Gaussian 09 GINC-KIMIK2033 CBGUSER 000062764 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.22149999999988 0 1 AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4895.inp" -scrdir="/scratch/" chk=000062764.chk nprocshared=4 mem=7GB #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 000062764 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 13 16 3 6 7 4 5 13 8 17 18 9 19 20 11 21 22 12 23 24 10 25 26 10 27 28 29 30 12 31 32 33 34 14 15 35 16 36 37 1.7084 1.7123 1.4553 1.4627 1.4626 1.5556 1.5556 1.5418 1.5313 1.0955 1.1005 1.5314 1.1002 1.096 1.5216 1.0861 1.0939 1.5216 1.0944 1.0914 1.5225 1.0963 1.0962 1.5223 1.0962 1.0965 1.097 1.0957 1.5256 1.0951 1.0967 1.0965 1.0949 1.3724 1.4249 1.0819 1.3775 1.0822 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 3 3 6 2 2 2 4 4 5 3 3 3 8 8 17 3 3 3 9 9 19 2 2 2 11 11 21 2 2 2 12 12 23 4 4 4 10 10 25 5 5 5 10 10 27 8 8 8 9 9 29 6 6 6 12 12 31 7 7 7 11 11 33 1 1 3 13 13 15 14 14 16 1 1 15 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 6 7 7 4 5 13 5 13 13 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 3 14 14 15 35 35 16 36 36 15 37 37 91.5629 112.4454 112.4491 105.0496 106.8056 108.8577 109.4569 108.0247 113.6507 109.9067 114.0398 113.8406 108.2169 108.1257 107.3817 104.6351 114.0325 108.4294 113.0783 107.5873 108.3421 104.8361 102.9656 116.8776 113.7299 103.7161 109.3838 109.2747 102.9178 113.0824 115.9745 109.4682 106.3098 108.6007 111.4228 110.3074 109.2861 109.8806 109.2367 106.5795 111.9264 109.2756 110.0056 109.287 109.6672 106.5277 111.4535 109.4574 109.7577 109.4282 109.7648 106.8681 105.1672 111.9049 110.794 111.6243 109.6438 107.7207 105.156 110.8511 111.7001 109.7208 111.6394 107.7901 119.2378 112.5555 128.2068 111.7774 124.9434 123.279 112.0633 124.5816 123.3551 112.0409 120.3401 127.6189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 2 2 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 1 1 3 3 13 13 35 35 14 14 36 36 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 16 16 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 14 15 37 4 5 13 4 5 13 11 21 22 11 21 22 12 23 24 12 23 24 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 14 1 14 1 14 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 7 33 34 7 33 34 7 33 34 15 35 15 35 16 36 16 36 1 37 1 37 -179.9731 -0.0118 0.0056 -179.9963 63.4361 179.8417 -60.0089 -178.2271 -61.8214 58.3279 164.7406 51.8188 -77.0144 42.1313 -70.7906 160.3762 -164.8713 77.1308 -49.2617 -42.2643 -160.2622 73.3453 64.574 -60.1443 -176.0085 -52.3844 -177.1027 67.0331 -174.6199 60.6619 -55.2023 -63.9056 176.2722 60.464 51.7165 -68.1057 176.086 176.2236 56.4014 -59.4069 89.2607 -90.6938 -30.0449 150.0005 -151.2336 28.8119 55.3782 -66.9456 176.1927 -176.9087 60.7675 -56.0942 -64.5103 173.1659 56.3042 -54.3169 -175.5134 67.8679 65.9783 -55.2181 -171.8369 178.8132 57.6167 -59.002 -24.8721 -146.2399 93.5207 97.3854 -23.9824 -144.2218 -146.1222 92.51 -27.7294 25.2276 -93.2794 146.4919 145.7386 27.2316 -92.9972 -97.1364 144.3566 24.1279 -54.5658 66.6233 -176.3832 68.0035 -170.8074 -53.8139 -175.4093 -54.2202 62.7734 54.1943 -67.0118 176.0076 175.3842 54.1781 -62.8025 -68.1837 170.6102 53.6296 -0.218 119.0463 -121.522 121.3328 -119.4028 0.0289 -119.3821 -0.1178 119.3139 0.0148 179.8423 179.9719 -0.2006 -0.0106 179.9676 -179.8415 0.1367 0.0017 -179.9962 -179.9767 0.