Gaussian 09 GINC-KIMIK2132 CBGUSER 000041982 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,2,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:38NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s2s4;s3;s4s6;s4;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s5;s5;s1;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9412.inp" -scrdir="/scratch/" chk=000041982.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041982 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 24 3 5 20 6 21 5 7 8 9 22 23 7 25 26 27 28 10 12 11 13 14 29 15 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 1.452 1.4682 1.0126 1.4988 1.4971 1.0826 1.4903 1.081 1.575 1.5742 1.55 1.5605 1.0942 1.1008 1.5347 1.0963 1.0972 1.0976 1.097 1.3925 1.3926 1.3933 1.3933 1.3949 1.0844 1.3949 1.0807 1.3949 1.0832 1.3948 1.082 1.3949 1.0861 1.395 1.0863 1.395 1.0861 1.3949 1.0863 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 5 1 1 2 2 6 5 5 5 7 7 8 2 2 2 4 4 22 3 3 3 7 7 25 4 4 4 6 6 27 4 4 10 4 4 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 2 2 2 2 2 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 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 24 24 5 20 5 20 20 6 21 6 21 21 7 8 9 8 9 9 4 22 23 22 23 23 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 114.0651 110.2268 121.6904 115.4348 120.0238 118.0525 112.5198 117.8712 114.9947 120.6909 119.3928 113.9202 104.0786 112.052 111.0382 114.3953 108.4185 106.8671 116.2827 110.0667 105.6448 112.9944 107.4257 103.2783 113.6873 109.7939 108.893 110.284 108.3007 105.539 115.5287 109.5977 112.1708 103.4765 109.2752 106.035 119.8361 119.8345 120.3294 119.8879 119.8857 120.2265 119.8322 122.29 117.8663 119.8819 124.6023 115.4919 119.8424 123.2671 116.8784 119.8915 124.1647 115.9258 120.0046 120.0284 119.9664 120.0072 120.0689 119.9226 119.992 120.0467 119.9606 119.9993 120.0719 119.9278 119.9994 120.0031 119.9973 119.9937 120.0 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 24 24 24 24 5 5 20 20 1 1 1 3 3 3 20 20 20 1 1 1 2 2 2 21 21 21 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 7 7 9 9 5 5 7 7 8 8 3 3 3 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 20 6 21 6 21 6 21 4 22 23 4 22 23 4 22 23 7 25 26 7 25 26 7 25 26 2 22 23 2 22 23 2 22 23 6 27 28 6 27 28 6 27 28 10 12 10 12 10 12 11 13 11 13 11 13 4 27 28 4 27 28 4 27 28 14 29 14 29 16 31 16 31 15 30 15 30 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 7.7094 150.0858 -3.5272 -142.3433 -5.4556 145.65 -149.4739 1.6317 -45.1583 84.9504 -164.1807 25.6294 155.7381 -93.393 171.4834 -58.4078 52.4611 82.6048 -41.4669 -156.5607 14.4225 -109.6492 135.257 -138.1547 97.7736 -17.3202 -50.149 -178.8516 67.901 73.9773 -54.7253 -167.9727 -166.6019 64.6955 -48.552 61.1344 -55.2365 -172.7337 -61.4647 -177.8356 64.6672 179.403 63.032 -54.4651 -148.1631 31.8543 -30.0057 150.0117 89.9964 -89.9862 -92.4758 87.5388 153.7719 -26.2135 30.0014 -149.9841 -44.9648 74.8157 -172.5579 78.8413 -161.3781 -48.7518 -166.1309 -46.3504 66.276 -179.9962 -1.2551 -0.0137 178.7275 -179.9974 1.3024 0.0201 -178.6802 -179.992 1.8704 -0.0066 -178.1442 -179.9974 -1.6047 0.0172 178.4099 0.0035 179.7005 -178.7927 0.9042 -0.0066 -179.5872 178.2951 -1.2854 -0.0165 -179.7006 178.7652 -0.9189 -0.0145 179.6237 -178.5358 1.1023 0.0 179.8671 -179.6971 0.17 0.0093 -179.8134 179.5904 -0.2323 0.0064 -179.8606 179.6908 -0.1763 0.0013 179.824 -179.6374 0.1853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10843 LenP2D= 36066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00287 0.00560 0.00810 0.01274 0.01597 0.01688 0.02022 0.02091 0.02143 0.02153 0.02156 0.02156 0.02157 0.02157 0.02159 0.02162 0.02163 0.02166 0.02177 0.02198 0.02211 0.02224 0.02309 0.02421 0.02933 0.03225 0.03591 0.04065 0.04783 0.04913 0.05008 0.05351 0.06617 0.07112 0.07166 0.08050 0.08464 0.08659 0.09212 0.09584 0.10714 0.11578 0.12825 0.13267 0.14567 0.14918 0.15669 0.15973 0.15988 0.15999 0.16001 0.16004 0.16019 0.16031 0.16121 0.16194 0.18497 0.19257 0.21969 0.21990 0.22009 0.22032 0.22702 0.23287 0.23808 0.24656 0.25963 0.27100 0.27325 0.28818 0.29691 0.31208 0.31782 0.32742 0.32942 0.33557 0.33692 0.33987 0.34042 0.34239 0.34349 0.34539 0.35248 0.35252 0.35267 0.35271 0.35274 0.35357 0.35551 0.35703 0.35866 0.36043 0.36393 0.36695 0.42298 0.42322 0.42774 0.43663 0.45307 0.45854 0.46127 0.46434 0.46519 0.46684 0.47027 0.47545 0.49596 RFO step: Lambda=-2.28409928D-08. 