Gaussian 09 GINC-KIMIK2028 CBGUSER 000276346 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)/rA:21NCCCCCCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7s8;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14196.inp" -scrdir="/scratch/" chk=000276346.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 000276346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 20 21 3 4 5 10 6 7 11 6 8 12 7 8 13 9 14 9 15 9 16 17 18 19 1.4879 1.0165 1.0165 1.5763 1.5763 1.5754 1.4949 1.5707 1.5707 1.0687 1.5707 1.5707 1.0687 1.5708 1.5708 1.069 1.5715 1.0693 1.5714 1.0694 1.5714 1.0694 1.0692 1.1158 1.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 20 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 6 6 8 2 2 2 7 7 8 3 3 3 4 4 9 3 3 3 5 5 9 4 4 4 5 5 9 6 6 6 7 7 8 1 1 1 2 2 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 20 21 21 4 5 10 5 10 10 6 7 11 7 11 11 6 8 12 8 12 12 7 8 13 8 13 13 4 9 14 9 14 14 5 9 15 9 15 15 5 9 16 9 16 16 7 8 17 8 17 17 2 18 19 18 19 19 110.2453 110.2458 106.553 89.8731 89.9016 125.6304 89.9013 125.6285 124.7604 89.9248 89.9003 125.3945 90.0206 125.389 125.1185 89.9246 89.9002 125.3939 90.0207 125.3891 125.1191 89.927 89.9272 125.2601 90.0024 125.3171 125.3173 90.2774 90.0047 125.2028 90.0047 125.2029 125.1842 90.271 90.0104 125.1476 90.0189 125.1628 125.2702 90.2712 90.0104 125.1476 90.019 125.1629 125.2701 89.9639 89.9638 125.2736 89.9593 125.2997 125.2997 114.5988 108.0117 108.0114 110.0828 110.0834 105.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 20 20 20 21 21 21 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 5 5 5 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 3 3 3 4 4 4 14 14 14 3 3 3 5 5 5 15 15 15 4 4 4 5 5 5 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 18 19 2 18 19 6 7 11 6 7 11 6 7 11 6 8 12 6 8 12 6 8 12 7 8 13 7 8 13 7 8 13 1 18 19 1 18 19 1 18 19 4 9 14 4 9 14 4 9 14 5 9 15 5 9 15 5 9 15 3 9 14 3 9 14 3 9 14 5 9 16 5 9 16 5 9 16 3 9 15 3 9 15 3 9 15 4 9 16 4 9 16 4 9 16 7 8 17 7 8 17 7 8 17 6 8 17 6 8 17 6 8 17 6 7 17 6 7 17 6 7 17 58.6766 -178.2326 -64.4149 -58.6909 64.4 178.2177 -0.0545 89.9662 -135.248 -89.956 0.0647 134.8505 135.598 -134.3812 0.4045 0.0545 -89.9663 135.2475 89.9563 -0.0645 -134.8507 -135.5994 134.3799 -0.4063 -0.0647 89.9378 -135.0632 -89.938 0.0645 135.0635 135.0001 -134.9974 0.0016 -60.3327 177.6976 61.6371 60.3522 -61.6174 -177.678 -179.9916 58.0387 -58.0218 0.0547 90.0593 -135.0927 -89.8456 0.1591 135.0071 135.2521 -134.7432 0.1047 -0.0649 -90.0839 134.9798 89.8599 -0.1591 -135.0955 -135.0466 134.9344 -0.0019 -0.0547 -90.0593 135.0926 89.8456 -0.1591 -135.0072 -135.2511 134.7443 -0.1038 0.0647 90.0837 -134.9802 -89.8599 0.1591 135.0952 135.0459 -134.9351 0.001 0.0649 90.0754 -134.9691 -89.8623 0.1482 135.1037 135.0231 -134.9664 -0.0109 -0.0647 -90.0752 134.9694 89.8623 -0.1482 -135.1036 -135.0232 134.9663 0.0109 -0.159 -90.1184 134.8613 90.1184 0.1591 -134.8612 -135.0202 135.0204 0.0001 0.159 90.1229 -134.8429 -90.112 -0.1482 134.8861 135.0085 -135.0276 0.0066 -0.1591 -90.123 134.8427 90.1121 0.1482 -134.8861 -135.0084 135.0277 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3352 LenP2D= 12546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.35D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00529 0.00832 0.01610 0.02091 0.02099 0.02141 0.02230 0.02264 0.02759 0.02831 0.02848 0.03280 0.03296 0.03399 0.03498 0.03507 0.04051 0.04111 0.04154 0.04160 0.04362 0.04383 0.05851 0.09681 0.11014 0.11021 0.11039 0.11345 0.12197 0.12207 0.12609 0.13113 0.16000 0.16030 0.19822 0.19858 0.19967 0.19973 0.20094 0.20154 0.21973 0.25828 0.25842 0.25889 0.29471 0.31993 0.32121 0.33441 0.37292 0.37301 0.37315 0.37338 0.37369 0.37399 0.37606 0.43491 0.44901 RFO step: Lambda=-3.46837401D-06. 