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 10153 NPrTT= 49853 LenC2= 9596 LenP2D= 31684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.75D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00377 0.00544 0.00598 0.00683 0.00895 0.00945 0.01211 0.01769 0.01885 0.01953 0.02084 0.02106 0.02130 0.02205 0.02610 0.03131 0.03324 0.03896 0.03929 0.04296 0.04556 0.04738 0.04811 0.05016 0.05041 0.05158 0.05202 0.05523 0.05621 0.05890 0.06097 0.06120 0.06253 0.06272 0.06992 0.07172 0.07307 0.07848 0.08069 0.08084 0.08140 0.08170 0.08268 0.08335 0.08408 0.08617 0.09188 0.09469 0.09907 0.11528 0.12021 0.12200 0.13796 0.15102 0.15715 0.15909 0.16013 0.16694 0.18646 0.20476 0.20729 0.22064 0.22101 0.22504 0.25130 0.25285 0.26540 0.26912 0.27911 0.28061 0.28528 0.29367 0.29547 0.29761 0.30060 0.30998 0.32903 0.33648 0.33829 0.33922 0.34035 0.34066 0.34080 0.34096 0.34104 0.34132 0.34179 0.34197 0.34235 0.34243 0.34289 0.34336 0.34396 0.34618 0.34879 0.35133 0.35431 0.35749 0.35794 0.35883 0.39705 0.42881 0.46752 0.49574 RFO step: Lambda=-2.20095795D-07. 1 2 3 0.00138953 0.00000138 0.00000000 0.00000126 0.00000065 0.00000065 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 3.45404 3.39034 2.84610 2.81260 2.81047 2.94939 2.95573 2.89708 2.91890 2.09160 2.09367 2.91963 2.09346 2.08921 2.93163 2.10910 2.08619 2.93146 2.08664 2.10975 2.92261 2.09127 2.09325 2.92189 2.09364 2.09130 2.09850 2.09238 2.95806 2.08632 2.08561 2.08547 2.08641 2.62905 2.72738 2.06515 2.61569 2.06550 2.05722 1.58742 2.06809 2.05443 1.84382 1.90585 1.89852 1.94857 1.87043 1.93247 1.90605 1.96541 1.92748 1.87384 1.92405 1.91292 1.85622 1.96006 1.87447 1.93167 1.91662 1.91756 1.86031 1.80889 1.96046 1.93582 1.92333 1.95546 1.88081 1.81202 1.93542 1.95451 1.95442 1.92655 1.88176 1.93971 1.90864 1.91019 1.90347 1.92473 1.87592 1.94293 1.90899 1.90442 1.92492 1.90417 1.87711 1.93350 1.90696 1.92416 1.90767 1.92407 1.86612 1.83337 1.93825 1.92796 1.96166 1.92459 1.87867 1.83344 1.92883 1.93832 1.92455 1.96100 1.87840 2.11478 1.90611 2.25883 2.00659 2.13796 2.13846 1.98084 2.15459 2.14774 1.94380 2.08014 2.25921 -3.06237 -0.00212 -0.00073 -3.13426 0.95337 2.98924 -1.18938 -3.07536 -1.03949 1.06508 3.05185 0.97612 -1.12985 0.70367 -1.37206 2.80515 -3.05307 1.12823 -0.97461 -0.69753 -2.79942 1.38093 1.05483 -1.10446 -3.12123 -0.99881 3.12508 1.10832 -3.07602 1.04788 -0.96889 -1.06148 3.11283 1.08861 0.99695 -1.11193 -3.13615 3.09112 0.98224 -1.04198 1.50791 -1.53420 -0.61956 2.62151 -2.67512 0.56596 1.00215 -1.10026 3.13221 -3.11985 1.06093 -0.98978 -1.08243 3.09834 1.04763 -1.00294 -3.13455 1.09962 1.08149 -1.05012 -3.09913 3.12226 0.99065 -1.05836 -0.42348 -2.54839 1.65165 1.67763 -0.44728 -2.53043 -2.51159 1.64668 -0.43646 0.40700 -1.66856 2.53120 2.49600 0.42043 -1.66299 -1.69051 2.51711 0.43368 -0.94828 1.15435 -3.08286 1.15719 -3.02337 -0.97740 -3.06987 -0.96724 1.07873 0.95150 -1.15071 3.08614 3.07386 0.97166 -1.07468 -1.15121 3.02977 0.98343 0.01039 2.08883 -2.09895 2.11996 -2.08479 0.01063 -2.06699 