3162.8340 4.0243 3.7918 3.6137 3.9938 2.7275 2.7092 3.4519 3.7891 4.3370 2.9145 2.9746 3.3736 2.0424 4.2870 3.2929 3.2262 2.9327 2.3361 3.2803 2.9943 2.7213 5.3976 3.4281 3.0778 3.6985 5.1470 3.2097 2.6992 1.3702 1.4210 2.8180 5.4271 1.7834 1.4739 3.3483 2.3478 1.8226 1.5445 2.6684 2.7136 1.8775 1.3914 1.4043 2.0869 2.1359 1.3374 1.3761 2.1938 3.0281 2.2258 2.1049 2.0108 2.0703 2.0559 2.0388 1.4088 1.5436 1.1056 1.5299 1.2789 1.5492 1.8193 1.3097 1.6522 1.2162 1.9563 1.5069 1.3127 1.3314 1.3875 1.4112 1.3813 1.7070 1.4728 1.4183 2.5751 2.6470 3.5366 2.5523 1.1276 1.9187 1.1508 1.0977 1.1165 1.0876 1.1426 3.8524 4.5887 7.5428 5.1981 6.3686 1.0628 1.0612 1.0612 1.0615 1.0647 1.0657 1.1003 1.0959 1.1004 1.1011 1.0992 1.0862 1.1005 1.0857 1.0859 1.0881 1.0936 1.0938 1.0994 1.0967 0.0005 0.0021 0.0086 0.0114 0.0257 0.0314 0.0586 0.0722 0.1341 0.1102 0.1158 0.1691 0.1093 0.2875 0.2448 0.3157 0.3145 0.2733 0.4370 0.4052 0.3964 0.8675 0.5733 0.5714 0.7668 1.2094 0.8044 0.8326 0.4419 0.4591 0.9573 1.9668 0.6508 0.5658 1.3216 0.9804 0.7855 0.6727 1.2140 1.2412 0.8959 0.7026 0.7574 1.1343 1.2002 0.7643 0.7970 1.2938 1.8338 1.4061 1.3675 1.3966 1.4501 1.4683 1.5392 1.0996 1.2460 0.8967 1.2627 1.0592 1.3640 1.6344 1.1815 1.5182 1.1503 1.8713 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