1 2 3 0.00119802 0.00000665 0.00000000 0.00000762 0.00000460 0.00000460 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 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 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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.80458 1.94049 1.94045 3.02403 3.02442 3.02301 2.87176 3.00690 3.00999 2.07773 3.00714 3.01007 2.07773 3.00669 3.00643 2.07649 3.00999 2.07526 3.00960 2.07485 3.00946 2.07486 2.07527 2.09463 2.09468 1.97506 1.97522 1.93762 1.56253 1.56546 2.18648 1.56543 2.18795 2.19773 1.57348 1.57037 2.18591 1.57219 2.18565 2.18469 1.57327 1.57019 2.18604 1.57194 2.18577 2.18489 1.57180 1.57186 2.17761 1.57282 2.18923 2.18906 1.57391 1.57030 2.18486 1.57042 2.18491 2.18748 1.57553 1.56941 2.18481 1.56969 2.18634 2.18609 1.57568 1.56963 2.18445 1.56982 2.18632 2.18611 1.57129 1.57119 2.18652 1.57085 2.18590 2.18574 2.00649 1.88417 1.88396 1.91326 1.91273 1.85719 1.11256 -3.02913 -1.02811 -1.11108 1.03042 3.03144 -0.00144 1.57074 -2.35918 -1.56692 0.00527 2.35853 2.34905 -2.36195 -0.00869 0.00144 -1.57050 2.35923 1.56695 -0.00499 -2.35845 -2.34799 2.36326 0.00979 -0.00527 1.56755 -2.36055 -1.56783 0.00499 2.36008 2.35401 -2.35636 -0.00127 -1.03762 3.11975 1.08753 1.04479 -1.08103 -3.11325 -3.13711 1.02026 -1.01197 0.00145 1.57187 -2.35491 -1.56892 0.00150 2.35790 2.35937 -2.35339 0.00301 -0.00530 -1.57498 2.35469 1.56818 -0.00150 -2.35502 -2.35943 2.35407 0.00055 -0.00145 -1.57175 2.35488 1.56874 -0.00156 -2.35812 -2.35942 2.35346 -0.00309 0.00502 1.57483 -2.35484 -1.56825 0.00156 2.35508 2.35929 -2.35408 -0.00057 0.00530 1.57470 -2.35362 -1.56656 0.00284 2.35771 2.35232 -2.36146 -0.00660 -0.00502 -1.57464 2.35353 1.56678 -0.00284 -2.35786 -2.35198 2.36158 0.00656 -0.00150 -1.57235 2.35484 1.57241 0.00156 -2.35444 -2.35604 2.35630 0.00029 0.00150 1.57269 -2.35527 -1.57403 -0.00284 2.35238 2.35411 -2.35788 -0.00266 -0.00156 -1.57285 2.35500 1.57413 0.00284 -2.35250 -2.35390 2.35800 0.00266 -0.00066 -0.00023 -0.00023 -0.00018 -0.00018 -0.00016 0.00006 -0.00011 -0.00015 -0.00032 -0.00011 -0.00016 -0.00032 -0.00013 -0.00013 -0.00029 -0.00014 -0.00026 -0.00010 -0.00025 -0.00010 -0.00025 -0.00027 0.00014 0.00014 0.00015 0.00015 -0.00007 0.00005 0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00004 0.00003 0.00003 -0.00013 0.00008 0.00013 0.00003 -0.00008 -0.00003 -0.00013 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00190 -0.00153 -0.00152 -0.00024 -0.00022 -0.00010 0.00103 -0.00042 -0.00045 -0.00034 -0.00040 -0.00045 -0.00034 -0.00048 -0.00049 -0.00034 -0.00039 -0.00039 -0.00027 -0.00036 -0.00028 -0.00036 -0.00035 0.00017 0.00015 0.00447 0.00448 0.00314 -0.00020 0.00002 -0.00087 0.00001 -0.00074 0.00171 0.00015 -0.00010 -0.00005 -0.00003 0.00000 0.00004 0.00014 -0.00010 -0.00004 -0.00006 0.00001 0.00004 -0.00014 -0.00013 0.00003 0.00021 0.00002 -0.00001 -0.00008 0.00008 -0.00007 0.00010 -0.00006 0.00006 0.00022 0.00005 -0.00004 -0.00015 0.00002 -0.00007 0.00022 0.00008 -0.00006 -0.00014 0.00002 -0.00007 -0.00010 -0.00012 0.00020 0.00007 -0.00004 -0.00005 -0.00041 0.00159 0.00162 -0.00110 -0.00114 -0.00051 0.00615 0.00565 0.00667 -0.00602 -0.00651 -0.00549 0.00026 0.00024 0.00016 0.00026 0.00023 0.00015 -0.00157 -0.00160 -0.00168 -0.00026 -0.00020 -0.00014 -0.00024 -0.00018 -0.00011 0.00167 0.00173 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-0.00029 -0.00010 -0.00031 -0.00010 -0.00031 -0.00036 0.00032 0.00033 0.00038 0.00040 0.00133 0.00065 -0.00003 -0.00021 0.00003 -0.00020 -0.00005 -0.00051 0.00019 -0.00011 0.00019 0.00023 -0.00003 -0.00051 0.00013 -0.00010 0.00025 0.00023 -0.00004 0.00011 0.00005 0.00081 -0.00064 -0.00023 -0.00023 0.00036 -0.00021 0.00009 -0.00028 0.00010 -0.00010 -0.00026 -0.00014 0.00007 0.00062 -0.00019 -0.00004 -0.00020 -0.00020 0.00008 0.00062 -0.00019 -0.00004 0.00016 0.00022 0.00002 -0.00059 0.00006 0.00007 0.00050 -0.00051 -0.00051 0.00095 0.00097 -0.00160 0.00110 0.00227 -0.00011 -0.00143 -0.00025 -0.00264 -0.00087 -0.00068 -0.00061 -0.00090 -0.00071 -0.00064 -0.00065 -0.00046 -0.00040 0.00087 0.00062 0.00062 0.00084 0.00058 0.00058 0.00066 0.00040 0.00040 0.00071 0.00007 0.00036 0.00006 -0.00058 -0.00029 0.00035 -0.00029 0.00000 -0.00027 -0.00068 0.00016 0.00036 -0.00004 0.00079 0.00010 -0.00030 0.00053 0.00088 0.00060 0.00032 0.00069 