Gaussian 09 GINC-KIMIK2023 CBGUSER 000264857 EM64L-G09RevD.01 5-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 260.2053999999998 0 1 AuxInfo=1/0/N:12,21,19,20,13,14,17,18,10,11,5,7,9,16,4,6,8,15,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s6;s8;s2;s10;s11s13;s1s3;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s7;s7;s9;s9;s10;s11;s12;s12;s12;s3;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21140.inp" -scrdir="/scratch/" chk=000264857.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 000264857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 15 7 8 12 9 15 34 5 6 9 22 7 23 24 8 10 25 26 11 27 28 13 29 14 30 31 32 33 14 35 36 16 17 18 19 37 20 38 21 39 21 40 41 1.2191 1.496 1.4294 1.4899 1.4801 1.3982 1.0129 1.5365 1.5112 1.5503 1.1218 1.5321 1.1034 1.1111 1.4194 1.4001 1.1128 1.1122 1.4137 1.1106 1.1192 1.396 1.0922 1.3929 1.0878 1.1009 1.1019 1.105 1.3978 1.0863 1.0893 1.5003 1.401 1.4005 1.3978 1.0913 1.3978 1.0897 1.3989 1.0892 1.3991 1.0889 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 15 5 5 5 6 6 9 4 4 4 7 7 23 4 4 8 2 2 2 5 5 25 2 2 6 3 3 3 4 4 27 6 6 13 8 8 14 2 2 2 31 31 32 10 10 14 11 11 13 1 1 3 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 12 12 15 34 34 6 9 22 9 22 22 7 23 24 23 24 24 8 10 10 5 25 26 25 26 26 6 11 11 4 27 28 27 28 28 13 29 29 14 30 30 31 32 33 32 33 33 14 35 35 13 36 36 3 16 16 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 116.128 111.3209 116.2223 120.8039 116.9264 121.2333 110.5964 112.5288 107.9955 108.9427 108.6376 108.0334 110.9369 111.2691 108.903 110.2531 109.4033 105.9295 121.9991 118.5502 119.4505 109.5628 107.5078 112.1001 109.9456 110.4634 107.1797 121.1828 119.6273 118.8897 112.0861 108.9288 108.7068 110.7885 109.3687 106.8003 121.1765 119.4311 119.3915 120.5445 120.1352 119.311 113.8489 109.4683 109.4138 108.7623 108.3146 106.7892 119.4279 120.1776 120.3945 120.5072 119.605 119.8878 121.4346 124.0726 114.487 118.6087 120.9214 120.4436 119.645 119.9181 120.4332 119.631 120.2593 120.1044 120.0588 119.8731 120.0667 120.0786 119.9094 120.0114 120.137 119.932 119.9301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 8 8 8 12 12 12 7 7 12 12 7 7 7 8 8 8 15 15 15 34 34 34 9 9 34 34 6 6 6 9 9 9 22 22 22 5 5 9 9 22 22 5 5 5 6 6 6 22 22 22 4 4 4 23 23 23 24 24 24 4 4 10 10 4 4 8 8 2 2 6 6 6 6 29 29 8 8 30 30 10 10 35 35 1 1 3 3 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 25 26 5 25 26 6 11 6 11 31 32 33 31 32 33 4 27 28 4 27 28 1 16 1 16 7 23 24 7 23 24 7 23 24 8 10 8 10 8 10 3 27 28 3 27 28 3 27 28 2 25 26 2 25 26 2 25 26 2 11 2 11 13 29 13 29 14 30 14 30 14 35 14 35 13 36 13 36 11 36 11 36 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 -46.7157 -166.1686 76.2914 177.2505 57.7977 -59.7424 19.955 -166.4077 153.8252 -32.5375 72.0679 -49.8881 -166.5945 -63.9212 174.1229 57.4165 95.7126 -141.3256 -25.303 -72.7845 50.1773 166.1998 4.1378 -176.7046 172.1364 -8.706 -48.02 -171.1584 72.4438 74.0749 -49.0634 -165.4612 -166.7731 70.0886 -46.3092 21.2537 -158.6223 -102.9215 77.2025 139.6162 -40.2597 70.8574 -51.0472 -168.5097 -166.1168 71.9786 -45.4839 -48.2724 -170.1771 72.3604 61.5966 179.5397 -62.3742 -174.6816 -56.7385 61.3476 -58.5701 59.373 177.4591 -6.8949 179.4219 172.98 -0.7032 -179.5319 0.124 0.5889 -179.7551 -173.2444 5.6447 0.5391 179.4282 -0.2904 179.766 -179.9464 0.11 -0.2463 179.7262 -179.1445 0.828 0.1145 -179.858 -179.942 0.0855 -55.3798 122.7609 125.488 -56.3713 179.0809 -0.2115 0.9311 -178.3613 -178.7977 0.3619 -0.6911 178.4686 -0.5096 179.9178 178.7791 -0.7935 0.0296 179.7376 -179.1313 0.5767 -0.1462 -179.8054 179.4257 -0.2336 0.3878 -179.9529 -179.3199 0.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11776 LenP2D= 37366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.98D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00247 0.00430 0.00543 0.00580 0.00683 0.00773 0.01007 0.01360 0.01444 0.01671 0.01771 0.01942 0.02034 0.02087 0.02092 0.02099 0.02103 0.02106 0.02109 0.02112 0.02114 0.02124 0.02130 0.02151 0.02166 0.02200 0.03357 0.03686 0.04018 0.04588 0.04672 0.04929 0.05325 0.05367 0.05796 0.06119 0.06877 0.07319 0.07983 0.08073 0.09070 0.09433 0.11293 0.12818 0.14827 0.15234 0.15759 0.15968 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16075 0.16128 0.16314 0.17220 0.19910 0.21832 0.21919 0.22000 0.22022 0.22177 0.22433 0.23104 0.23647 0.23680 0.24132 0.24728 0.25244 0.26901 0.27784 0.28076 0.28922 0.30384 0.31376 0.31829 0.32221 0.32290 0.32396 0.32502 0.32512 0.32847 0.33262 0.33316 0.33476 0.33614 0.34238 0.34540 0.34664 0.34792 0.34879 0.34893 0.34925 0.34935 0.34982 0.35248 0.35508 0.39178 0.40038 0.41659 0.41785 0.42408 0.44541 0.44851 0.45203 0.45504 0.45710 0.45894 0.46057 0.46379 0.46612 0.49100 0.82013 RFO step: Lambda=-5.58233668D-08. 