1 2 0.00036436 0.00000006 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 D112 D113 2.87805 2.88366 1.96279 2.87480 2.89053 2.07391 2.89873 2.07041 2.96769 2.95021 2.93817 2.94087 2.09233 2.09475 2.92165 2.09365 2.09036 2.09316 2.09018 2.68592 2.68248 2.68653 2.68061 2.66555 2.07099 2.66496 2.07129 2.67388 2.06967 2.67383 2.06742 2.67326 2.07118 2.67312 2.07123 2.66733 2.07107 2.66757 2.07159 2.07027 2.07062 1.93715 1.90971 2.17587 1.94716 2.10651 2.05048 1.96824 2.09294 1.96408 2.07162 2.06269 2.02197 1.85514 1.99020 1.86233 1.93245 1.94881 1.87510 2.03701 1.92835 1.85774 1.93448 1.85556 1.83649 1.96911 1.91875 1.90259 1.92259 1.89258 1.85435 1.98440 1.88278 1.93368 1.88635 1.90828 1.86370 2.07827 2.15198 2.05124 2.08021 2.14597 2.05646 2.12010 2.08718 2.07576 2.11741 2.08568 2.07989 2.11646 2.10127 2.06544 2.11244 2.10214 2.06859 2.09917 2.08932 2.09466 2.09859 2.08928 2.09529 2.10128 2.08498 2.09692 2.10225 2.08666 2.09427 2.07793 2.10278 2.10247 2.07919 2.10188 2.10210 0.13435 2.59878 -0.07558 -2.54643 -0.08852 2.51214 -2.61410 -0.01344 -0.95764 1.27316 -3.02498 0.31594 2.54673 -1.75141 2.86807 -1.18432 0.80072 1.59505 -0.55849 -2.58460 0.37459 -1.77895 2.47813 -2.23837 1.89128 -0.13483 -0.78183 -3.00964 1.28669 1.35218 -0.87562 -2.86248 -2.86375 1.19163 -0.79523 1.10699 -0.98473 -3.01890 -1.06322 3.12826 1.09408 3.13144 1.03973 -0.99444 -2.97867 0.22702 -0.88767 2.31802 1.24457 -1.83293 -1.24633 1.85901 3.01680 -0.16104 0.89475 -2.28309 -0.92154 1.16815 -3.09260 1.22986 -2.96363 -0.94119 -3.03080 -0.94111 1.08133 -3.10204 0.02108 -0.02086 3.10226 3.09531 -0.04075 0.01689 -3.11917 3.09977 -0.06419 -0.00743 3.11180 -3.10350 0.04333 0.00230 -3.13405 0.01021 -3.13984 -3.11302 0.02011 0.00598 3.13954 -3.11332 0.02024 -0.00229 3.13637 3.13388 -0.01064 0.00430 -3.13692 3.14075 -0.00046 0.00503 3.14126 -3.12808 0.00815 0.00076 3.13649 -3.13277 0.00296 -0.00891 3.13804 3.13563 -0.00061 -0.00583 -3.14155 3.13538 -0.00034 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00003 -0.00016 0.00007 0.00002 -0.00002 0.00006 0.00015 -0.00011 0.00007 -0.00008 -0.00003 0.00009 0.00000 0.00000 0.00005 -0.00002 -0.00012 0.00003 0.00002 0.00003 -0.00010 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00006 0.00001 0.00007 0.00006 -0.00006 -0.00002 0.00004 -0.00004 0.00002 0.00003 -0.00002 -0.00003 -0.00008 0.00011 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00006 0.00006 0.00002 0.00002 0.00039 0.00030 0.00024 0.00015 -0.00046 -0.00055 -0.00053 -0.00057 -0.00066 -0.00064 -0.00045 -0.00055 -0.00052 0.00001 0.00009 -0.00001 -0.00013 -0.00005 -0.00015 -0.00002 0.00006 -0.00004 0.00043 0.00047 0.00051 0.00056 0.00060 0.00064 0.00041 0.00045 0.00049 -0.00014 -0.00018 -0.00016 -0.00023 -0.00027 -0.00025 -0.00010 -0.00015 -0.00012 -0.00025 -0.00002 -0.00009 0.00014 -0.00016 0.00007 -0.00022 0.00015 -0.00031 0.00006 -0.00029 0.00008 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00003 0.00005 0.00003 -0.00003 -0.00018 -0.00024 -0.00005 0.00003 0.00017 0.00025 0.00027 0.00026 -0.00008 -0.00010 -0.00029 -0.00036 0.00008 0.00000 0.00007 0.00000 0.00013 0.00006 0.00005 0.00000 0.00006 0.00001 -0.00005 -0.00004 -0.00012 -0.00011 -0.00003 0.00001 0.00003 0.00008 0.00006 -0.00003 0.00013 0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00008 0.00002 -0.00009 0.00001 0.00000 0.00000 -0.00005 -0.00005 2.87809 2.88355 1.96280 2.87477 2.89051 2.07391 2.89868 2.07043 2.96775 2.95015 2.93825 2.94101 2.09235 2.09474 2.92161 2.09366 2.09035 2.09316 2.09020 2.68593 2.68249 2.68655 2.68059 2.66554 2.07100 2.66495 2.07128 2.67389 2.06967 2.67385 2.06742 2.67326 2.07118 2.67313 2.07123 2.66731 2.07108 2.66754 2.07160 2.07028 2.07062 1.93721 1.90973 2.17571 1.94723 2.10653 2.05047 1.96830 2.09309 1.96396 2.07169 2.06261 2.02195 1.85523 1.99019 1.86233 1.93251 1.94879 1.87498 2.03704 1.92837 1.85777 1.93438 1.85559 1.83649 1.96907 1.91878 1.90258 1.92254 1.89259 1.85443 1.98446 1.88272 1.93367 1.88639 1.90824 1.86372 2.07830 2.15196 2.05122 2.08013 2.14607 2.05645 2.12011 2.08718 2.07575 2.11744 2.08569 2.07984 2.11647 2.10131 2.06539 2.11243 2.10216 2.06859 2.09917 2.08932 2.09466 2.09855 2.08930 2.09531 2.10128 2.08498 2.09692 2.10226 2.08667 2.09426 2.07792 2.10279 2.10246 2.07921 2.10190 2.10207 0.13442 2.59884 -0.07555 -2.54641 -0.08813 2.51244 -2.61385 -0.01329 -0.95810 1.27260 -3.02551 0.31537 2.54607 -1.75205 2.86762 -1.18487 0.80020 1.59506 -0.55840 -2.58461 0.37446 -1.77900 2.47798 -2.23839 1.89134 -0.13487 -0.78140 -3.00917 1.28720 1.35275 -0.87502 -2.86184 -2.86334 1.19208 -0.79474 1.10685 -0.98491 -3.01906 -1.06344 3.12798 1.09384 3.13134 1.03958 -0.99457 -2.97892 0.22701 -0.88777 2.31816 1.24440 -1.83286 -1.24654 1.85916 3.01649 -0.16099 0.89447 -2.28301 -0.92153 1.16815 -3.09258 1.22985 -2.96366 -0.94120 -3.03075 -0.94108 1.08139 -3.10201 0.02105 -0.02104 3.10202 3.09525 -0.04073 0.01706 -3.11892 3.10004 -0.06393 -0.00751 3.11171 -3.10379 0.04297 0.00238 -3.13405 0.01028 -3.13984 -3.11290 0.02016 0.00603 3.13955 -3.11326 0.02025 -0.00234 3.13634 3.13375 -0.01075 0.00426 -3.13690 3.14078 -0.00038 0.00509 3.14122 -3.12795 0.00819 0.00076 3.13649 -3.13273 0.00300 -0.00899 3.13806 3.13554 -0.00059 -0.00583 -3.14156 3.13533 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001413 