0.00042 0.00013 0.00038 0.00010 -0.00018 0.00071 0.00009 0.00024 0.00020 -0.00042 -0.00027 0.00070 0.00008 0.00023 -0.00088 -0.00067 -0.00032 -0.00075 -0.00054 -0.00020 -0.00039 -0.00018 0.00016 -0.00059 0.00003 -0.00017 -0.00008 0.00054 0.00034 -0.00063 -0.00001 -0.00021 -0.00071 -0.00085 -0.00042 -0.00076 -0.00090 -0.00046 0.00039 0.00025 0.00068 0.00059 0.00079 0.00036 0.00070 0.00090 0.00047 -0.00045 -0.00025 -0.00068 -0.00042 0.00018 -0.00015 -0.00005 0.00054 0.00021 -0.00026 0.00033 0.00000 0.00042 0.00064 0.00019 0.00068 0.00090 0.00045 0.00035 0.00057 0.00012 -0.00054 -0.00070 -0.00025 -0.00074 -0.00090 -0.00044 -0.00042 -0.00058 -0.00013 -0.00424 -0.00147 -0.00146 -0.00073 -0.00071 -0.00051 0.00097 -0.00046 -0.00063 -0.00086 -0.00043 -0.00065 -0.00086 -0.00051 -0.00052 -0.00074 -0.00042 -0.00068 -0.00037 -0.00067 -0.00038 -0.00067 -0.00071 0.00049 0.00048 0.00483 0.00485 0.00442 0.00045 -0.00001 -0.00107 0.00004 -0.00095 0.00167 -0.00036 0.00008 -0.00016 0.00016 0.00023 0.00001 -0.00037 0.00003 -0.00014 0.00019 0.00024 0.00000 -0.00003 -0.00008 0.00084 -0.00043 -0.00021 -0.00024 0.00028 -0.00013 0.00002 -0.00018 0.00004 -0.00003 -0.00004 -0.00009 0.00003 0.00047 -0.00016 -0.00011 0.00002 -0.00012 0.00001 0.00048 -0.00017 -0.00011 0.00006 0.00010 0.00022 -0.00052 0.00002 0.00002 0.00009 0.00108 0.00111 -0.00015 -0.00017 -0.00212 0.00725 0.00793 0.00657 -0.00745 -0.00677 -0.00814 -0.00061 -0.00045 -0.00046 -0.00064 -0.00048 -0.00049 -0.00223 -0.00207 -0.00208 0.00061 0.00041 0.00048 0.00060 0.00040 0.00047 0.00232 0.00213 0.00219 0.00048 0.00005 0.00022 0.00003 -0.00040 -0.00023 0.00014 -0.00029 -0.00012 0.00128 -0.00007 0.00267 -0.00038 -0.00174 0.00101 0.00058 -0.00078 0.00196 0.00061 0.00043 0.00027 0.00053 0.00035 0.00018 0.00019 0.00001 -0.00016 0.00048 0.00001 0.00023 0.00012 -0.00035 -0.00013 0.00062 0.00014 0.00037 -0.00061 -0.00048 -0.00028 -0.00058 -0.00045 -0.00025 -0.00021 -0.00008 0.00011 -0.00040 0.00008 -0.00019 -0.00003 0.00045 0.00019 -0.00057 -0.00009 -0.00035 -0.00048 -0.00057 -0.00037 -0.00040 -0.00049 -0.00029 0.00053 0.00044 0.00064 0.00040 0.00052 0.00032 0.00037 0.00049 0.00029 -0.00054 -0.00042 -0.00062 -0.00035 0.00017 -0.00010 -0.00007 0.00045 0.00017 -0.00022 0.00030 0.00003 0.00035 0.00045 -0.00003 0.00039 0.00049 0.00001 0.00023 0.00033 -0.00015 -0.00045 -0.00051 -0.00003 -0.00043 -0.00049 -0.00001 -0.00027 -0.00033 0.00014 2.80034 1.93902 1.93898 3.02330 3.02371 3.02250 2.87274 3.00644 3.00935 2.07687 3.00671 3.00942 2.07687 3.00618 3.00592 2.07575 3.00956 2.07459 3.00923 2.07418 3.00908 2.07420 2.07456 2.09512 2.09516 1.97989 1.98007 1.94204 1.56298 1.56545 2.18541 1.56547 2.18701 2.19940 1.57312 1.57045 2.18575 1.57235 2.18588 2.18470 1.57290 1.57022 2.18590 1.57213 2.18602 2.18489 1.57177 1.57178 2.17845 1.57239 2.18902 2.18882 1.57418 1.57017 2.18487 1.57025 2.18494 2.18744 1.57549 1.56931 2.18485 1.57016 2.18617 2.18598 1.57570 1.56951 2.18447 1.57030 2.18614 2.18601 1.57135 1.57129 2.18674 1.57032 2.18593 2.18575 2.00658 1.88525 1.88507 1.91310 1.91256 1.85507 1.11981 -3.02119 -1.02154 -1.11854 1.02365 3.02330 -0.00205 1.57030 -2.35963 -1.56756 0.00479 2.35804 2.34682 -2.36402 -0.01076 0.00205 -1.57008 2.35971 1.56754 -0.00459 -2.35798 -2.34567 2.36538 0.01199 -0.00479 1.56760 -2.36033 -1.56780 0.00459 2.35985 2.35414 -2.35665 -0.00139 -1.03633 3.11968 1.09020 1.04441 -1.08276 -3.11224 -3.13653 1.01948 -1.01001 0.00206 1.57231 -2.35465 -1.56839 0.00185 2.35808 2.35956 -2.35338 0.00285 -0.00481 -1.57497 2.35492 1.56831 -0.00185 -2.35514 -2.35882 2.35421 0.00092 -0.00206 -1.57223 2.35460 1.56816 -0.00201 -2.35837 -2.35964 2.35338 -0.00298 0.00461 1.57491 -2.35503 -1.56828 0.00201 2.35526 2.35872 -2.35417 -0.00092 0.00481 1.57413 -2.35399 -1.56697 0.00235 2.35742 2.35285 -2.36102 -0.00595 -0.00461 -1.57412 2.35385 1.56716 -0.00235 -2.35757 -2.35252 2.36116 0.00594 -0.00185 -1.57218 2.35473 1.57233 0.00201 -2.35427 -2.35626 2.35660 0.00032 0.00185 1.57314 -2.35531 -1.57364 -0.00234 2.35239 2.35434 -2.35755 -0.00282 -0.00201 -1.57336 