1 2 0.00126688 0.00000067 0.00000042 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.40710 2.78333 2.66034 2.76790 2.78245 2.62068 1.92669 2.91905 2.88493 2.95548 2.09062 2.91206 2.09205 2.08971 2.71597 2.66934 2.08963 2.11000 2.70031 2.08948 2.08458 2.66909 2.07508 2.66315 2.06687 2.10225 2.08422 2.09182 2.67027 2.06880 2.07204 2.85185 2.68017 2.68342 2.66461 2.06914 2.66925 2.07325 2.67445 2.07016 2.67254 2.07037 2.07054 2.08682 2.06170 2.09842 2.11219 2.08093 2.08642 1.93211 1.96549 1.90547 1.92031 1.89325 1.84388 1.93888 1.92892 1.91083 1.91529 1.89483 1.87361 2.11821 2.08313 2.08183 1.93259 1.89001 1.93950 1.91576 1.92001 1.86443 2.10766 2.10877 2.06666 1.97928 1.89621 1.88080 1.93006 1.88902 1.88572 2.13012 2.06228 2.09075 2.11169 2.09780 2.07369 1.97192 1.90434 1.93905 1.88541 1.88129 1.87885 2.07020 2.10426 2.10872 2.10580 2.08003 2.09736 2.11877 2.12601 2.03840 2.04750 2.15563 2.07980 2.10291 2.05939 2.12085 2.10030 2.10893 2.07310 2.09622 2.09240 2.09456 2.09656 2.09173 2.09484 2.09038 2.09759 2.09516 -0.69807 -2.79928 1.44130 2.72868 0.62747 -1.41514 0.21204 -2.94473 3.06240 -0.09437 1.74483 -0.35268 -2.42146 -1.10965 3.07603 1.00726 1.41172 -2.71786 -0.67880 -1.63779 0.51581 2.55487 -0.02675 3.12035 3.02247 -0.11361 -0.83290 -2.96327 1.25967 1.32505 -0.80533 -2.86558 -2.91588 1.23693 -0.82332 0.36104 -2.78737 -1.82268 1.31210 2.45138 -0.69704 1.14608 -0.98883 -3.05127 -2.97262 1.17565 -0.88679 -0.93243 -3.06734 1.15340 1.01193 3.09774 -1.13874 -3.13298 -1.04717 0.99954 -1.09012 0.99568 3.04240 -0.03584 3.12057 3.11257 -0.01421 -3.12628 0.02508 0.00864 -3.12319 -3.11555 0.03086 0.01121 -3.12556 0.00045 -3.13985 3.13213 -0.00817 -0.00224 3.14079 3.13459 -0.00556 -0.00372 3.13642 3.13657 -0.00647 -0.33891 2.77821 2.79715 -0.36891 3.13903 0.00617 0.02080 -3.11206 -3.13349 -0.03695 -0.01679 3.07974 -0.00863 3.13619 3.12392 -0.01444 0.00063 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0.00049 0.00048 0.00043 0.00045 0.00025 0.00022 0.00030 0.00019 0.00016 0.00024 -0.00014 0.00004 -0.00009 0.00010 -0.00034 -0.00041 -0.00035 -0.00036 -0.00043 -0.00037 -0.00037 -0.00044 -0.00038 0.00049 0.00037 0.00047 0.00035 0.00042 0.00030 -0.00069 -0.00072 -0.00064 -0.00071 -0.00074 -0.00066 -0.00062 -0.00065 -0.00058 -0.00017 -0.00021 -0.00024 -0.00011 -0.00015 -0.00017 -0.00016 -0.00020 -0.00022 -0.00018 -0.00015 -0.00006 -0.00003 0.00006 0.00014 -0.00006 0.00003 0.00007 0.00000 0.00004 -0.00003 0.00014 0.00006 0.00005 -0.00002 0.00004 -0.00008 0.00011 -0.00001 -0.00013 -0.00001 -0.00006 0.00007 0.00011 0.00009 -0.00008 -0.00010 -0.00008 -0.00006 -0.00006 -0.00005 0.00000 0.00007 -0.00002 0.00005 0.00006 0.00004 0.00004 0.00002 0.00010 0.00002 0.00003 -0.00005 0.00003 -0.00002 0.00005 0.00000 -0.00011 -0.00006 -0.00003 0.00002 0.00023 0.00013 0.00004 0.00014 -0.00012 -0.00012 -0.00001 -0.00007 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 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0.00110 0.00051 0.00047 0.00063 -0.00026 -0.00024 0.00022 0.00025 -0.00034 -0.00035 -0.00033 -0.00040 -0.00041 -0.00039 -0.00041 -0.00042 -0.00040 0.00042 0.00029 0.00046 0.00033 0.00041 0.00027 -0.00084 -0.00093 -0.00088 -0.00091 -0.00100 -0.00095 -0.00080 -0.00089 -0.00084 -0.00016 -0.00021 -0.00025 -0.00009 -0.00014 -0.00017 -0.00015 -0.00020 -0.00023 -0.00006 -0.00022 0.00007 -0.00009 0.00013 0.00015 -0.00001 0.00001 -0.00009 -0.00019 0.00007 -0.00003 0.00012 -0.00001 0.00010 -0.00003 0.00005 -0.00005 0.00014 0.00004 -0.00014 -0.00004 -0.00001 0.00009 -0.00018 -0.00012 -0.00021 -0.00014 -0.00003 0.00000 -0.00010 -0.00006 -0.00005 -0.00001 0.00003 0.00006 0.00007 0.00004 0.00004 0.00000 0.00006 0.00003 0.00004 0.00001 0.00001 -0.00006 0.00005 -0.00002 -0.00008 -0.00001 -0.00005 0.00002 2.40733 2.78346 2.66038 2.76805 2.78233 2.62056 1.92668 2.91898 2.88490 2.95550 2.09064 2.91203 2.09205 2.08972 2.71593 2.66933 2.08964 2.11000 2.70030 2.08947 2.08460 2.66907 2.07507 2.66314 2.06688 2.10221 2.08420 2.09185 2.67028 2.06879 2.07203 2.85176 2.68010 2.68351 2.66465 2.06912 2.66918 2.07324 2.67440 2.07016 2.67256 2.07036 2.07054 2.08687 2.06153 2.09843 2.11224 2.08103 2.08630 1.93207 1.96550 1.90543 1.92028 1.89335 1.84389 1.93891 1.92898 1.91080 1.91525 1.89483 1.87358 2.11816 2.08318 2.08183 1.93262 1.89002 1.93953 1.91564 1.92006 1.86443 2.10771 2.10872 2.06666 1.97927 1.89634 1.88083 1.92996 1.88892 1.88578 2.13012 2.06227 2.09075 2.11170 2.09780 2.07368 1.97189 1.90435 1.93911 1.88548 1.88125 1.87878 2.07020 2.10426 2.10872 2.10578 2.08001 2.09740 2.11863 2.12595 2.03860 2.04762 2.15553 2.07978 2.10289 2.05940 2.12086 2.10032 2.10887 2.07314 2.09625 2.09240 2.09453 2.09653 2.09176 2.09482 2.09039 2.09756 2.09518 -0.69748 -2.79857 1.44199 2.72971 0.62862 -1.41400 0.21157 -2.94503 3.06145 -0.09516 1.74506 -0.35253 -2.42124 -1.10898 3.07663 1.00791 1.41270 -2.71693 -0.67770 -1.63727 0.51628 2.55551 -0.02702 3.12011 3.02269 -0.11337 -0.83324 -2.96362 1.25933 1.32464 -0.80574 -2.86597 -2.91629 1.23651 -0.82372 0.36147 -2.78708 -1.82222 1.31242 2.45178 -0.69677 1.14524 -0.98976 -3.05215 -2.97353 1.17465 -0.88774 -0.93323 -3.06823 1.15256 1.01177 3.09753 -1.13898 -3.13306 -1.04731 0.99937 -1.09027 0.99549 3.04216 -0.03590 3.12035 3.11264 -0.01429 -3.12615 0.02522 0.00863 -3.12318 -3.11564 0.03067 0.01128 -3.12559 0.00056 -3.13986 3.13222 -0.00820 -0.00220 3.14074 3.13474 -0.00552 -0.00386 3.13638 3.13657 -0.00638 -0.33909 2.77810 2.79694 -0.36906 3.13900 0.00617 0.02070 -3.11213 -3.13353 -0.03697 -0.01677 3.07980 -0.00855 3.13623 3.12396 -0.01444 0.00070 3.12989 -3.09678 0.03241 -0.00774 -3.13814 3.13066 0.00026 0.01164 -3.14113 -3.11753 0.01289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000012 0.004324 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.919603e-08 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 15 7 8 12 9 15 34 5 6 9 22 7 23 24 8 10 25 26 11 27 28 13 29 14 30 31 32 33 14 35 36 16 17 18 19 37 20 38 21 39 21 40 41 1.2738 1.4729 1.4078 1.4647 1.4724 1.3868 1.0196 1.5447 1.5266 1.564 1.1063 1.541 1.1071 1.1058 