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.098040e-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 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 24 3 5 20 6 21 5 7 8 9 22 23 7 25 26 27 28 10 12 11 13 14 29 15 30 16 31 17 32 18 33 19 34 18 35 19 36 37 38 1.523 1.526 1.0387 1.5213 1.5296 1.0975 1.5339 1.0956 1.5704 1.5612 1.5548 1.5562 1.1072 1.1085 1.5461 1.1079 1.1062 1.1077 1.1061 1.4213 1.4195 1.4216 1.4185 1.4105 1.0959 1.4102 1.0961 1.415 1.0952 1.4149 1.094 1.4146 1.096 1.4146 1.096 1.4115 1.096 1.4116 1.0962 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 1 1 3 3 5 1 1 2 2 6 5 5 5 7 7 8 2 2 2 4 4 22 3 3 3 7 7 25 4 4 4 6 6 27 4 4 10 4 4 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 2 2 2 2 2 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 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 24 24 5 20 5 20 20 6 21 6 21 21 7 8 9 8 9 9 4 22 23 22 23 23 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 14 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 110.9907 109.4182 124.6679 111.5641 120.6939 117.484 112.7717 119.9164 112.5332 118.6951 118.1836 115.8505 106.2916 114.0299 106.7038 110.7215 111.6585 107.4353 116.7121 110.4863 106.4404 110.8377 106.316 105.2232 112.8216 109.9363 109.0104 110.1566 108.437 106.2467 113.6977 107.8755 110.7919 108.08 109.3364 106.782 119.0761 123.2993 117.5276 119.1872 122.9549 117.8267 121.4726 119.5866 118.9326 121.3186 119.5004 119.1688 121.2645 120.3936 118.3411 121.034 120.444 118.5213 120.2737 119.7093 120.0153 120.2402 119.7068 120.0514 120.3943 119.4606 120.1449 120.4498 119.5571 119.9931 119.0565 120.4802 120.4625 119.1288 120.4288 120.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 24 24 24 24 5 5 20 20 1 1 1 3 3 3 20 20 20 1 1 1 2 2 2 21 21 21 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 7 7 9 9 5 5 7 7 8 8 3 3 3 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 8 8 29 29 9 9 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 20 6 21 6 21 6 21 4 22 23 4 22 23 4 22 23 7 25 26 7 25 26 7 25 26 2 22 23 2 22 23 2 22 23 6 27 28 6 27 28 6 27 28 10 12 10 12 10 12 11 13 11 13 11 13 4 27 28 4 27 28 4 27 28 14 29 14 29 16 31 16 31 15 30 15 30 17 32 17 32 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 7.6979 148.8993 -4.3301 -145.8999 -5.0718 143.935 -149.7766 -0.7699 -54.8686 72.9464 -173.3188 18.1018 145.9168 -100.3485 164.3284 -67.8566 45.8782 91.3896 -31.9991 -148.0865 21.4624 -101.9263 141.9862 -128.2491 108.3621 -7.7253 -44.7957 -172.4394 73.7219 77.4745 -50.1692 -164.0079 -164.0809 68.2754 -45.5633 63.4257 -56.4206 -172.9701 -60.9178 179.2359 62.6864 179.4183 59.572 -56.9775 -170.6653 13.0075 -50.86 132.8127 71.3084 -105.0189 -71.4093 106.5136 172.8499 -9.2272 51.2656 -130.8114 -52.8006 66.9298 -177.193 70.466 -169.8036 -53.9265 -173.6519 -53.9215 61.9557 -177.7338 1.2078 -1.1951 177.7465 177.3479 -2.3351 0.9675 -178.7155 177.6037 -3.6775 -0.4256 178.2932 -177.8176 2.4826 0.1319 -179.5679 0.5852 -179.8997 -178.3631 1.152 0.3428 179.8825 -178.3801 1.1596 -0.1315 179.7009 179.5579 -0.6097 0.2461 -179.7321 179.9516 -0.0266 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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6.039650 6.753725 6.767841 5.514548 6.358309 6.260698 6.243720 3.961345 6.116543 3.444669 5.964000 3.447281 7.224019 2.184860 6.946238 2.181840 8.054501 1.095542 7.941101 7.702431 7.722555 6.165851 7.362743 5.002639 5.399168 7.124265 7.311365 6.140190 4.339420 5.317423 4.334290 7.635787 2.518610 7.129792 2.517283 8.971694 0.000000 8.683324 7.605327 8.351044 5.512326 6.109391 7.809037 6.293933 6.162870 3.957354 6.380493 3.443848 6.914681 3.447872 7.294261 2.184395 7.765892 2.181882 7.948901 1.095723 8.083753 9.222921 6.054733 5.711550 8.381162 8.211575 8.392521 6.145831 6.185186 6.096399 4.341080 7.083261 4.335252 7.706661 2.518383 8.491467 2.514784 8.786727 0.000000 0.5059125 0.3384020 0.2543326 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10816 LenP2D= 35857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.652668379010 -750.766064933050 -0.113396554040 -750.949559407141 -0.183494474091 -750.950526164060 -0.000966756919 -750.955123370427 -0.004597206367 -750.955290010122 -0.000166639695 -750.955313421677 -0.000023411555 -750.955316830370 -0.000003408692 -750.955760089144 -0.000443258774 -750.955760823425 -0.000000734281 -750.955760505765 0.000000317660 -750.955761091056 -0.000000585291 -750.955761097576 -0.000000006520 -750.955761098711 -0.000000001135 -750.955761098846 -0.000000000135 -750.955761098792 0.000000000054 -750.955761099 16 7.481735395695e+02 -4.565323132871e+03 1.655343670895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30933642e-01 1.04649902e-01 -3.86473214e-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 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 -0.042957349 0.009813791 0.012679747 0.017850431 -0.005206293 