2.35497 1.57369 0.00234 -2.35252 -2.35417 2.35767 0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000659 0.000087 0.008578 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.672037e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 20 21 3 4 5 10 6 7 11 6 8 12 7 8 13 9 14 9 15 9 16 17 18 19 1.4841 1.0269 1.0268 1.6002 1.6005 1.5997 1.5197 1.5912 1.5928 1.0995 1.5913 1.5929 1.0995 1.5911 1.5909 1.0988 1.5928 1.0982 1.5926 1.098 1.5925 1.098 1.0982 1.1084 1.1085 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 10 20 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 6 6 8 2 2 2 7 7 8 3 3 3 4 4 9 3 3 3 5 5 9 4 4 4 5 5 9 6 6 6 7 7 8 1 1 1 2 2 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 20 21 21 4 5 10 5 10 10 6 7 11 7 11 11 6 8 12 8 12 12 7 8 13 8 13 13 4 9 14 9 14 14 5 9 15 9 15 15 5 9 16 9 16 16 7 8 17 8 17 17 2 18 19 18 19 19 113.1626 113.1718 111.0174 89.5262 89.6944 125.2762 89.6926 125.3605 125.9209 90.1537 89.9755 125.2437 90.0796 125.2283 125.1733 90.1417 89.9651 125.2506 90.0654 125.2355 125.1851 90.0573 90.0609 124.7678 90.1161 125.4336 125.4237 90.1782 89.9716 125.1831 89.9787 125.1859 125.3333 90.2712 89.9204 125.1806 89.9366 125.2679 125.2537 90.28 89.9329 125.1599 89.944 125.2668 125.2552 90.0283 90.0228 125.2785 90.0028 125.2431 125.2334 114.9633 107.9548 107.943 109.6215 109.5914 106.4094 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D114 D115 D116 D117 D118 D119 D120 D121 D122 20 20 20 21 21 21 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 5 5 5 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 3 3 3 4 4 4 14 14 14 3 3 3 5 5 5 15 15 15 4 4 4 5 5 5 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 18 19 2 18 19 6 7 11 6 7 11 6 7 11 6 8 12 6 8 12 6 8 12 7 8 13 7 8 13 7 8 13 1 18 19 1 18 19 1 18 19 4 9 14 4 9 14 4 9 14 5 9 15 5 9 15 5 9 15 3 9 14 3 9 14 3 9 14 5 9 16 5 9 16 5 9 16 3 9 15 3 9 15 3 9 15 4 9 16 4 9 16 4 9 16 7 8 17 7 8 17 7 8 17 6 8 17 6 8 17 6 8 17 6 7 17 6 7 17 6 7 63.7448 -173.5562 -58.9061 -63.6603 59.0387 173.6888 -0.0826 89.9969 -135.1708 -89.7777 0.3018 135.1341 134.5905 -135.33 -0.4977 0.0826 -89.9828 135.1738 89.7796 -0.2858 -135.1292 -134.5301 135.4046 0.5612 -0.3022 89.814 -135.2493 -89.83 0.2861 135.2229 134.8746 -135.0093 -0.0725 -59.451 178.7488 62.3107 59.8621 -61.9382 -178.3763 -179.7432 58.4565 -57.9816 0.0831 90.0617 -134.9266 -89.8926 0.086 135.0977 135.1821 -134.8393 0.1724 -0.3035 -90.2397 134.9137 89.8502 -0.086 -134.9326 -135.1856 134.8782 0.0316 -0.0831 -90.0546 134.9247 89.8822 -0.0894 -135.11 -135.185 134.8435 -0.1772 0.2874 90.2311 -134.9223 -89.8543 0.0894 134.936 135.1772 -134.8791 -0.0324 0.3036 90.2237 -134.8523 -89.7574 0.1626 135.0866 134.778 -135.3019 -0.3779 -0.2875 -90.2201 134.8472 89.77 -0.1626 -135.0954 -134.7586 135.3088 0.3761 -0.086 -90.0889 134.9222 90.0922 0.0894 -134.8996 -134.9914 135.0058 0.0168 0.0859 90.1088 -134.9472 -90.1853 -0.1625 134.7815 134.8806 -135.0965 -0.1526 -0.0893 -90.1176 134.9316 90.1908 0.1625 -134.7884 -134.8683 135.1035 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 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0.10072 -0.47101 0.12669 0.13032 0.07138 0.81517 0.06228 0.19226 -0.13976 0.79101 -0.09436 -0.81570 -0.34823 0.10585 0.44430 0.14478 0.08194 0.00182 0.14921 -0.27311 -0.05060 0.12139 0.15744 -0.54447 0.32192 -0.11411 0.24759 -0.02537 0.01693 0.03227 0.15072 -0.30176 0.13876 -0.14798 -0.13853 0.06819 0.02480 -0.33329 0.74167 -0.14439 -0.04163 -0.01276 0.09855 0.30982 -0.28670 -1.25330 1.11545 -0.48309 0.21356 1.68555 -1.27351 -0.35039 0.14278 0.01540 0.40019 0.38628 -0.13362 -0.07332 -0.27092 -0.30082 -0.07797 -0.02027 -0.44398 0.22853 0.04584 -0.03044 0.28559 -0.11896 -0.15112 -0.00278 -0.00345 0.00761 0.00717 -0.00829 -0.02684 0.00392 0.04869 0.00654 -0.09462 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15943 0.83096 0.85016 0.76603 1.15998 0.93994 0.95036 0.53788 0.19532 0.13163 1.17441 0.81383 0.72914 0.48179 0.88293 0.84357 0.83450 -0.06339 0.01420 -0.00041 1.17435 0.81399 0.72999 0.56439 0.85700 