1.4372 1.4126 1.1058 1.1166 1.4289 1.1057 1.1031 1.4124 1.0981 1.4093 1.0937 1.1125 1.1029 1.1069 1.413 1.0948 1.0965 1.5091 1.4183 1.42 1.4101 1.0949 1.4125 1.0971 1.4153 1.0955 1.4142 1.0956 1.0957 -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 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 7 7 8 9 9 15 5 5 5 6 6 9 4 4 4 7 7 23 4 4 8 2 2 2 5 5 25 2 2 6 3 3 3 4 4 27 6 6 13 8 8 14 2 2 2 31 31 32 10 10 14 11 11 13 1 1 3 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 12 12 15 34 34 6 9 22 9 22 22 7 23 24 23 24 24 8 10 10 5 25 26 25 26 26 6 11 11 4 27 28 27 28 28 13 29 29 14 30 30 31 32 33 32 33 33 14 35 35 13 36 36 3 16 16 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 20 41 41 119.5659 118.1268 120.2308 121.0197 119.2285 119.5429 110.7018 112.6145 109.1755 110.0257 108.4753 105.6464 111.0896 110.519 109.4823 109.7382 108.5659 107.3497 121.3647 119.3543 119.2798 110.7293 108.2899 111.1254 109.7649 110.0083 106.8242 120.76 120.8237 118.4108 113.4046 108.6446 107.7617 110.5844 108.233 108.0435 122.0468 118.1598 119.791 120.9907 120.1952 118.8136 112.9827 109.1109 111.0992 108.0262 107.7898 107.6505 118.6138 120.5652 120.821 120.6534 119.1768 120.1698 121.3964 121.8112 116.7916 117.3133 123.5086 119.1636 120.4881 117.9942 121.5158 120.3381 120.8328 118.7799 120.1047 119.8855 120.0096 120.1238 119.8472 120.0252 119.77 120.1833 120.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 8 8 8 12 12 12 7 7 12 12 7 7 7 8 8 8 15 15 15 34 34 34 9 9 34 34 6 6 6 9 9 9 22 22 22 5 5 9 9 22 22 5 5 5 6 6 6 22 22 22 4 4 4 23 23 23 24 24 24 4 4 10 10 4 4 8 8 2 2 6 6 6 6 29 29 8 8 30 30 10 10 35 35 1 1 3 3 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 25 26 5 25 26 6 11 6 11 31 32 33 31 32 33 4 27 28 4 27 28 1 16 1 16 7 23 24 7 23 24 7 23 24 8 10 8 10 8 10 3 27 28 3 27 28 3 27 28 2 25 26 2 25 26 2 25 26 2 11 2 11 13 29 13 29 14 30 14 30 14 35 14 35 13 36 13 36 11 36 11 36 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 -39.9962 -160.3868 82.5802 156.342 35.9514 -81.0816 12.1492 -168.7206 175.4626 -5.4071 99.9712 -20.2072 -138.7392 -63.5781 176.2435 57.7115 80.8857 -155.7221 -38.8927 -93.8382 29.554 146.3834 -1.5329 178.7828 173.1746 -6.5097 -47.7215 -169.7828 72.1735 75.9195 -46.1418 -164.1855 -167.0679 70.8708 -47.1728 20.6862 -159.7046 -104.4317 75.1775 140.4535 -39.9373 65.6658 -56.6559 -174.8249 -170.3187 67.3595 -50.8094 -53.4241 -175.7458 66.0852 57.9794 177.4872 -65.2448 -179.5064 -59.9986 57.2694 -62.4592 57.0485 174.3165 -2.0536 178.7956 178.3369 -0.8139 -179.1224 1.4367 0.495 -178.9458 -178.5079 1.7684 0.6424 -179.0813 0.0256 -179.9001 179.4576 -0.4681 -0.1284 179.954 179.599 -0.3186 -0.213 179.7037 179.7125 -0.3707 -19.4181 159.18 160.2648 -21.1372 179.8531 0.3533 1.1917 -178.3081 -179.5356 -2.1173 -0.962 176.4563 -0.4944 179.6905 178.9875 -0.8276 0.0364 179.3274 -177.4344 1.8566 -0.4442 -179.7989 179.3706 0.0159 0.6717 -179.9727 -178.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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3.949847 5.113504 5.242182 4.723231 5.704024 6.456669 6.295141 7.583144 7.450236 8.027228 2.425252 1.782854 0.000000 6.507420 2.101035 4.774002 3.501630 2.179424 3.903769 1.105784 3.368469 4.206698 5.313544 4.563892 2.622449 6.141882 5.814795 5.939188 6.809130 7.877674 6.937299 8.891708 8.074495 8.980790 4.320826 2.514553 2.476785 0.000000 5.606688 2.145110 3.685548 2.838360 2.190622 3.258952 1.116562 2.976453 2.942730 4.589206 4.211424 2.986555 5.475861 5.304513 5.006470 5.997191 7.223433 6.079847 8.308597 7.339525 8.361599 3.876852 2.506025 3.092678 1.784429 0.000000 3.837459 3.549922 2.105121 2.210107 2.822730 2.848482 2.912016 3.440747 1.105703 3.696411 4.580564 4.723105 4.784385 5.140071 3.351809 4.545002 5.798745 4.818648 6.994750 6.208676 7.172215 3.077844 2.992661 3.878518 3.872046 2.288024 0.000000 2.542419 4.482947 2.091847 2.177717 3.517423 2.677677 4.138421 3.838378 1.103113 2.849158 4.784766 5.810869 4.048441 4.868858 2.634593 4.085735 5.081669 4.808069 6.417180 6.204301 6.897701 2.490119 3.781492 4.332514 5.177203 3.857106 1.787464 0.000000 3.515635 4.628797 4.198606 2.703712 4.159188 2.159890 4.917846 3.445566 3.154143 1.098083 3.906113 5.920948 2.177584 3.428224 4.295867 5.767594 6.315847 6.837682 7.725231 8.159365 8.549665 2.484477 4.855308 4.407663 5.941874 5.156066 3.881666 2.573622 0.000000 7.786408 2.713422 6.978541 4.771641 4.929301 3.460092 4.164732 2.193230 5.587048 3.901638 1.093742 2.524680 3.432897 2.160584 7.919106 9.317839 10.268094 9.888618 11.593415 11.261858 12.049288 5.514748 5.984740 4.998479 4.736893 4.569152 5.310951 5.742349 4.999687 0.000000 8.095612 2.157633 6.617622 4.914170 4.518756 4.196278 3.150027 2.867183 5.437589 5.205615 2.964837 1.112461 5.271525 4.295931 7.835408 9.037462 10.186076 9.266709 11.378894 10.567215 11.554034 5.914639 5.321610 4.843913 3.381756 3.257552 4.794195 5.943062 6.206354 2.451875 0.000000 8.151854 2.102288 6.539392 4.878321 3.951632 4.575530 2.565883 3.394035 5.621245 5.826468 3.961553 1.102923 6.178754 5.369884 7.749193 8.784860 9.881996 8.946361 10.973822 10.143388 11.094130 5.790187 4.600216 4.068660 2.205209 3.014363 5.098399 6.377302 6.729772 3.608967 1.792590 0.000000 8.305189 2.130263 7.103028 4.972995 4.425187 4.177455 3.363267 2.796269 5.952133 5.149440 2.790073 1.106943 5.156019 4.129304 8.173293 9.388750 10.377295 9.787226 11.585593 11.064008 11.901323 5.769163 