0.006736370 -0.004577772 -0.017463400 -0.008951456 0.001887680 -0.007767177 -0.002271683 0.022110080 -0.000355363 -0.001662386 0.007125030 0.006294558 -0.014192827 -0.005429890 0.002130824 0.001241968 0.008251615 -0.039533353 -0.000767448 -0.037099260 -0.009869097 0.001626875 -0.001217825 0.006601481 -0.011167572 0.010935625 0.010559708 0.008458895 -0.004119714 0.010789190 0.010539436 0.013914825 -0.007955132 -0.002475503 -0.001693075 0.004889849 -0.008752019 0.005942375 0.005449575 0.003006407 -0.002482598 0.006272695 0.007191014 0.007979923 -0.003698410 -0.002047817 -0.007713683 0.012833085 -0.000827125 0.014773423 0.003893877 -0.000287978 -0.003923874 -0.005280249 0.008719300 -0.006957161 -0.008777983 0.002559530 -0.000237379 0.008105934 0.004511862 0.007157692 -0.002928393 -0.001602802 0.002169622 0.017735561 -0.001709289 -0.006041245 0.005363682 -0.003351614 0.001449106 -0.004168358 -0.004749862 0.007568521 -0.000343541 0.004835538 0.003347100 0.004380169 -0.003723227 0.003047489 -0.006215857 -0.003515524 -0.011285446 0.001412489 -0.000690125 0.001880897 -0.007166564 0.004111522 -0.007555075 -0.004349154 -0.002599418 -0.001646178 0.002691262 -0.006009298 0.001836544 0.005748015 0.002668449 -0.001932008 0.002953018 0.005604363 0.004443229 -0.004300710 -0.002588899 -0.003705996 0.005788064 -0.000426057 0.006904324 0.001672208 -0.000121348 0.042957349 0.009494578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.977264081210 -750.977326394029 -0.000062312819 -750.977326495045 -0.000000101016 -750.977326637485 -0.000000142439 -750.977326687788 -0.000000050303 -750.977326691807 -0.000000004019 -750.977326691865 -0.000000000058 -750.977326691926 -0.000000000060 -750.977326691885 0.000000000040 -750.977326692 9 7.469620362565e+02 -4.522081174903e+03 1.634441260712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 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 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 -13.977982 -9.930721 -9.923458 -9.921155 -9.919821 -9.916239 -9.909882 -9.909651 -9.908700 -9.907231 -9.906167 -9.905786 -9.905289 -9.904816 -9.903948 -9.902705 -9.901335 -9.899613 -9.898074 -0.861835 -0.791823 -0.773547 -0.742966 -0.690882 -0.677671 -0.675152 -0.671624 -0.662956 -0.611916 -0.573159 -0.563917 -0.542993 -0.541896 -0.535119 -0.514714 -0.481307 -0.466779 -0.455245 -0.435056 -0.422671 -0.411316 -0.408638 -0.400081 -0.398250 -0.389509 -0.383292 -0.375282 -0.372201 -0.366873 -0.343024 -0.342082 -0.330114 -0.324400 -0.319962 -0.315189 -0.311670 -0.303552 -0.294997 -0.287902 -0.275865 -0.262205 -0.257823 -0.230771 -0.229484 -0.225377 -0.212419 -0.181032 -0.047176 -0.044201 -0.037742 -0.030161 0.067703 0.072808 0.084074 0.088500 0.089127 0.091923 0.104762 0.106388 0.110905 0.118503 0.124561 0.126740 0.132239 0.132740 0.136627 0.139411 0.142179 0.147285 0.155300 0.160285 0.172389 0.178618 0.185110 0.190705 0.203144 0.205736 0.216274 0.216958 0.223292 0.227490 0.239543 0.246468 0.251925 0.257430 0.261625 0.268544 0.272663 0.279720 0.285506 0.294979 0.300565 0.305398 0.312642 0.317144 0.332417 0.337554 0.345467 0.346894 0.352722 0.357165 0.367136 0.367852 0.369043 0.374447 0.381796 0.385467 0.391059 0.397747 0.401166 0.404313 0.410221 0.412623 0.416220 0.425312 0.429618 0.435384 0.441252 0.449962 0.458082 0.463652 0.473554 0.477634 0.489025 0.494140 0.506911 0.515614 0.526974 0.535074 0.547900 0.559000 0.570352 0.580320 0.591168 0.605499 0.621647 0.624525 0.630029 0.635832 0.640757 0.652781 0.659919 0.665990 0.706334 0.710472 0.723875 0.731572 0.772853 0.795027 0.812444 0.852860 0.881480 0.897932 0.908390 0.914477 0.929867 0.944242 0.955387 0.964306 0.981808 0.989489 0.997966 1.008360 1.022552 1.033261 1.048773 1.060511 1.108100 1.112191 1.129801 1.136981 1.148264 1.161702 1.180387 1.194519 1.219654 1.227639 1.243772 1.262587 1.292511 1.322254 1.340906 1.388715 1.403964 1.466513 1.472874 1.513163 1.536740 1.540118 22.307486 22.387973 22.480416 22.556696 22.559381 22.564358 22.582087 22.598126 22.624853 22.648207 22.673486 22.682799 22.690761 22.695160 22.705947 22.761566 22.781930 22.792562 31.505169 22.048253 15.958185 15.957777 15.957967 15.954716 15.954718 15.955381 15.955389 15.956111 15.953933 15.955438 15.954151 15.955396 15.956201 15.954413 15.956316 15.954045 15.956776 15.957070 1.662174 1.437706 1.489467 1.449528 1.448389 1.593650 1.599921 1.619427 1.546160 1.592175 1.424450 1.418296 1.474808 1.487337 1.489971 1.425085 1.116803 0.968134 1.175206 1.139031 1.251334 1.257108 1.274585 1.285872 1.277989 1.263818 1.174182 1.181020 1.187234 1.253822 1.200730 1.205489 1.069670 1.270024 1.044260 1.214814 1.351138 1.338410 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2.286723 2.148339 2.286012 2.657587 2.765333 2.947533 2.903115 2.930141 2.909492 2.860506 2.848677 3.034099 2.920362 2.938121 2.988790 3.104927 3.073043 2.983791 3.089081 