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0.00222 0.00233 0.00247 0.00239 0.00094 0.00090 0.00054 0.00050 0.00023 -0.00038 0.00027 -0.00034 -0.00132 -0.00034 -0.00071 0.00027 3.45418 3.39010 2.84559 2.81227 2.81034 2.94944 2.95597 2.89740 2.91898 2.09166 2.09357 2.91966 2.09339 2.08923 2.93162 2.10924 2.08622 2.93168 2.08668 2.10982 2.92255 2.09127 2.09328 2.92184 2.09366 2.09127 2.09853 2.09236 2.95779 2.08634 2.08559 2.08546 2.08642 2.62895 2.72742 2.06512 2.61564 2.06548 2.05723 1.58744 2.06866 2.05460 1.84412 1.90624 1.89869 1.94858 1.87049 1.93204 1.90586 1.96551 1.92759 1.87375 1.92404 1.91283 1.85619 1.96012 1.87446 1.93168 1.91651 1.91754 1.86038 1.80887 1.96077 1.93579 1.92326 1.95533 1.88076 1.81229 1.93522 1.95463 1.95429 1.92659 1.88168 1.93976 1.90871 1.91018 1.90351 1.92461 1.87588 1.94294 1.90906 1.90445 1.92482 1.90417 1.87712 1.93356 1.90703 1.92406 1.90766 1.92405 1.86613 1.83334 1.93833 1.92780 1.96171 1.92445 1.87886 1.83359 1.92893 1.93826 1.92443 1.96084 1.87849 2.11463 1.90602 2.25904 2.00664 2.13800 2.13837 1.98080 2.15454 2.14783 1.94386 2.08039 2.25891 -3.06342 -0.00351 0.00081 -3.13357 0.95169 2.98795 -1.19079 -3.07571 -1.03945 1.06500 3.05285 0.97705 -1.12904 0.70356 -1.37224 2.80486 -3.05294 1.12846 -0.97422 -0.69609 -2.79787 1.38263 1.05564 -1.10380 -3.12053 -0.99844 3.12530 1.10857 -3.07522 1.04853 -0.96820 -1.06234 3.11207 1.08777 0.99667 -1.11210 -3.13640 3.09025 0.98148 -1.04282 1.50618 -1.53549 -0.62149 2.62002 -2.67675 0.56476 1.00192 -1.10062 3.13186 -3.11986 1.06078 -0.98992 -1.08254 3.09810 1.04740 -1.00285 -3.13438 1.09973 1.08153 -1.05000 -3.09908 3.12230 0.99077 -1.05831 -0.42468 -2.54968 1.65018 1.67675 -0.44824 -2.53157 -2.51267 1.64552 -0.43781 0.40483 -1.67073 2.52890 2.49367 0.41811 -1.66544 -1.69300 2.51463 0.43107 -0.94827 1.15442 -3.08280 1.15734 -3.02316 -0.97719 -3.06980 -0.96712 1.07885 0.95157 -1.15074 3.08611 3.07396 0.97164 -1.07469 -1.15117 3.02970 0.98337 0.01244 2.09102 -2.09684 2.12212 -2.08249 0.01284 -2.06467 0.01391 2.10924 0.00542 3.12724 3.05649 -0.10487 -0.00505 3.13200 -3.12687 0.01018 0.00206 3.13551 -3.13500 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000018 0.006684 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.051725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 13 16 3 6 7 4 5 13 8 17 18 9 19 20 11 21 22 12 23 24 10 25 26 10 27 28 29 30 12 31 32 33 34 14 15 35 16 36 37 1.8278 1.7941 1.5061 1.4884 1.4872 1.5607 1.5641 1.5331 1.5446 1.1068 1.1079 1.545 1.1078 1.1056 1.5514 1.1161 1.104 1.5513 1.1042 1.1164 1.5466 1.1067 1.1077 1.5462 1.1079 1.1067 1.1105 1.1072 1.5653 1.104 1.1037 1.1036 1.1041 1.3912 1.4433 1.0928 1.3842 1.093 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 3 3 6 2 2 2 4 4 5 3 3 3 8 8 17 3 3 3 9 9 19 2 2 2 11 11 21 2 2 2 12 12 23 4 4 4 10 10 25 5 5 5 10 10 27 8 8 8 9 9 29 6 6 6 12 12 31 7 7 7 11 11 33 1 1 3 13 13 15 14 14 16 1 1 15 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 6 7 7 4 5 13 5 13 13 8 17 18 17 18 18 9 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 3 14 14 15 35 35 16 36 36 15 37 37 90.9525 118.4926 117.71 105.6428 109.1973 108.777 111.645 107.1675 110.7224 109.2087 112.6096 110.4366 107.3632 110.2399 109.6025 