5.350331 4.322053 3.410379 3.998848 5.601491 6.482600 6.170055 2.204785 1.793143 1.783850 0.000000 3.225290 5.127364 1.019560 3.120664 3.251675 4.478207 3.956375 5.284904 2.161842 5.305189 6.609037 6.351045 6.625766 7.177473 2.087362 2.613580 3.968540 2.607373 4.950286 3.946458 4.944176 3.413028 2.585719 4.181770 4.536613 3.504942 2.380608 2.961965 5.126801 7.362040 6.661405 6.419684 7.229069 0.000000 5.965249 5.367737 6.506672 4.720748 5.945690 3.459832 6.234908 3.960229 5.236260 2.183131 3.447125 6.232912 1.094764 2.186413 6.752156 8.239293 8.795882 9.251342 10.203578 10.600613 11.032608 4.773904 6.863782 6.061494 7.219240 6.510533 5.606940 4.619037 2.514732 4.337566 6.295752 7.260211 6.173091 7.368384 0.000000 7.726173 4.631430 7.593940 5.461473 6.207909 3.935397 5.921996 3.455815 6.154301 3.429146 2.166785 4.909426 2.180891 1.096476 8.221676 9.721256 10.490025 10.528505 11.889014 11.925495 12.551575 5.897155 7.271788 6.261599 6.723933 6.256227 6.146110 5.867280 4.342959 2.470965 4.794349 6.006850 4.595483 8.244030 2.525027 0.000000 2.509949 8.278898 3.989141 5.386768 6.057822 6.591449 7.437046 7.916115 5.017904 6.639293 9.044438 9.720559 7.950218 9.056347 2.651235 2.160620 1.094941 3.428626 2.191179 3.919254 3.450230 4.612352 5.570815 6.362152 8.056020 7.450162 5.973125 4.988627 5.789899 10.047549 10.223500 9.978421 10.290058 4.463657 8.224406 10.066236 0.000000 4.057401 7.188976 2.690562 5.145598 5.281816 6.497100 5.960132 7.358580 4.045981 7.164877 8.650325 8.347619 8.484532 9.141635 2.833444 2.194777 3.449303 1.097117 3.922061 2.165875 3.434558 5.243503 4.459162 6.130455 6.403462 5.405905 4.213255 4.535095 6.808504 9.406838 8.592438 8.327464 9.269110 2.095852 9.114818 10.190492 4.341445 0.000000 4.919253 10.362441 5.852337 7.610464 7.996280 8.943255 9.321872 10.191031 7.138651 9.118954 11.404807 11.750891 10.453829 11.518060 4.674724 3.446114 2.174319 3.921362 1.095481 3.440924 2.180339 6.920797 7.269731 8.291499 9.766091 9.261160 7.948425 7.242674 8.304232 12.364975 12.275406 11.849072 12.386962 5.972140 10.749528 12.547467 2.528348 5.017413 0.000000 5.836911 9.474916 5.023398 7.405774 7.389224 8.836920 8.153509 9.725409 6.456391 9.473187 11.055634 10.603148 10.829776 11.547220 4.753068 3.448151 3.920215 2.176207 3.441219 1.095594 2.179689 7.323533 6.422265 8.080141 8.416904 7.673679 6.689138 6.903982 9.011230 11.810179 10.913681 10.457182 11.512933 4.451953 11.410677 12.609110 5.014590 2.486191 4.347484 0.000000 6.172089 10.856084 6.234082 8.412105 8.531697 9.860381 9.609600 10.940925 7.691127 10.292650 12.254183 12.119118 11.673461 12.579304 5.442699 3.935205 3.441339 3.442066 2.182370 2.179960 1.095683 8.001992 7.606269 9.002846 9.908988 9.344558 8.223596 7.987966 9.632237 13.115333 12.561605 12.045488 12.906777 5.962360 12.116316 13.644688 4.360130 4.335690 2.514033 2.511055 0.000000 0.7710309 0.1285430 0.1146009 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= 237 238 238 238 238 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 70626 LenC2= 11728 LenP2D= 37188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.099209437443 -881.102450623789 -0.003241186346 -881.321452524649 -0.219001900859 -880.657287153295 0.664165371354 -881.409358955591 -0.752071802296 -881.463799168654 -0.054440213064 -881.467281316690 -0.003482148035 -881.467353508650 -0.000072191960 -881.467405415855 -0.000051907205 -881.467407860290 -0.000002444434 -881.467521942179 -0.000114081889 -881.467522054207 -0.000000112028 -881.467522325748 -0.000000271541 -881.467522521513 -0.000000195765 -881.467522561531 -0.000000040019 -881.467522562698 -0.000000001167 -881.467522562747 -0.000000000049 -881.467522562737 0.000000000010 -881.467522563 18 8.776134047537e+02 -5.165949567867e+03 1.849136393064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64849626e-01 -1.96857205e+00 -1.39925924e-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 8 7 7 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 -0.018530468 0.068851036 0.005847194 0.006047067 -0.010306031 0.019696570 -0.009580889 0.005515400 0.004801717 0.005342166 0.003558371 -0.006372155 0.000480254 -0.001233297 -0.007617617 0.003495009 -0.001973415 -0.003936164 -0.006900681 -0.001464374 -0.011060575 -0.001935442 -0.010999690 -0.009273562 0.006608961 0.005717967 0.007420515 0.002845533 0.004691631 0.001572150 -0.003725087 -0.004303361 0.001118564 -0.004503631 0.003348062 -0.015812343 0.000393581 0.011789618 0.000784857 -0.009255464 0.003475242 0.002733150 0.010297541 -0.064307013 -0.004134267 -0.011648355 0.002729473 0.000360538 -0.001113114 0.007312008 -0.005506003 -0.003280215 -0.006172183 0.005222477 0.003535593 0.005226371 -0.008184166 0.005519904 -0.006497843 0.006003455 0.010929391 -0.003389977 -0.001679671 -0.002634010 -0.003541729 0.008326301 0.002673591 -0.001465015 0.001388824 -0.001031285 -0.001685470 0.003254527 -0.000160672 0.003667165 0.002220300 -0.001214198 0.000288455 0.002753438 0.000360723 0.001244238 -0.002117337 0.004791095 -0.008662753 -0.005641647 0.003697596 0.000825301 -0.000584218 -0.003167656 -0.000103334 0.000297803 0.002053646 0.001441371 0.006851251 0.001895472 -0.000900505 -0.000731310 0.001439476 -0.003350782 0.001136675 0.006839500 -0.005041686 -0.001205283 -0.000656271 0.006030740 0.000394996 -0.004365230 0.001579384 0.000763379 -0.001921757 0.001691288 -0.000891937 -0.002328473 -0.001371266 0.003185773 0.002131538 0.001568437 -0.003491453 