2.708580 2.745596 2.739048 2.700563 2.698918 2.714946 2.686727 2.615241 2.718917 2.724610 2.861902 2.959144 2.934851 2.906983 2.774568 2.854295 2.976834 3.617090 2.901319 3.148801 3.009988 2.966076 57.409502 57.405870 57.419520 57.406500 57.410829 57.406939 57.407799 57.402809 57.399667 57.394487 57.394535 57.381213 57.391665 57.397977 57.398999 57.398275 57.380929 57.386410 80.072426 7.469620362565D+02 PT5571.500S Mon May 8 21:08:41 2017 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 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 -0.308805 -0.211581 -0.189760 0.121109 -0.506105 -0.487367 -0.521851 0.353838 0.420295 -0.401159 -0.374101 -0.408518 -0.378333 -0.263208 -0.274040 -0.269544 -0.276638 -0.243510 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15988 0.83031 0.88347 0.86359 0.98552 0.92799 0.98843 0.31843 0.11895 0.26126 1.17432 0.81418 0.74097 0.55088 0.80200 0.88994 0.91090 0.04309 0.17982 0.11499 1.17433 0.81421 0.74291 0.53831 0.87924 0.88460 0.83475 0.11989 0.18329 0.01592 1.17435 0.81375 0.71445 0.63807 0.85481 0.85651 0.86898 -0.04660 0.00469 0.02760 1.17429 0.81408 0.72161 0.66207 0.88390 0.90215 0.87764 0.13548 0.16926 0.14389 1.17426 0.81417 0.72070 0.65405 0.87086 0.92102 0.87776 0.11136 0.18692 0.14400 1.17428 0.81414 0.71977 0.68157 0.87581 0.89419 0.88982 0.11639 0.19002 0.15144 1.17442 0.81382 0.75038 0.45722 0.79730 0.86481 0.90813 0.08511 -0.02041 -0.25613 1.17443 0.81381 0.75141 0.44428 0.88685 0.84234 0.83757 -0.13699 -0.01596 -0.02032 1.17437 0.81400 0.75003 0.56032 0.81640 0.88567 0.91660 0.20735 0.08945 0.17705 1.17437 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0.25411 0.51600 0.25594 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 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 -0.337826 -0.221080 -0.187442 0.093378 -0.484370 -0.475098 -0.507425 0.425336 0.422579 -0.391225 -0.368929 -0.455501 -0.419175 -0.247585 -0.252454 -0.251592 -0.245315 -0.245611 -0.244519 0.230064 0.236172 0.215683 0.224978 0.274936 0.233168 0.209213 0.210846 0.209507 0.230540 0.247101 0.264903 0.246730 0.225108 0.224294 0.229614 0.222738 0.230193 0.228064 0.00000 7.28873786e-01 1.93921514e-01 -5.29381030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8526 0.4929 -1.3456 2.3421 -119.3829 -106.5373 -108.3462 -6.8607 3.9395 5.3780 -7.9608 4.8848 3.0759 -6.8607 3.9395 5.3780 92.0786 17.6609 -2.5763 -14.2945 36.9255 -21.0797 6.1854 14.3078 -6.2393 -0.0825 -3445.0782 -2046.6770 -838.9001 -86.4474 77.8896 -77.3421 49.4926 34.5931 61.5371 -909.7361 -761.0405 -459.4729 126.9350 35.2686 -34.6739 0 -750.9773267 5.527E-9 1.217E-5 -5.9186405,3.6317621,2.2868784,-5.1007447,2.9289334,3.9984121 C01 [X(C18H19N1)] 0.7288738 0.1939215 -0.529381 @ 0.000002810 -0.000007566 -0.000013270 0.000009141 -0.000025967 0.000011711 0.000004627 0.000060930 0.000003406 -0.000028156 -0.000033316 -0.000007975 -0.000019662 0.000003181 0.000006480 -0.000003459 -0.000023126 -0.000002539 -0.000018834 -0.000004924 0.000015141 0.000003160 0.000011173 -0.000007642 0.000028150 -0.000029364 -0.000001770 -0.000000142 0.000008720 -0.000005395 0.000007057 0.000004964 -0.000007801 0.000010980 -0.000000641 -0.000009255 -0.000004635 0.000011703 0.000004774 0.000006444 -0.000009112 -0.000011998 -0.000007179 0.000009783 0.000011563 0.000002257 0.000015365 -0.000016595 0.000010161 0.000004062 0.000017915 0.000005052 -0.000002534 -0.000007071 -0.000010141 -0.000018080 -0.000007543 -0.000004912 0.000000909 0.000005085 -0.000014176 0.000002326 0.000015461 -0.000007936 0.000022797 0.000000015 -0.000006175 0.000008240 0.000011863 -0.000011311 0.000007065 -0.000004900 0.000004841 0.000006765 0.000001377 0.000002156 -0.000005830 0.000012575 0.000005407 0.000003960 0.000011286 -0.000005714 -0.000001187 -0.000005707 0.000010401 -0.000005227 -0.000003416 0.000002439 0.000002661 0.000001755 0.000005136 0.000012672 0.000003978 -0.000000867 -0.000017579 0.000011874 0.000008968 -0.000005287 -0.000012823 0.000001448 -0.000000800 -0.000002522 0.000000961 0.000009838 -0.000010908 0.000001097 -0.000010879 0.000005966 0.000006551 0.000003771 -0.000014895 0.000004053 -0.000009469 0.000001798 230.19929999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,2,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:38NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s2s4;s3;s4s6;s4;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s5;s5;s1;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000041982 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,2,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:38NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s2s4;s3;s4s6;s4;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s5;s5;s1;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31019.inp" -scrdir="/scratch/" chk=000041982-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000041982 