106.3536 112.3031 107.3994 110.6764 109.8143 109.8681 106.5881 103.6417 112.3259 110.9145 110.1986 112.0395 107.7626 103.8213 110.8914 111.9854 111.9802 110.3832 107.8171 111.137 109.357 109.4456 109.0607 110.2791 107.4824 111.3219 109.3769 109.1153 110.2897 109.1009 107.5505 110.7815 109.261 110.2463 109.3015 110.2413 106.9207 105.0442 111.0534 110.464 112.3949 110.2712 107.6398 105.0484 110.5139 111.0577 110.2684 112.3568 107.6246 121.1681 109.2119 129.4215 114.9692 122.4961 122.5245 113.494 123.4489 123.0567 111.3716 119.1832 129.4432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 16 16 13 13 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 2 2 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 1 1 3 3 13 13 35 35 14 14 36 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 13 13 16 16 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 14 15 37 4 5 13 4 5 13 11 21 22 11 21 22 12 23 24 12 23 24 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 1 14 1 14 1 14 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 7 33 34 7 33 34 7 33 34 15 35 15 35 16 36 16 36 1 37 1 -175.4611 -0.1214 -0.0421 -179.5798 54.624 171.2709 -68.1462 -176.205 -59.5581 61.0247 174.8584 55.9275 -64.7358 40.3176 -78.6133 160.7234 -174.928 64.6428 -55.8411 -39.9657 -160.3948 79.1213 60.437 -63.2811 -178.8332 -57.2277 179.0542 63.502 -176.2431 60.0388 -55.5133 -60.8182 178.3518 62.3728 57.1209 -63.7092 -179.6881 177.1081 56.2781 -59.7009 86.3969 -87.9032 -35.4983 150.2016 -153.273 32.427 57.4188 -63.0404 179.4625 -178.7541 60.7867 -56.7104 -62.0188 177.5221 60.025 -57.4641 -179.5964 63.0037 61.9649 -60.1674 -177.5673 178.8924 56.7601 -60.6398 -24.2638 -146.0122 94.6324 96.121 -25.6274 -144.9828 -143.9036 94.348 -25.0074 23.3195 -95.6014 145.0269 143.01 24.0891 -95.2826 -96.8591 144.22 24.8483 -54.3322 66.1393 -176.6351 66.3018 -173.2266 -56.001 -175.8903 -55.4188 61.8068 54.5167 -65.9308 176.8225 176.1194 55.6719 -61.5748 -65.9596 173.593 56.3463 0.5955 119.681 -120.2607 121.465 -119.4494 0.6089 -118.4301 0.6555 120.7137 0.2567 179.1262 175.0934 -6.0371 -0.3025 179.472 -179.1717 0.6028 0.1938 179.6712 -179.5816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.22149999999988 AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498236 0.000000 2.805100 1.455342 0.000000 3.094617 2.418058 1.555592 0.000000 4.077820 2.449814 1.555645 2.517438 0.000000 3.215446 1.462676 2.425474 2.883351 3.782641 0.000000 4.135980 1.462554 2.425425 3.760048 2.906634 2.321512 0.000000 4.612537 2.997451 2.589528 1.531331 2.949306 3.624001 4.337304 0.000000 5.321436 3.029725 2.589486 2.942737 1.531354 4.380050 3.631389 2.516109 0.000000 5.448998 3.595741 3.023821 2.523092 2.530524 4.639461 4.622899 1.522477 1.522327 0.000000 4.506006 2.335282 3.664006 4.302228 4.757644 1.521641 2.420011 4.774915 5.198628 5.656231 0.000000 4.976563 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36 H 1S 2S 37 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.652285 0.000000 2.931156 1.506094 0.000000 3.169914 2.500027 1.560748 0.000000 4.209036 2.496249 1.564104 2.514648 0.000000 3.576664 1.488363 2.573372 3.016681 3.889659 0.000000 4.402571 1.487234 2.561892 3.889453 3.040855 