0.002446383 -0.002755864 0.002850476 0.004128882 -0.001025969 -0.000745221 0.068851036 0.010112861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.483334779863 -881.483350999803 -0.000016219940 -881.483348465258 0.000002534545 -881.483351244892 -0.000002779634 -881.483351323127 -0.000000078234 -881.483351327327 -0.000000004201 -881.483351328074 -0.000000000747 -881.483351328091 -0.000000000016 -881.483351328086 0.000000000005 -881.483351328 9 8.769294330547e+02 -5.146940175685e+03 1.840115103325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85920 0.97077 0.86573 1.28385 1.04832 1.04474 0.42984 0.25822 0.38575 1.15908 0.83119 0.80666 0.71703 0.92882 0.93658 1.23093 0.05547 0.05686 0.43236 1.15916 0.83114 0.82283 0.71369 0.96848 0.98863 1.15253 0.14728 0.14275 0.44846 1.17430 0.81399 0.72226 0.61416 0.87337 0.88564 0.87257 0.03936 0.07659 0.10471 1.17426 0.81417 0.72075 0.65535 0.89934 0.86745 0.90209 0.17609 0.08111 0.17523 1.17431 0.81393 0.74420 0.40324 0.87941 0.91428 0.81238 -0.17955 -0.14465 0.22467 1.17432 0.81424 0.73125 0.63250 0.79533 0.90552 0.92946 0.08099 0.17168 0.18383 1.17438 0.81387 0.75906 0.37846 0.94607 0.82937 0.79869 -0.08645 -0.02989 0.19968 1.17435 0.81416 0.73421 0.64323 0.75450 0.96902 0.90243 0.04310 0.27981 0.14279 1.17438 0.81402 0.75080 0.56625 0.93244 0.92116 0.76148 0.16761 0.08454 0.25087 1.17430 0.81408 0.74428 0.53958 0.90476 0.92413 0.80924 0.13806 0.04406 0.28921 1.17425 0.81437 0.73317 0.70505 0.86147 0.88263 0.94432 0.13540 0.17869 0.21850 1.17436 0.81419 0.74812 0.52585 0.90255 0.93031 0.78785 -0.01639 0.15249 0.25651 1.17442 0.81411 0.75325 0.54269 0.92885 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278916 -0.154985 -0.374960 -0.176966 -0.465842 0.357787 -0.419132 0.216765 -0.457609 -0.423564 -0.381704 -0.647839 -0.275847 -0.245418 0.162387 0.262077 -0.351029 -0.358094 -0.222455 -0.237302 -0.227293 0.275134 0.195293 0.235385 0.212698 0.199510 0.229006 0.274786 0.250444 0.229706 0.222989 0.216354 0.235558 0.298677 0.223589 0.217609 0.275264 0.214264 0.232462 0.228822 0.232389 0.00000 4.58417042e-01 -2.18993381e+00 3.15988941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1652 -5.5663 0.8032 5.7433 -106.3110 -118.6782 -126.1699 0.9549 -2.7274 -4.4312 10.7421 -1.6252 -9.1169 0.9549 -2.7274 -4.4312 94.1780 -1.5959 1.8390 -23.9784 -38.7125 -5.0090 21.7823 2.4567 3.6192 -24.7418 -9140.6200 -1601.7905 -400.6189 -103.3021 -185.7330 -119.9410 16.0632 13.5451 6.2066 -1881.8125 -1884.4804 -348.2215 -100.3159 6.9893 -13.6403 0 -881.4833513 4.012E-9 2.758E-5 7.9864547,-1.2082899,-6.7781648,0.7099567,-2.0277877,-3.2944715 C01 [X(C18H20N2O1)] 0.458417 -2.1899338 0.3159889 @ -0.000057809 0.000122340 -0.000036484 -0.000003211 0.000032292 -0.000008940 -0.000026481 0.000043557 -0.000019914 -0.000020087 -0.000014190 0.000000662 -0.000004185 0.000018475 0.000013650 -0.000002257 0.000001176 0.000003940 0.000035770 -0.000014063 0.000011113 0.000012442 0.000028667 -0.000016302 0.000044316 -0.000013834 0.000021052 -0.000001900 -0.000000044 0.000005212 -0.000000846 0.000002167 0.000001790 -0.000013943 -0.000038461 0.000038843 0.000006658 -0.000004801 -0.000010694 -0.000003867 0.000000372 0.000010186 0.000072922 -0.000189667 0.000073572 -0.000022984 0.000062965 -0.000029748 -0.000020446 -0.000008231 0.000008100 0.000039625 -0.000022206 0.000007451 0.000022935 -0.000022066 0.000012976 -0.000035489 -0.000008015 0.000015024 -0.000000756 0.000022302 -0.000012989 0.000007084 -0.000002763 -0.000003423 0.000001940 -0.000004795 -0.000005308 0.000001182 0.000000576 -0.000007044 0.000003692 0.000001288 -0.000009638 -0.000002004 -0.000004060 -0.000004131 -0.000010939 0.000003616 -0.000004610 -0.000005097 0.000005759 -0.000012421 -0.000002155 0.000000311 0.000000407 -0.000000256 -0.000003649 -0.000002782 -0.000000067 0.000005743 -0.000014890 -0.000004220 0.000007214 -0.000004662 -0.000013593 -0.000001543 -0.000009209 -0.000001497 0.000002929 -0.000007921 0.000000355 -0.000001819 0.000001372 0.000001348 -0.000002580 -0.000001455 0.000000000 -0.000005265 0.000002028 0.000000220 -0.000000601 -0.000002163 0.000002207 -0.000000576 0.000002392 0.000002010 0.000000336 -0.000003440 -0.000000617 0.000001144 -0.000001598 260.2053999999998 AuxInfo=1/0/N:12,21,19,20,13,14,17,18,10,11,5,7,9,16,4,6,8,15,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s6;s8;s2;s10;s11s13;s1s3;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s7;s7;s9;s9;s10;s11;s12;s12;s12;s3;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264857 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:12,21,19,20,13,14,17,18,10,11,5,7,9,16,4,6,8,15,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s6;s8;s2;s10;s11s13;s1s3;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s7;s7;s9;s9;s10;s11;s12;s12;s12;s3;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21855.inp" -scrdir="/scratch/" chk=000264857-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 000264857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000042 0.065822 0.024330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.831556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1548.4123431315 250 584 250 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:12,21,19,20,13,14,17,18,10,11,5,7,9,16,4,6,8,15,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s6;s8;s2;s10;s11s13;s1s3;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s7;s7;s9;s9;s10;s11;s12;s12;s12;s3;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278327 