0.85196 0.89539 0.15744 0.10869 0.20399 1.17435 0.81399 0.72998 0.56439 0.85685 0.85048 0.89702 0.15693 0.10587 0.20733 1.17435 0.81399 0.72904 0.57150 0.84435 0.92311 0.83727 0.09576 0.27666 0.08199 1.17436 0.81405 0.73230 0.54644 0.83739 0.92336 0.83851 0.06755 0.25234 0.07613 1.17436 0.81405 0.73195 0.54810 0.85191 0.85032 0.89717 0.10187 0.09847 0.19553 1.17436 0.81405 0.73195 0.54810 0.85209 0.85176 0.89554 0.10226 0.10127 0.19231 1.17436 0.81405 0.73266 0.55820 0.91975 0.84132 0.83708 0.24483 0.08163 0.07187 1.17431 0.81420 0.72677 0.68545 0.85542 0.83951 0.94601 0.13010 0.11436 0.28859 0.52990 0.18171 0.52990 0.18170 0.52914 0.17808 0.52939 0.19094 0.52925 0.19152 0.52925 0.19154 0.52935 0.18999 0.51036 0.28018 0.51036 0.28018 0.51174 0.22441 0.51174 0.22441 -1.5928 0.5739 -0.0055 1.6931 -69.5741 -56.4479 -56.8486 1.8010 -0.0072 -0.0075 -8.6172 4.5089 4.1083 1.8010 -0.0072 -0.0075 -67.4848 0.6729 -0.1222 3.2635 4.4976 -0.0032 1.9618 0.1031 -0.0471 -0.0229 -1196.3211 -306.4233 -279.6694 3.3552 0.8174 2.4199 0.1211 0.0875 0.1924 -195.7648 -189.8184 -98.9779 0.1012 0.3388 8.4733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,9,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)/rA:21NCCCCCCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7s8;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.532925 0.000000 3.340102 1.600248 0.000000 3.345008 1.600454 2.253861 0.000000 4.060653 1.599709 2.256670 2.256778 0.000000 3.984737 2.259717 1.591184 1.591310 2.760120 0.000000 4.598817 2.257360 1.592816 2.759440 1.591071 2.252991 0.000000 4.602332 2.257333 2.759072 1.592861 1.590935 2.252835 2.252296 0.000000 5.087368 2.765204 2.250871 2.251099 2.249957 1.592816 1.592610 1.592539 0.000000 1.484117 1.519672 2.771115 2.772353 2.778649 3.606080 3.608798 3.609675 4.284855 0.000000 3.379725 2.408373 1.099487 3.215737 3.218291 2.399806 2.400748 3.858556 3.210925 3.131172 0.000000 3.388502 2.408639 3.215783 1.099490 3.218400 2.400000 3.858927 2.400914 3.211203 3.133170 4.051821 0.000000 4.575148 2.402352 3.216477 3.216439 1.098833 3.858943 2.401281 2.401053 3.212758 3.135071 4.051737 4.051640 0.000000 4.458853 3.218710 2.398240 2.398386 3.858301 1.098181 3.213056 3.212981 2.401312 4.398809 2.858172 2.858455 4.957125 0.000000 5.417760 3.216116 2.399543 3.857400 2.398831 3.211938 1.097962 3.212441 2.400110 4.403521 2.858774 4.956886 2.862099 4.045455 0.000000 5.423071 3.216064 3.857039 2.399375 2.398699 3.211728 3.212491 1.097969 2.400066 4.404780 4.956522 2.858685 2.861795 4.045327 4.046719 0.000000 6.152971 3.863391 3.210389 3.210489 3.208582 2.400748 2.400190 2.400024 1.098187 5.383042 4.043271 4.043397 4.045276 2.862188 2.860057 2.859862 0.000000 2.108422 2.160860 3.668006 3.074611 3.060109 4.262849 4.250742 3.751014 4.775229 1.108430 4.179717 3.205837 3.172802 5.091221 5.073973 4.308181 5.851943 0.000000 2.108291 2.160495 3.075146 3.668476 3.056519 4.263724 3.748667 4.248586 4.773815 1.108458 3.207609 4.181139 3.167596 5.093075 4.305269 5.071317 5.850418 1.775241 0.000000 1.026863 2.834854 3.125169 3.691161 4.372010 3.913311 4.557736 4.962640 5.130971 2.110912 2.846575 3.878030 4.982760 4.248291 5.277619 5.897347 6.151409 2.992194 2.438394 0.000000 1.026840 2.834364 3.683738 3.130146 4.373907 3.910758 4.959220 4.563322 5.130969 2.111001 3.865451 2.856752 4.985824 4.244256 5.892301 5.286313 6.151466 2.439487 2.992238 1.692688 0.000000 2.9363557 1.2061741 1.1748681 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3349 LenP2D= 12482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.31D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.383053897432 -403.427048581682 -0.043994684250 -403.545397214649 -0.118348632967 -403.545649169510 -0.000251954861 -403.547246123228 -0.001596953718 -403.547261440532 -0.000015317304 -403.547266273626 -0.000004833094 -403.546856922595 0.000409351031 -403.546857145517 -0.000000222922 -403.546857124590 0.000000020927 -403.546857178193 -0.000000053603 -403.546857178263 -0.000000000069 -403.546857178334 -0.000000000072 -403.546857178332 0.000000000002 -403.546857178 14 4.022814122599e+02 -2.012175408926e+03 6.693612764053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29221872. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26673459e-01 2.25780440e-01 -2.15948515e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001424278 -0.006821106 0.000094313 0.007329544 -0.005575934 0.000036433 -0.001780201 -0.000505178 -0.002813324 -0.001805289 -0.000442767 0.002730401 -0.002682152 0.003754869 -0.000051426 -0.000201001 -0.001086152 0.000024799 0.000320041 -0.000054470 -0.000945149 0.000301651 -0.000038539 0.001050898 0.002449943 -0.000783557 0.000024979 0.012904027 -0.009991366 0.000108492 0.009112840 0.008241783 0.016856993 0.009057207 0.007783886 -0.017105534 0.002718259 -0.019970690 0.000264953 -0.001905921 0.019634516 -0.000261622 -0.008456849 -0.007080277 0.016014035 -0.008504893 -0.007507622 -0.015791317 -0.019158442 0.004602953 -0.000032064 -0.000636255 0.002670879 0.002875736 -0.000653587 0.002593067 -0.002945898 0.001520853 0.005466647 0.013387616 0.001494503 0.005109060 -0.013523312 0.019970690 0.007682012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.554862575837 -403.554964388253 -0.000101812416 -403.554962663384 0.000001724869 -403.554982033201 -0.000019369817 -403.554581895450 0.000400137752 -403.554582046017 -0.000000150568 -403.554582107559 -0.000000061541 -403.554582174877 -0.000000067319 -403.554582175533 -0.000000000656 -403.554582175592 -0.000000000059 -403.554582175602 -0.000000000010 -403.554582176 11 4.015701944086e+02 -1.996458009760e+03 6.620180303183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29220628. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -13.968325 -9.915522 -9.902111 -9.899284 -9.899142 -9.899126 -9.898973 -9.897114 -9.897099 -9.896745 -0.862085 -0.791184 -0.663630 -0.653238 -0.653128 -0.591154 -0.499964 -0.498856 -0.486784 -0.464999 -0.441466 -0.409691 -0.395148 -0.386885 -0.378605 -0.378087 -0.376640 -0.356016 -0.324819 -0.237877 -0.237543 -0.231552 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0.11824 -0.01068 -0.00092 -0.02498 -0.01595 0.01042 -0.02533 -0.05177 0.24958 -0.11650 0.05103 -0.82177 0.00693 0.91160 -0.08953 0.11895 -0.42833 0.12721 0.20173 0.08191 0.88733 -0.02940 0.03431 -0.30014 0.84354 -0.03841 -0.73843 -0.28138 0.33647 0.27710 -0.00989 0.12022 -0.06304 0.14348 -0.25121 -0.01139 -0.01937 0.05985 -0.47581 0.33557 0.02293 0.21433 -0.08084 0.00288 0.04446 0.08368 -0.33024 0.13952 -0.13087 -0.04415 0.10534 0.08454 -0.28610 0.66897 -0.08219 -0.01960 -0.00132 -0.08692 -0.03729 0.21324 0.99135 -1.44231 -0.45835 0.32317 -1.25272 1.45820 -0.38182 -0.00590 -0.25388 -0.22196 0.37282 0.14273 -0.19251 0.02805 -0.31382 -0.08675 0.01289 0.37306 0.15184 0.18647 0.02110 0.30723 -0.23544 -0.12473 -0.00434 0.00030 0.00813 0.00312 -0.00838 0.03084 0.00418 0.04626 0.00692 -0.07924 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15935 0.83114 0.83878 0.75019 1.16605 0.95222 0.94515 0.54369 0.22152 0.14219 1.17450 0.81384 0.72933 0.51026 0.87143 0.83034 0.82176 -0.06469 0.01241 0.00906 1.17444 0.81400 0.72867 0.58686 0.84486 0.83973 0.88003 0.15912 0.11048 0.19800 1.17444 0.81400 0.72868 0.58702 0.84458 0.83822 0.88170 0.15812 0.10777 0.20148 1.17443 0.81400 0.72769 0.59336 0.83289 0.90694 0.82646 0.09998 0.26567 0.08465 1.17444 0.81406 0.73147 0.56432 0.82649 0.90728 0.82895 0.07237 0.24095 0.08169 1.17444 0.81406 0.73115 0.56601 0.84063 0.83901 0.88303 0.10440 0.10175 0.19004 1.17444 0.81406 0.73115 0.56596 0.84090 0.84043 0.88139 0.10494 0.10437 0.18683 1.17445 0.81406 0.73170 0.57739 0.90419 0.83054 0.82626 0.23657 0.08611 0.07661 1.17432 0.81421 0.72814 0.68035 0.84862 0.83638 0.95035 0.12653 0.11611 0.27805 0.51693 0.21920 0.51692 0.21914 0.51661 0.21360 0.51715 0.22395 0.51714 0.22335 0.51714 0.22336 0.51715 0.22231 0.51302 0.27585 0.51301 0.27598 0.50323 0.22647 0.50323 0.22656 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.550276 0.291749 -0.336184 -0.335993 -0.326078 -0.242030 -0.244507 -0.244460 -0.257863 -0.553062 