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000075 0.024708 0.009541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.065143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.7005025095 228 532 228 67 67 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 38 38 38 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,2,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:38NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s2s4;s3;s4s6;s4;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s5;s5;s1;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522999 0.000000 1.525968 1.521280 0.000000 3.337063 2.639226 3.043545 0.000000 2.703597 1.529603 2.651335 1.570433 0.000000 2.648847 2.628342 1.533944 2.601503 3.041019 0.000000 3.500087 2.911135 2.565741 1.561183 2.505813 1.546072 0.000000 3.425254 3.376479 3.617895 1.554812 2.621510 3.096008 2.563678 0.000000 4.822073 3.914656 4.494375 1.556243 2.508599 3.973911 2.579258 2.507855 0.000000 4.497713 4.612931 4.509827 2.566226 3.929390 3.568187 3.035413 1.421330 3.149514 0.000000 5.486970 4.649462 5.494940 2.569208 3.147625 5.160024 3.899250 2.968209 1.421650 3.642848 0.000000 3.278530 3.537754 4.040448 2.618370 2.998555 3.969279 3.771815 1.419508 3.516750 2.429021 3.519707 0.000000 5.827692 4.799460 5.177369 2.614539 3.524401 4.464897 2.923409 3.705422 1.418518 4.022968 2.432284 4.868219 0.000000 5.247037 5.653239 5.519551 3.879234 5.088703 4.662918 4.385307 2.470475 4.416509 1.410546 4.617287 2.814494 5.326719 0.000000 6.867734 5.936470 6.807048 3.880371 4.409191 6.421293 5.045220 4.312444 2.468623 4.769840 1.410236 4.847708 2.817303 5.642654 0.000000 4.250033 4.817829 5.146876 3.916200 4.410654 4.981693 4.928484 2.470207 4.686939 2.811298 4.519555 1.414955 5.993566 2.435771 5.707254 0.000000 7.147330 6.059367 6.556982 3.912356 4.689859 5.879035 4.336102 4.850816 2.466522 5.065294 2.811964 5.902883 1.414930 6.235700 2.436722 6.935397 0.000000 5.148950 5.746553 5.799557 4.419123 5.292468 5.280447 5.185256 2.865809 5.065127 2.450040 5.001269 2.452620 6.196744 1.414628 6.073275 1.411488 7.090894 0.000000 7.604046 6.551899 7.272186 4.416705 5.058859 6.733131 5.230057 5.106143 2.861632 5.390374 2.449297 5.904502 2.453391 6.383445 1.414555 6.823466 1.411616 7.047334 0.000000 2.180045 1.097464 2.249381 3.578092 2.200822 3.558595 3.845612 4.401772 4.660465 5.683319 5.292258 4.425554 5.464157 6.710468 6.482122 5.685804 6.628676 6.719480 7.079735 0.000000 2.193247 2.255893 1.095613 4.073306 3.558926 2.240296 3.400236 4.707479 5.457214 5.537489 6.500979 5.094354 6.002849 6.517658 7.774932 6.149690 7.367305 6.793942 8.161890 2.545262 0.000000 3.103258 2.179696 3.505749 2.220191 1.107215 4.003984 3.487317 2.819855 2.822509 4.215263 2.929496 2.738049 4.028301 5.195577 4.155993 4.087743 4.996607 5.153753 5.056983 2.606341 4.403677 0.000000 3.561865 2.127953 3.194523 2.161741 1.108492 3.562021 2.804467 3.518245 2.560878 4.712305 3.269440 4.037237 3.215054 5.967381 4.295465 5.451446 4.258610 6.284980 4.718396 2.408457 3.905999 1.760463 0.000000 1.038664 2.128769 2.112175 3.014272 2.784073 2.660841 3.368839 2.665464 4.504294 3.658617 5.074726 2.404413 5.618410 4.272946 6.483454 3.264860 6.921120 4.116405 7.298948 2.993305 2.979049 3.059772 3.812341 0.000000 2.764299 3.228147 2.177020 2.942889 3.602510 1.107913 2.190503 2.848380 4.351952 3.050555 5.403655 3.613471 4.987037 3.906518 6.707238 4.365503 6.377755 4.495546 7.132463 4.234836 2.900567 4.391011 4.333198 2.426482 0.000000 3.498896 3.458720 2.163802 3.534703 3.969874 1.106173 2.166960 4.117244 4.742104 4.386930 6.032220 5.056001 4.958647 5.453072 7.210142 6.010462 6.340419 6.187621 7.350236 4.226156 2.376679 4.997106 4.293276 3.646656 1.771113 0.000000 3.999908 3.067171 2.848710 2.173886 2.666340 2.163372 1.107655 3.507250 2.790555 4.065631 4.167636 4.649190 2.748877 5.446156 5.153306 5.899281 4.092654 6.240207 5.131634 3.764968 3.455386 3.724269 2.514002 4.111609 3.083230 2.434060 0.000000 4.419188 3.992635 3.510326 2.210571 3.488311 2.178577 1.106076 2.841435 2.814748 2.772065 4.134277 4.208911 2.866481 4.086830 5.139837 5.175715 4.186747 5.135458 5.169830 4.949076 4.283963 4.373820 3.758304 4.131207 2.481023 2.505587 1.777014 0.000000 5.062890 5.006720 4.746124 2.748259 4.280044 3.542138 2.789417 2.181602 3.085660 1.095923 3.834922 3.427365 3.575643 2.164808 4.803781 3.906807 4.596890 3.434864 5.136576 6.072778 5.704117 4.752459 4.871672 4.352538 3.162539 4.151809 3.725922 2.153908 0.000000 5.140133 4.498974 5.450653 2.751221 3.104918 5.287982 4.264919 2.715023 2.181083 3.559433 1.096078 2.818087 3.429178 4.317376 2.167229 3.726279 3.907726 4.397628 3.436076 5.135013 6.491730 2.574237 3.501621 4.641914 5.395496 6.273307 4.694923 4.610371 4.052259 0.000000 2.940362 3.070627 3.917862 2.849770 2.620858 4.238914 4.101421 2.188068 3.747847 3.432437 3.645450 1.095220 