0.000000 2.320835 4.973345 0.000000 3.349290 2.953654 2.538393 0.000000 4.450830 2.480071 3.129591 1.544694 0.000000 4.353891 2.473279 3.852528 1.526640 2.526651 0.000000 5.663014 1.472873 4.015590 2.544365 1.540997 2.882289 0.000000 5.723211 1.407790 4.864254 2.584620 2.869264 1.437227 2.489468 0.000000 2.814764 3.851708 1.472410 1.563970 2.586506 2.532168 3.230274 3.530102 0.000000 4.322847 3.751373 4.492035 2.537749 3.819276 1.412554 4.292447 2.459011 3.215196 0.000000 6.761747 2.466837 6.125202 3.877223 4.285927 2.462067 3.801108 1.428943 4.713121 2.808114 0.000000 7.724133 1.464711 6.306513 4.414621 3.807085 3.813020 2.519677 2.490707 5.200699 4.949003 2.880093 0.000000 5.631412 4.273047 5.836923 3.854838 4.974492 2.471341 5.168617 2.865491 4.490675 1.412423 2.452215 5.164779 0.000000 6.721751 3.756604 6.528439 4.365033 5.146678 2.838984 4.954765 2.470170 5.098890 2.429662 1.409280 4.289102 1.413048 0.000000 1.273782 6.067999 1.386805 3.289191 4.061074 4.564374 5.195873 5.782769 2.489133 4.889167 6.974906 7.468966 6.256326 7.171182 0.000000 2.434457 7.282680 2.467271 4.627689 5.096512 6.000295 6.231487 7.157672 3.845938 6.384709 8.407575 8.640998 7.759120 8.663708 1.509133 0.000000 2.864151 8.314152 3.716661 5.526382 6.036751 6.852833 7.324257 8.100283 4.970809 7.073297 9.309755 9.715476 8.429512 9.449692 2.500655 1.418288 0.000000 3.709137 7.688321 2.952255 5.361895 5.576151 6.770121 6.484741 7.766003 4.411183 7.327756 9.064950 8.934442 8.690098 9.466346 2.580699 1.420004 2.447608 0.000000 4.266052 9.528567 4.901552 6.831999 7.187420 8.206908 8.441748 9.412704 6.250761 8.476159 10.658405 10.895080 9.837424 10.842472 3.810536 2.455419 1.410052 2.825890 0.000000 4.874836 8.991304 4.352729 6.702718 6.809007 8.140844 7.728420 9.129807 5.817877 8.691971 10.448255 10.208435 10.063857 10.859582 3.864984 2.457197 2.824743 1.412506 2.447580 0.000000 5.101509 9.833692 5.160237 7.342645 7.526488 8.779018 8.622014 9.875797 6.609983 9.202221 11.177105 11.120440 10.582011 11.487781 4.347165 2.839522 2.448083 2.449565 1.415260 1.414247 0.000000 2.751155 3.875952 2.689625 1.106309 2.175458 2.150577 3.485951 3.388957 2.145510 2.690532 4.555703 5.335961 4.070082 4.821072 2.956388 4.262459 4.917268 5.229729 6.250060 6.501768 6.939172 0.000000 4.303546 3.433537 2.731762 2.193283 1.107064 3.484477 2.180036 3.931776 2.739862 4.692408 5.358302 4.648259 5.938013 6.199975 3.647271 4.416009 5.390764 4.737124 6.422259 5.888385 6.638498 2.594028 0.000000 4.958693 2.736871 4.012008 2.179064 1.105824 2.869276 2.163943 3.104692 3.520242 4.051226 4.400539 3.949847 5.113503 5.242181 4.723231 5.704024 6.456669 6.295141 7.583143 7.450236 8.027227 2.425251 1.782854 0.000000 6.507420 2.101035 4.774002 3.501630 2.179424 3.903769 1.105783 3.368469 4.206698 5.313544 4.563892 2.622449 6.141881 5.814795 5.939188 6.809130 7.877674 6.937299 8.891708 8.074496 8.980790 4.320826 2.514554 2.476785 0.000000 5.606687 2.145109 3.685547 2.838360 2.190622 3.258952 1.116563 2.976453 2.942729 4.589206 4.211424 2.986556 5.475860 5.304514 5.006470 5.997191 7.223433 6.079847 8.308596 7.339525 8.361598 3.876852 2.506025 3.092677 1.784429 0.000000 3.837459 3.549922 2.105120 2.210107 2.822730 2.848482 2.912016 3.440747 1.105703 3.696411 4.580564 4.723105 4.784385 5.140071 3.351809 4.545002 5.798745 4.818648 6.994750 6.208676 7.172215 3.077844 2.992661 3.878518 3.872046 2.288023 0.000000 2.542418 4.482947 2.091846 2.177717 3.517423 2.677678 4.138421 3.838378 1.103113 2.849158 4.784766 5.810869 4.048441 4.868858 2.634592 4.085734 5.081669 4.808069 6.417180 6.204301 6.897701 2.490118 3.781491 4.332513 5.177203 3.857105 1.787464 0.000000 3.515635 4.628797 4.198605 2.703712 4.159188 2.159890 4.917846 3.445566 3.154143 1.098083 3.906113 5.920948 2.177585 3.428224 4.295866 5.767594 6.315847 6.837682 7.725230 8.159364 8.549665 2.484477 4.855308 4.407663 5.941873 5.156066 3.881665 2.573622 0.000000 7.786408 2.713423 6.978541 4.771640 4.929301 3.460092 4.164732 2.193231 5.587048 3.901637 1.093742 2.524680 3.432897 2.160584 7.919105 9.317839 10.268094 9.888618 11.593415 11.261858 12.049288 5.514748 5.984740 4.998479 4.736892 4.569152 5.310951 5.742349 4.999686 0.000000 8.095612 2.157633 6.617622 4.914170 4.518756 4.196278 3.150027 2.867184 5.437589 5.205614 2.964837 1.112461 5.271525 4.295931 7.835408 9.037462 10.186076 9.266709 11.378894 10.567215 11.554033 5.914639 5.321610 4.843913 3.381756 3.257552 4.794195 5.943062 6.206354 2.451875 0.000000 8.151854 2.102287 6.539392 4.878320 3.951632 4.575529 2.565883 3.394035 5.621245 5.826468 3.961553 1.102923 6.178753 5.369884 7.749192 8.784860 9.881995 8.946360 10.973821 10.143388 11.094129 5.790186 4.600215 4.068659 2.205208 3.014363 5.098398 6.377302 6.729772 3.608967 1.792590 0.000000 8.305188 2.130263 7.103027 4.972994 4.425187 4.177455 3.363267 2.796269 5.952132 5.149439 2.790074 1.106942 5.156018 4.129304 8.173292 9.388750 10.377295 9.787226 11.585592 11.064008 11.901322 5.769163 5.350330 4.322052 3.410379 3.998848 5.601491 6.482600 6.170054 2.204785 1.793142 1.783850 0.000000 3.225290 5.127364 1.019560 3.120664 3.251675 4.478208 3.956375 5.284904 2.161842 5.305190 6.609037 6.351046 6.625766 7.177473 2.087361 2.613579 3.968540 2.607373 4.950285 3.946457 4.944175 3.413028 2.585720 4.181770 4.536614 3.504942 2.380609 2.961964 5.126800 7.362040 6.661406 