0.263871 0.263942 0.269790 0.258901 0.259508 0.259499 0.260534 0.211131 0.211017 0.270301 0.270212 0.00000 -4.61907737e-01 2.34031011e-01 -1.79649405e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1741 0.5948 -0.0046 1.3162 -68.0061 -56.7611 -56.9226 2.1747 -0.0097 -0.0038 -7.4428 3.8022 3.6406 2.1747 -0.0097 -0.0038 -57.9661 0.9152 -0.0900 4.4144 6.7307 -0.0301 3.6112 0.3522 -0.0361 -0.0145 -1199.5664 -314.3716 -288.1330 11.1469 0.4664 1.0450 0.0473 -0.1081 0.1619 -200.4749 -192.8117 -101.8546 0.1400 0.3388 9.7239 0 -403.5545822 6.989E-9 2.251E-4 -5.5335428,2.8268345,2.7067083,1.6168715,-0.0072314,-0.002789 C01 [X(C9H11N1)] -0.4619077 0.234031 -0.0017965 @ -0.000838272 -0.000172583 -0.000004016 -0.000526446 0.000081439 -0.000008331 0.000083763 -0.000005170 0.000134568 0.000068762 -0.000015179 -0.000137685 0.000206825 -0.000119703 0.000014194 0.000054529 0.000021832 0.000003181 0.000018798 0.000003762 -0.000011876 0.000020772 -0.000003073 0.000022073 -0.000127991 0.000083074 -0.000000370 0.000459071 0.001004067 -0.000007309 -0.000131440 -0.000140075 -0.000257835 -0.000142428 -0.000143700 0.000254960 -0.000098014 0.000278369 0.000003698 0.000003966 -0.000261307 0.000001000 0.000118869 0.000079883 -0.000207085 0.000109270 0.000074604 0.000219468 0.000261425 -0.000083951 0.000007824 0.000067826 -0.000227583 0.000000646 0.000071569 -0.000226793 -0.000006382 0.000160352 -0.000113904 -0.000189119 0.000158795 -0.000114008 0.000168397 122.10300000000001 AuxInfo=1/0/N:10,9,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)/rA:21NCCCCCCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7s8;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276346 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,9,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)/rA:21NCCCCCCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7s8;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14558.inp" -scrdir="/scratch/" chk=000276346-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 000276346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.001001 0.000224 0.012428 0.003378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.399271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.3151768493 122 284 122 36 36 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 21 21 21 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)/rA:21NCCCCCCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7s8;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.532925 0.000000 3.340102 1.600247 0.000000 3.345008 1.600454 2.253861 0.000000 4.060654 1.599710 2.256669 2.256779 0.000000 3.984737 2.259717 1.591184 1.591311 2.760120 0.000000 4.598818 2.257360 1.592816 2.759441 1.591072 2.252991 0.000000 4.602332 2.257334 2.759073 1.592861 1.590936 2.252835 2.252297 0.000000 5.087368 2.765205 2.250871 2.251100 2.249957 1.592815 1.592610 1.592540 0.000000 1.484118 1.519672 2.771115 2.772353 2.778650 3.606081 3.608798 3.609676 4.284856 0.000000 3.379725 2.408373 1.099487 3.215737 3.218291 2.399806 2.400748 3.858557 3.210926 3.131172 0.000000 3.388502 2.408640 3.215784 1.099489 3.218400 2.400001 3.858928 2.400914 3.211203 3.133171 4.051821 0.000000 4.575148 2.402353 3.216477 3.216439 1.098832 3.858943 2.401282 2.401053 3.212758 3.135071 4.051737 4.051640 0.000000 4.458853 3.218709 2.398239 2.398386 3.858300 1.098181 3.213055 3.212980 2.401312 4.398808 2.858172 2.858456 4.957124 0.000000 5.417760 3.216116 2.399542 3.857400 2.398830 3.211937 1.097961 3.212441 2.400110 4.403520 2.858774 4.956886 2.862099 4.045454 0.000000 5.423071 3.216063 3.857038 2.399375 2.398698 3.211728 3.212491 1.097968 2.400067 4.404779 4.956522 2.858684 2.861794 4.045327 4.046719 0.000000 6.152971 3.863390 3.210389 3.210489 3.208582 2.400747 2.400189 2.400024 1.098186 5.383041 4.043271 4.043397 4.045275 2.862187 2.860057 2.859862 0.000000 2.108422 2.160860 3.668006 3.074611 3.060109 4.262849 4.250743 3.751014 4.775229 1.108430 4.179717 3.205837 3.172802 5.091220 5.073972 4.308180 5.851942 0.000000 2.108291 2.160495 3.075145 