5.139826 3.909311 4.963070 2.161698 6.148975 3.431605 6.085307 3.765919 4.909109 2.073504 3.646322 2.303519 4.085305 5.343335 4.805038 4.760253 4.349111 2.844441 0.000000 5.785197 4.780587 4.877762 2.843055 3.765750 4.022113 2.531832 4.040501 2.186727 4.253353 3.434084 5.322507 1.094029 5.614478 3.911018 6.466328 2.162683 6.599173 3.432382 5.450900 5.581253 4.508193 3.409515 5.667945 4.647738 4.295150 2.138728 2.353681 3.632219 4.348656 5.629109 0.000000 6.194075 6.617214 6.343570 4.739233 6.058477 5.322479 5.039506 3.457024 5.144729 2.173310 5.383366 3.910441 5.860117 1.096019 6.263857 3.432026 6.676021 2.180276 6.866811 7.693688 7.293128 6.230712 6.879521 5.236639 4.516350 5.967254 6.081592 4.529516 2.484003 5.197785 5.005276 6.075438 0.000000 7.514998 6.648446 7.624340 4.741859 5.138537 7.329365 6.021883 4.968607 3.455799 5.430872 2.173029 5.253333 3.913298 6.111214 1.096049 5.951062 3.433027 6.358687 2.180623 7.139229 8.610649 4.680518 5.086024 7.090213 7.549177 8.176232 6.180895 6.142558 5.593277 2.487688 5.302610 5.007048 6.730055 0.000000 4.628512 5.304260 5.752026 4.791053 5.018789 5.809888 5.863502 3.455189 5.554906 3.907188 5.235015 2.174539 6.913785 3.433364 6.370046 1.095964 7.811416 2.178795 7.586120 6.039898 6.692824 4.523487 6.065409 3.718358 5.207345 6.850813 6.790403 6.202545 5.002692 4.307752 2.473941 7.432797 4.344503 6.472782 0.000000 7.965860 6.842552 7.222672 4.788499 5.563288 6.467562 4.940101 5.786817 3.453226 5.889568 3.908155 6.915525 2.175788 7.065597 3.433290 7.943853 1.096239 8.020629 2.177509 7.374217 7.945485 5.967851 5.029434 7.792848 7.022041 6.770635 4.551686 4.678682 5.275521 5.003886 7.183954 2.478089 7.404336 4.343970 8.851282 0.000000 6.039650 6.753725 6.767841 5.514548 6.358309 6.260697 6.243720 3.961345 6.116543 3.444669 5.964000 3.447281 7.224019 2.184860 6.946237 2.181840 8.054500 1.095542 7.941101 7.702431 7.722555 6.165851 7.362743 5.002639 5.399168 7.124265 7.311365 6.140190 4.339420 5.317423 4.334290 7.635788 2.518611 7.129792 2.517283 8.971694 0.000000 8.683324 7.605326 8.351044 5.512326 6.109391 7.809037 6.293933 6.162871 3.957353 6.380493 3.443847 6.914682 3.447872 7.294261 2.184395 7.765891 2.181882 7.948901 1.095723 8.083753 9.222921 6.054733 5.711551 8.381162 8.211575 8.392522 6.145831 6.185185 6.096399 4.341080 7.083261 4.335252 7.706660 2.518383 8.491467 2.514784 8.786727 0.000000 C18H19N 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,5,8,9,3,2,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:38NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s2s4;s3;s4s6;s4;s4;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s5;s5;s1;s6;s6;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5059124 0.3384020 0.2543326 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= 11628 NPrTT= 59109 LenC2= 10816 LenP2D= 35857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.83D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.706846536948 -750.809027643221 -0.102181106274 -750.972322018980 -0.163294375759 -750.971147291530 0.001174727451 -750.976657037704 -0.005509746175 -750.977394353982 -0.000737316278 -750.977429151734 -0.000034797752 -750.977435445332 -0.000006293598 -750.977322531746 0.000112913586 -750.977323274943 -0.000000743197 -750.977323040787 0.000000234156 -750.977323488038 -0.000000447251 -750.977323492520 -0.000000004482 -750.977323492759 -0.000000000239 -750.977323492843 -0.000000000085 -750.977323492824 0.000000000019 -750.977323493 16 7.469620713032e+02 -4.522081107546e+03 1.634441210241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 4160749568 MDV= 3819796748 LenX= 3819796748 LenY= 3819744323 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790175. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 3.09D+02 8.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 5.18D+01 1.29D+00. 114 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 2.18D-01 4.70D-02. 114 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 5.12D-05 6.14D-04. 70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 1.71D-08 1.70D-05. 4 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.20D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.06D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.427 11.900 186.558 -7.553 -11.207 163.906 349.805 35.746 334.368 -32.979 -38.804 343.