6.419684 7.229069 0.000000 5.965249 5.367737 6.506672 4.720748 5.945689 3.459831 6.234908 3.960229 5.236260 2.183131 3.447124 6.232912 1.094764 2.186412 6.752156 8.239294 8.795883 9.251342 10.203578 10.600613 11.032608 4.773904 6.863781 6.061493 7.219240 6.510532 5.606941 4.619037 2.514733 4.337566 6.295752 7.260210 6.173090 7.368384 0.000000 7.726173 4.631431 7.593939 5.461473 6.207909 3.935397 5.921996 3.455815 6.154301 3.429145 2.166785 4.909426 2.180890 1.096476 8.221675 9.721256 10.490025 10.528505 11.889013 11.925495 12.551574 5.897155 7.271788 6.261599 6.723933 6.256227 6.146110 5.867280 4.342959 2.470966 4.794349 6.006850 4.595483 8.244031 2.525027 0.000000 2.509949 8.278898 3.989142 5.386769 6.057822 6.591449 7.437046 7.916114 5.017905 6.639293 9.044438 9.720560 7.950218 9.056347 2.651236 2.160621 1.094941 3.428626 2.191179 3.919254 3.450230 4.612352 5.570815 6.362152 8.056021 7.450162 5.973126 4.988627 5.789899 10.047549 10.223500 9.978421 10.290058 4.463657 8.224407 10.066236 0.000000 4.057400 7.188975 2.690561 5.145598 5.281815 6.497100 5.960131 7.358579 4.045981 7.164877 8.650325 8.347619 8.484531 9.141634 2.833443 2.194776 3.449303 1.097117 3.922061 2.165876 3.434558 5.243503 4.459162 6.130455 6.403462 5.405904 4.213255 4.535094 6.808503 9.406837 8.592438 8.327463 9.269109 2.095851 9.114817 10.190492 4.341445 0.000000 4.919253 10.362440 5.852338 7.610464 7.996280 8.943256 9.321871 10.191031 7.138652 9.118954 11.404806 11.750892 10.453829 11.518060 4.674725 3.446115 2.174319 3.921362 1.095481 3.440924 2.180340 6.920797 7.269731 8.291499 9.766091 9.261160 7.948425 7.242673 8.304232 12.364975 12.275406 11.849071 12.386962 5.972140 10.749528 12.547467 2.528348 5.017413 0.000000 5.836911 9.474916 5.023399 7.405774 7.389225 8.836921 8.153509 9.725409 6.456391 9.473187 11.055634 10.603149 10.829777 11.547220 4.753069 3.448151 3.920215 2.176208 3.441219 1.095594 2.179688 7.323534 6.422266 8.080141 8.416905 7.673679 6.689138 6.903982 9.011230 11.810179 10.913682 10.457182 11.512933 4.451953 11.410677 12.609110 5.014590 2.486192 4.347484 0.000000 6.172089 10.856084 6.234082 8.412105 8.531697 9.860381 9.609599 10.940924 7.691127 10.292649 12.254183 12.119118 11.673461 12.579303 5.442699 3.935204 3.441339 3.442065 2.182370 2.179959 1.095683 8.001992 7.606269 9.002846 9.908988 9.344558 8.223596 7.987965 9.632236 13.115332 12.561604 12.045488 12.906776 5.962359 12.116316 13.644688 4.360130 4.335690 2.514033 2.511055 0.000000 C18H20N2O 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 0 260.2053999999998 AuxInfo=1/0/N:12,21,19,20,13,14,17,18,10,11,5,7,9,16,4,6,8,15,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,18.3,21.1/rA:41O1NNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s3s4;s6;s8;s2;s10;s11s13;s1s3;s15;s16;s16;s17;s18;s19s20;s4;s5;s5;s7;s7;s9;s9;s10;s11;s12;s12;s12;s3;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7710309 0.1285430 0.1146010 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= 13861 NPrTT= 70626 LenC2= 11728 LenP2D= 37188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -881.120252452703 -881.227691788426 -0.107439335722 -881.271490162490 -0.043798374064 -880.824190396239 0.447299766251 -881.450317434211 -0.626127037972 -881.478664319441 -0.028346885230 -881.483140808407 -0.004476488965 -881.483276958045 -0.000136149639 -881.483312985398 -0.000036027353 -881.483315975453 -0.000002990055 -881.483345804926 -0.000029829474 -881.483345859264 -0.000000054338 -881.483346079753 -0.000000220489 -881.483346269237 -0.000000189485 -881.483346319894 -0.000000050657 -881.483346321331 -0.000000001437 -881.483346321375 -0.000000000045 -881.483346321384 -0.000000000008 -881.483346321 18 8.769294492672e+02 -5.146940249011e+03 1.840115110291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129625. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.74D+02 1.28D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.56D+02 2.02D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.34D-01 7.14D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.66D-04 9.94D-04. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.71D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.25D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.53D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.510 14.931 217.624 19.018 -14.369 124.202 460.544 27.672 459.784 44.158 -51.356 221.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3688.100S Mon Mar 5 21:41:01 2018 -18.72938 -14.02788 -14.01177 -9.99985 -9.93463 -9.93335 -9.93112 -9.92618 -9.92545 -9.92299 -9.91905 -9.91861 -9.91547 -9.91229 -9.90390 -9.89922 -9.89447 -9.88921 -9.88542 -9.88536 -9.87995 -0.94244 -0.86370 -0.84308 -0.78681 -0.75700 -0.73300 -0.69827 -0.68537 -0.67427 -0.66140 -0.65017 -0.61897 -0.57947 -0.57176 -0.55783 -0.54819 -0.53198 -0.52001 -0.49602 -0.47966 -0.46130 -0.44610 -0.43821 -0.42975 -0.42482 -0.40974 -0.40240 -0.39475 -0.39216 -0.39023 -0.38341 -0.37516 -0.36462 -0.36038 -0.35548 -0.35358 -0.34383 -0.34264 -0.32720 -0.32374 -0.31919 -0.31763 -0.30848 -0.30269 -0.29309 -0.27878 -0.27528 -0.24084 -0.23821 -0.23408 -0.22010 -0.20272 -0.20004 -0.15320 -0.07371 -0.04826 -0.02260 -0.00621 0.00963 0.04339 0.07651 0.07936 0.08917 0.09571 0.10032 0.10351 0.11113 0.11266 0.12243 0.12408 0.12647 0.13143 0.13594 0.14457 0.14808 0.15079 0.15818 0.15878 0.16064 0.16809 0.17512 0.17861 0.18673 0.18924 0.19528 0.20193 0.20712 