3.668476 3.056519 4.263723 3.748668 4.248586 4.773815 1.108458 3.207609 4.181139 3.167596 5.093074 4.305268 5.071316 5.850418 1.775240 0.000000 1.026864 2.834853 3.125169 3.691161 4.372010 3.913312 4.557736 4.962640 5.130971 2.110912 2.846575 3.878031 4.982760 4.248291 5.277618 5.897347 6.151409 2.992194 2.438394 0.000000 1.026840 2.834364 3.683738 3.130146 4.373907 3.910759 4.959221 4.563322 5.130969 2.111001 3.865451 2.856752 4.985823 4.244256 5.892300 5.286313 6.151465 2.439487 2.992238 1.692688 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:10,9,6,7,8,3,4,5,2,1/E:(3,4,5)(6,7,8)/rA:21NCCCCCCCCCHHHHHHHHHHH/rB:;s2;s2;s2;s3s4;s3s5;s4s5;s6s7s8;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9363554 1.2061739 1.1748681 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= 3403 NPrTT= 17263 LenC2= 3349 LenP2D= 12482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.31D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.401340621998 -403.440097112599 -0.038756490602 -403.553011442006 -0.112914329407 -403.553219550060 -0.000208108054 -403.554805387962 -0.001585837901 -403.554821772307 -0.000016384346 -403.554826826186 -0.000005053878 -403.554563156886 0.000263669300 -403.554563274375 -0.000000117489 -403.554563276652 -0.000000002278 -403.554563315280 -0.000000038628 -403.554563315439 -0.000000000159 -403.554563315495 -0.000000000056 -403.554563315499 -0.000000000004 -403.554563315 14 4.015702832766e+02 -1.996458096611e+03 6.620180731698e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29220832. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29222213. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.69D-15 1.52D-09 XBig12= 8.96D+01 2.56D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 1.06D+01 5.71D-01. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 3.42D-02 2.84D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 5.62D-06 3.23D-04. 35 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 1.17D-09 5.77D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 5.87D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.513 -1.163 82.957 0.001 -0.003 81.763 146.207 -3.532 141.147 0.003 -0.004 141.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT658.100S 2018-03-26T10:29:07.000+02:00 -13.96832 -9.91552 -9.90211 -9.89928 -9.89914 -9.89912 -9.89897 -9.89711 -9.89710 -9.89674 -0.86208 -0.79118 -0.66363 -0.65324 -0.65313 -0.59115 -0.49996 -0.49886 -0.48678 -0.46500 -0.44147 -0.40969 -0.39515 -0.38688 -0.37860 -0.37809 -0.37664 -0.35602 -0.32482 -0.23788 -0.23754 -0.23155 -0.23151 -0.22561 -0.22339 -0.16944 0.01997 0.02353 0.02870 0.07429 0.09396 0.11121 0.12895 0.13036 0.13144 0.13587 0.13629 0.14502 0.15417 0.16266 0.18388 0.18756 0.19585 0.20181 0.21002 0.23477 0.24223 0.24838 0.27132 0.27619 0.28306 0.28468 0.28843 0.29332 0.29686 0.31779 0.32942 0.33873 0.34411 0.38620 0.38779 0.40103 0.42787 0.44908 0.45493 0.48134 0.48287 0.48857 0.49101 0.50843 0.51308 0.52835 0.54498 0.56509 0.57011 0.65232 0.66072 0.66983 0.68027 0.69404 0.72985 0.93007 0.97449 0.98635 1.01620 1.04973 1.05137 1.05202 1.07025 1.07546 1.09855 1.10539 1.16721 1.19985 1.20289 1.21656 1.27583 1.29991 1.31740 1.32369 1.43242 1.59542 22.52732 22.57116 22.59709 22.60090 22.60840 22.62751 22.63191 22.67696 22.72830 31.47680 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 N C C C C C C C C C H H H H H H H H H H H -0.550307 0.291808 -0.336208 -0.335998 -0.326074 -0.242029 -0.244490 -0.244471 -0.257876 -0.553044 0.263872 0.263935 0.269783 0.258897 0.259500 0.259507 0.260538 0.211127 0.211015 0.270302 0.270213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.009793 0.291808 -0.072336 -0.072063 -0.056291 0.016868 0.015010 0.015037 0.002662 -0.130901 0.00000 -4.56892602e-01 -2.43656790e-01 -2.84063207e-04 9.55132483e+01 -1.16312671e+00 8.29567933e+01 8.79939748e-04 -2.97262176e-03 8.17628347e+01 -32.0477 -8.9894 -0.0009 -0.0007 -0.0004 22.2201 90.1453 129.6343 209.7212 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 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