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2608.500S Mon May 8 21:14:17 2017 -13.97799 -9.93071 -9.92347 -9.92116 -9.91982 -9.91624 -9.90987 -9.90964 -9.90869 -9.90723 -9.90617 -9.90579 -9.90529 -9.90482 -9.90395 -9.90271 -9.90134 -9.89960 -9.89807 -0.86184 -0.79182 -0.77354 -0.74296 -0.69088 -0.67767 -0.67515 -0.67162 -0.66296 -0.61192 -0.57316 -0.56392 -0.54299 -0.54190 -0.53512 -0.51471 -0.48130 -0.46678 -0.45524 -0.43506 -0.42267 -0.41132 -0.40863 -0.40008 -0.39825 -0.38951 -0.38329 -0.37528 -0.37220 -0.36687 -0.34302 -0.34208 -0.33011 -0.32440 -0.31996 -0.31519 -0.31167 -0.30355 -0.29500 -0.28790 -0.27586 -0.26221 -0.25782 -0.23077 -0.22949 -0.22538 -0.21242 -0.18104 -0.04718 -0.04420 -0.03774 -0.03016 0.06770 0.07281 0.08407 0.08849 0.08912 0.09192 0.10476 0.10640 0.11090 0.11850 0.12456 0.12675 0.13224 0.13274 0.13663 0.13941 0.14217 0.14728 0.15530 0.16028 0.17239 0.17861 0.18511 0.19070 0.20314 0.20573 0.21627 0.21695 0.22329 0.22751 0.23954 0.24645 0.25192 0.25740 0.26163 0.26851 0.27267 0.27971 0.28551 0.29498 0.30056 0.30537 0.31264 0.31714 0.33242 0.33757 0.34546 0.34690 0.35274 0.35716 0.36712 0.36785 0.36905 0.37445 0.38180 0.38543 0.39106 0.39774 0.40119 0.40431 0.41018 0.41262 0.41621 0.42532 0.42963 0.43536 0.44123 0.44997 0.45807 0.46366 0.47355 0.47762 0.48902 0.49413 0.50690 0.51560 0.52696 0.53505 0.54790 0.55900 0.57032 0.58032 0.59115 0.60550 0.62163 0.62452 0.63002 0.63584 0.64076 0.65281 0.65992 0.66606 0.70632 0.71047 0.72386 0.73158 0.77288 0.79502 0.81243 0.85283 0.88146 0.89794 0.90839 0.91447 0.92985 0.94424 0.95539 0.96428 0.98183 0.98948 0.99797 1.00835 1.02255 1.03324 1.04876 1.06050 1.10814 1.11219 1.12977 1.13698 1.14828 1.16171 1.18039 1.19452 1.21966 1.22764 1.24378 1.26259 1.29250 1.32225 1.34090 1.38870 1.40397 1.46652 1.47286 1.51315 1.53675 1.54011 22.30749 22.38797 22.48041 22.55670 22.55938 22.56436 22.58209 22.59812 22.62485 22.64821 22.67349 22.68280 22.69076 22.69516 22.70595 22.76157 22.78193 22.79256 31.50517 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 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 -0.337799 -0.221184 -0.187447 0.093837 -0.484761 -0.475099 -0.507443 0.425329 0.422440 -0.391372 -0.368920 -0.455431 -0.419117 -0.247635 -0.252447 -0.251512 -0.245349 -0.245628 -0.244504 0.230106 0.236182 0.215754 0.225074 0.274925 0.233173 0.209193 0.210855 0.209452 0.230541 0.247150 0.264930 0.246707 0.225121 0.224289 0.229586 0.222742 0.230204 0.228061 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 C C C C C C C C C C C C C C C C C C -0.062874 0.008922 0.048735 0.093837 -0.043932 -0.032733 -0.087136 0.425329 0.422440 -0.160831 -0.121771 -0.190501 -0.172410 -0.022515 -0.028159 -0.021926 -0.022607 -0.015424 -0.016443 0.00000 -7.49213333e-01 2.09367903e-01 4.93527899e-01 2.09426573e+02 1.19001625e+01 1.86557545e+02 -7.55293585e+00 -1.12069326e+01 1.63906237e+02 -12.8713 -0.0007 -0.0006 -0.0002 7.9309 8.8919 33.3599 54.0459 63.4282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1476 53.9616 63.4258 86.9207 118.6734 132.8857 213.8582 223.8409 252.8194 275.1447 301.5565 312.9277 374.7987 394.2696 402.4496 407.8788 415.7626 471.2815 509.8952 532.6194 565.5475 593.7649 616.9321 618.0746 670.7181 699.7772 703.7307 710.9377 718.2848 741.3385 759.9582 770.3310 820.9591 829.0114 849.8720 859.8244 899.6378 910.6911 919.0386 938.2357 950.5087 970.9908 974.8905 984.2320 990.4664 991.5066 993.3368 997.6773 1014.0938 1023.7286 1031.5535 1042.6941 1070.8517 1081.8163 1088.0699 1125.2911 1145.4656 1148.4937 1159.2881 1172.9766 1173.2627 1174.5226 1191.1086 1198.5993 1201.5983 1229.8226 1239.4481 1276.4707 1283.6873 1315.8135 1321.4987 1327.0632 1339.7289 1343.0547 1361.8599 1373.5215 1377.4164 1390.9607 1432.1261 1434.6933 1468.0325 1472.1807 1478.5040 1485.8776 1490.2793 1586.5138 1588.8179 1607.0307 1611.3129 2981.0222 2982.1982 2985.5068 3026.8888 3034.7679 3045.9208 3093.6254 3114.8825 3119.8269 3121.7463 3126.6664 3127.0613 3140.2958 3140.6759 3147.5270 3153.9461 3164.0148 3165.3616 3341.1499 3.7926 3.9262 4.6199 4.7381 3.1735 4.3254 4.0686 3.7369 4.2980 4.3758 3.6331 3.0913 2.1781 2.7624 2.8052 2.8855 3.0918 3.3101 3.4869 2.9272 3.6525 4.3400 6.3827 6.3451 5.2557 4.1539 1.7104 1.7210 3.0814 3.3394 1.8924 2.1951 1.9007 2.8070 1.2604 1.2567 2.1373 1.7129 1.9354 1.6165 2.6558 1.8170 1.4067 1.4882 5.4614 4.6935 1.3738 1.3329 1.4476 2.3237 2.1719 1.5634 2.1455 1.8181 1.6114 1.6738 2.4182 1.2271 1.2562 1.8061 1.0671 1.0814 2.5666 1.1288 1.1792 1.3615 1.4720 1.3627 1.4598 1.5521 1.3838 1.4879 1.3030 1.4391 1.6603 5.7291 5.6156 2.1213 2.2098 2.2662 1.0899 1.2074 1.6179 1.6974 1.3394 5.7731 5.9020 5.9592 5.9597 1.0598 1.0613 1.0634 1.0997 1.0971 1.1025 1.0882 1.0935 1.0844 1.0843 1.0873 1.0872 1.0932 1.0914 1.0955 1.0948 1.1014 1.0994 1.0749 0.0025 0.0067 0.0110 0.0211 0.0263 0.0450 0.1096 0.1103 0.1619 0.1952 0.1947 0.1784 0.1803 0.2530 0.2677 0.2828 0.3149 0.4332 0.5341 0.4893 0.6883 0.9015 1.4313 1.4281 1.3930 1.1985 0.4991 0.5125 0.9367 1.0813 0.6439 0.7675 0.7547 1.1366 0.5364 0.5474 1.0192 0.8370 0.9631 0.8384 1.4137 1.0093 0.7877 0.8494 3.1567 2.7185 0.7987 0.7817 0.8771 1.4348 1.3617 1.0015 1.4496 1.2537 1.1240 1.2488 1.8694 0.9537 0.9947 1.4641 0.8655 0.8789 2.1454 0.9555 1.0031 1.2133 1.3323 1.3082 1.4173 1.5833 1.4238 1.5438 1.3779 1.5295 1.8142 6.3680 6.2774 2.4181 2.6704 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