0.21481 0.21789 0.22052 0.22852 0.23175 0.24129 0.25127 0.25885 0.25993 0.26724 0.27249 0.27909 0.28785 0.29159 0.29796 0.30277 0.30619 0.31332 0.31964 0.32658 0.33205 0.33726 0.34382 0.34892 0.35584 0.36108 0.36514 0.36799 0.37005 0.37538 0.38018 0.38381 0.38585 0.38918 0.39599 0.40104 0.40258 0.41089 0.41799 0.42544 0.42746 0.42960 0.43649 0.44395 0.44846 0.45519 0.46606 0.47513 0.48324 0.48564 0.48928 0.50133 0.50298 0.52347 0.53391 0.54291 0.55089 0.56798 0.57990 0.58592 0.60545 0.60705 0.61810 0.63379 0.64216 0.65585 0.65915 0.67355 0.68190 0.70640 0.71618 0.72866 0.75132 0.76655 0.77899 0.79654 0.80792 0.84317 0.85670 0.87720 0.89211 0.90076 0.91414 0.92239 0.93953 0.94604 0.94943 0.95519 0.97430 0.99599 1.00689 1.01845 1.02640 1.04110 1.05709 1.07038 1.08881 1.10173 1.10458 1.11048 1.13145 1.13670 1.15377 1.17427 1.18134 1.18263 1.19738 1.20781 1.23004 1.26020 1.27759 1.29304 1.30751 1.35210 1.37755 1.43926 1.47122 1.49156 1.52014 1.56674 1.72639 22.27499 22.35271 22.49496 22.52412 22.54499 22.55570 22.58368 22.58587 22.59600 22.61064 22.65763 22.66140 22.66939 22.69650 22.71211 22.73419 22.76606 22.80427 31.50105 31.56911 41.57638 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278902 -0.154969 -0.374979 -0.177195 -0.465718 0.357705 -0.419096 0.216793 -0.457385 -0.423578 -0.381714 -0.647869 -0.275823 -0.245415 0.162353 0.262064 -0.351020 -0.358058 -0.222469 -0.237300 -0.227305 0.275155 0.195267 0.235392 0.212683 0.199486 0.228964 0.274759 0.250439 0.229739 0.223003 0.216351 0.235577 0.298660 0.223575 0.217615 0.275272 0.214260 0.232468 0.228824 0.232392 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 O N N C C C C C C C C C C C C C C C C C C -0.278902 -0.154969 -0.076320 0.097960 -0.035059 0.357705 -0.006928 0.216793 0.046338 -0.173139 -0.151975 0.027062 -0.052248 -0.027800 0.162353 0.262064 -0.075749 -0.143798 0.009999 -0.008477 0.005087 0.00000 3.81671829e-01 2.21334283e+00 -2.48025194e-01 2.91510022e+02 1.49305351e+01 2.17624021e+02 1.90175083e+01 -1.43688481e+01 1.24202352e+02 -6.3700 -4.0306 0.0006 0.0006 0.0011 3.1061 18.9442 24.9018 30.4427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3101 24.8800 30.3397 50.1849 64.5451 91.4761 109.9109 142.4035 157.4310 176.8864 197.1618 228.4766 287.8816 303.5205 315.5495 319.3522 364.2719 398.6334 404.1331 417.5840 432.7986 464.1143 488.6679 494.5285 516.5855 518.7783 555.1316 581.9713 614.5386 634.6915 663.3813 686.7139 696.7886 703.1176 739.4363 753.8428 778.6640 791.8707 815.6897 841.3835 853.3109 855.1531 877.6004 932.8903 933.8415 954.7387 968.9895 979.6481 982.9167 989.0919 1003.7611 1005.4015 1012.0190 1032.6484 1042.9348 1079.8257 1082.8717 1095.3594 1102.3928 1112.6383 1135.9253 1141.6031 1173.1061 1175.0680 1189.2024 1190.7434 1207.8991 1218.9900 1234.9424 1254.7905 1272.3002 1276.5672 1312.3025 1315.2414 1322.2934 1337.8379 1356.0350 1362.6012 1382.3776 1384.2088 1386.5505 1430.8406 1440.0102 1444.5579 1453.9721 1461.2701 1468.8084 1468.9656 1479.6123 1495.1500 1498.7665 1513.8049 1570.0926 1580.2588 1604.1648 1610.8674 1617.8400 2882.3533 2924.7318 2992.5929 3006.7046 3009.3630 3017.6048 3027.4361 3054.7795 3082.9106 3084.4461 3110.4329 3116.6217 3125.2318 3131.3532 3144.2872 3153.2630 3157.3111 3166.2235 3169.1923 3567.4428 4.4802 3.8568 5.2389 4.5653 4.8819 4.0870 3.4331 3.4302 4.5624 1.9535 2.1671 2.7083 3.3523 2.4389 3.4382 3.1391 2.7513 3.5976 3.4241 4.1187 3.3282 3.6906 4.2615 2.7952 1.3761 3.5514 3.3989 3.4178 6.3391 3.2742 5.4286 4.6907 3.2260 1.6481 2.2701 1.6937 3.0306 2.3900 3.7736 1.4966 1.8537 1.6289 2.4862 1.4823 1.4533 1.8224 1.3371 2.3129 1.4086 5.5504 2.7748 1.4938 2.9038 2.1505 2.3744 2.0885 1.7169 1.7384 1.6028 1.6301 1.6203 2.9926 1.0581 1.0970 1.1534 1.4608 1.4175 1.7311 1.7260 1.4753 2.0815 2.0635 1.3144 1.3324 1.5597 1.5874 1.4119 1.3445 2.1078 9.1157 3.6680 2.0532 1.5190 1.2640 1.5738 1.1582 1.2215 1.4298 1.2835 2.1280 1.1821 1.8675 6.3684 6.9419 6.6983 6.1067 6.2072 1.0712 1.0466 1.0633 1.0699 1.0899 1.0734 1.0875 1.1020 1.1029 1.0963 1.0885 1.0870 1.0877 1.0871 1.0920 1.0933 1.0956 1.0978 1.1006 1.0776 0.0009 0.0014 0.0028 0.0068 0.0120 0.0201 0.0244 0.0410 0.0666 0.0360 0.0496 0.0833 0.1637 0.1324 0.2017 0.1886 0.2151 0.3368 0.3295 0.4232 0.3673 0.4684 0.5996 0.4028 0.2164 0.5631 0.6171 0.6820 1.4105 0.7771 1.4075 1.3033 0.9228 0.4800 0.7313 0.5671 1.0826 0.8830 1.4793 0.6242 0.7953 0.7018 1.1282 0.7601 0.7467 0.9787 0.7397 1.3078 0.8018 3.1993 1.6472 0.8896 1.7522 1.3511 1.5216 1.4348 1.1861 1.2289 1.1476 1.1889 1.2318 2.2979 0.8579 0.8924 0.9611 1.2203 1.2185 1.5156 1.5509 1.3686 1.9852 1.9813 1.3336 1.3580 1.6067 1.6739 1.5297 1.4708 2.3732 10.2907 4.1548 2.4767 1.8558 1.5540 1.9602 1.4571 1.5527 1.8178 1.6555 2.8027 1.5645 2.5215 9.2498 10.2138 10.1557 9.3363 9.5722 5.2435 5.2750 5.6106 5.6989 5.8155 5.7588 5.8723 6.0590 6.1762 6.1450 6.2046 6.2210 6.2595 6.2801 6.3610 6.4049 6.4351 6.4840 6.5131 8.0801 0.1242 0.2917 0.6028 4.3669 4.1969 0.7042 4.2044 6.6549 1.0234 0.5213 1.4617 6.0550 0.2511 2.7951 7.9407 1.6369 0.5052 1.8266 1.3200 11.4435 2.0606 2.9495 1.9690 3.9336 108.4207 7.1577 7.8651 4.7666 1.1536 1.7155 4.8424 8.4010 4.8449 91.8396 17.3959 81.1574 1.1031 20.9168 8.8484 3.7387 3.0311 4.2947 2.7759 1.8021 3.2093 8.3156 0.8690 8.0110 1.4753 1.2165 7.3089 1.6635 13.8500 7.9288 19.8394 2.6701 22.3204 6.0216 3.8698 5.0266 6.4426 18.6290 1.1435 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