2.370824 0.000000 4.686707 3.012722 2.583679 1.544615 2.967206 3.564613 4.378420 0.000000 5.450783 3.005553 2.582179 2.961518 1.545004 4.333894 3.631887 2.545491 0.000000 5.583961 3.604178 3.036612 2.549625 2.552447 4.593400 4.655144 1.546578 1.546196 0.000000 4.964901 2.389781 3.823464 4.430472 4.851374 1.551350 2.473381 4.665348 5.068299 5.514605 0.000000 5.381820 2.391774 3.819995 4.861689 4.436400 2.473380 1.551263 5.107904 4.696314 5.555360 1.565336 0.000000 1.827801 2.514350 1.533071 2.545492 2.524793 3.176663 3.095362 3.929840 3.914184 4.420783 4.454107 4.414276 0.000000 2.636274 3.440610 2.644742 3.850002 3.041127 4.220417 3.457894 5.148437 4.565995 5.365537 5.250279 4.864940 1.391234 0.000000 2.635258 4.600225 3.879015 4.865355 4.450053 5.055901 4.582346 6.298903 5.978764 6.666187 6.077498 5.819167 2.390348 1.443266 0.000000 1.794092 4.783789 4.081454 4.711881 5.018697 4.879369 5.064068 6.236214 6.472877 6.888607 6.036594 6.130825 2.582372 2.364679 1.384161 0.000000 2.781455 2.781694 2.206212 1.106827 3.494455 2.716965 4.207798 2.189474 3.987119 3.511554 4.216255 4.960711 2.800862 4.189192 4.965740 4.520477 0.000000 3.219865 3.441602 2.166908 1.107920 2.734629 4.034192 4.707910 2.182106 3.328193 2.806804 5.486212 5.832174 2.716755 3.870652 4.775953 4.614286 1.772880 0.000000 4.236581 3.439408 2.170244 2.737838 1.107814 4.716288 4.042598 3.336484 2.185096 2.813127 5.828033 5.486299 2.696858 3.075027 4.354795 4.922376 3.744857 2.489259 0.000000 4.595508 2.772230 2.211295 3.494476 1.105564 4.223246 2.732550 3.988960 2.184107 3.509338 4.951633 4.206279 2.775033 2.814471 4.245468 5.070967 4.369463 3.744501 1.774496 0.000000 2.853680 2.173229 2.864948 3.364607 4.323177 1.116086 2.807974 4.273591 5.069249 5.348933 2.201813 3.034753 2.894925 3.847507 4.396876 4.041548 2.868868 4.213106 5.003977 4.586527 0.000000 3.826883 2.146402 2.900896 2.738284 4.234570 1.103962 3.334193 3.059706 4.460626 4.340866 2.216018 3.384989 3.679122 4.908864 5.728005 5.381946 2.223084 3.783205 4.964358 4.800073 1.793364 0.000000 5.127186 2.145308 2.885678 4.257457 2.754894 3.333614 1.104202 4.554515 3.170493 4.455157 3.380488 2.215382 3.559376 3.718585 4.982635 5.679228 4.809837 4.970789 3.779121 2.190876 3.861780 4.174044 0.000000 3.984164 2.168290 2.843978 4.286565 3.416982 2.808174 1.116429 5.082819 4.362130 5.404393 3.043744 2.204370 2.779239 2.798535 3.726137 4.294992 4.513194 4.961636 4.240348 2.955140 2.800418 3.860146 1.794458 0.000000 5.017466 2.680296 2.847699 2.177994 3.385491 3.020679 3.992321 1.106654 2.828983 2.175879 3.864524 4.414857 4.268625 5.487644 6.652785 6.587611 2.524705 3.093464 4.029426 4.241962 3.923072 2.462935 4.248913 4.837266 0.000000 5.172904 4.012536 3.534669 2.179918 3.964624 4.316586 5.428393 1.107701 3.508796 2.192359 5.441534 6.068825 4.720729 5.991795 7.033319 6.814160 2.500336 2.512486 4.145831 5.026856 4.950773 3.592183 5.655162 6.101841 1.785553 0.000000 6.327648 4.003441 3.534417 3.960756 2.179524 5.387670 4.385763 3.509265 1.107906 2.192311 6.025649 5.469416 4.700729 5.123309 6.540550 7.184450 5.025976 4.139709 2.515995 2.493690 6.101934 5.561099 3.699466 5.058857 3.844439 4.355180 0.000000 5.762870 2.665589 2.840542 3.375332 2.175217 3.928714 3.106127 2.826579 1.106667 2.176076 4.358117 3.902873 4.247844 4.913574 6.330786 6.816473 4.236571 4.018254 3.093379 2.514173 4.807055 4.128450 2.616339 4.028947 2.660258 3.843411 1.786507 0.000000 5.703630 4.373071 3.466658 2.837782 2.839938 5.375452 5.424021 2.181316 2.181506 1.110478 6.442767 6.475474 4.615789 5.479523 6.704252 6.923138 3.829541 2.642543 2.649005 3.829148 5.990921 5.109634 5.200184 6.033916 3.089206 2.493490 2.495626 3.089936 0.000000 6.614710 4.339544 4.031300 3.510942 3.513085 5.237178 5.314821 2.191594 2.191193 1.107240 5.958336 6.011480 5.474301 6.413670 7.738554 7.963726 4.355692 3.828143 3.833616 4.351221 6.110015 4.898487 5.042481 6.182594 2.491463 2.547927 2.546257 2.493849 1.781816 0.000000 5.204520 3.303065 4.636137 5.216800 5.781785 2.203664 3.254004 5.591715 6.125580 6.545425 1.104031 2.232934 4.998744 5.716274 6.322248 6.153016 4.826869 6.234734 6.709575 5.835706 2.378443 2.801543 4.233812 3.532427 4.816880 6.289938 7.088957 5.448807 7.436801 7.015706 0.000000 5.765284 2.939180 4.356060 4.710263 5.267117 2.195893 3.212093 4.593113 5.165919 5.441207 1.103655 2.205772 5.237187 6.138625 7.053243 6.988568 4.515890 5.812752 6.268433 5.475090 3.055266 2.393301 3.921226 3.982959 3.621577 5.270832 6.109497 4.350633 6.450953 5.690030 1.781968 0.000000 6.303437 2.950344 4.361073 5.315342 4.701948 3.221220 2.196397 5.257664 4.624835 5.514057 2.205682 1.103582 5.194391 5.653119 6.726409 7.114439 5.536409 6.304080 5.802028 4.461721 3.981532 3.938936 2.390181 3.054968 4.470288 6.216992 5.285042 3.662823 6.511092 5.783852 2.959978 2.330044 0.000000 5.797532 3.300129 4.625143 5.771644 5.238844 3.245211 2.203678 6.154644 5.648595 6.595643 2.232495 1.104079 4.935175 5.155776 5.926228 6.284124 5.808273 6.693897 6.244644 4.848182 3.509158 4.229324 2.807110 2.379207 5.494564 7.115037 6.355504 4.888366 7.476827 7.084069 2.405946 2.966514 1.781775 0.000000 3.696691 3.664756 2.965576 4.328431 2.822695 4.706700 3.389308 5.418719 4.294988 5.343085 5.551678 4.873939 2.182529 1.092828 2.230097 3.386677 4.868054 4.362844 2.892928 2.244590 4.523908 5.460748 3.328290 2.794854 5.738252 6.350096 4.655444 4.633140 5.465669 6.333741 6.115043 6.394736 5.518594 5.141695 0.000000 3.691929 5.513768 4.845136 5.904251 5.219971 6.017940 5.286465 7.305034 6.756073 7.556871 6.914988 6.502554 3.414003 2.239806 1.093016 2.181989 6.051817 5.772218 5.075751 4.847994 5.352657 6.754927 5.579498 4.338786 7.660609 8.064788 7.202463 7.108904 7.558253 8.621249 7.112082 7.924144 7.390772 6.475783 2.633335 0.000000 2.511686 5.761839 5.111204 5.607202 6.093059 5.684285 6.039582 7.143850 7.534949 7.877908 6.803142 6.996282 3.642057 3.422401 2.239565 1.088631 5.284285 5.464466 5.955283 6.157442 4.743215 6.130503 6.706770 5.230774 7.493484 7.635002 8.255839 7.878203 7.877725 8.951108 6.783092 7.765196 8.020581 7.068143 4.401344 2.673052 0.000000 0.6044582 0.4102357 0.3297612 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 49853 LenC2= 9558 LenP2D= 31362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.01D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -997.483276984436 -997.563643749787 -0.080366765351 -997.898849510958 -0.335205761171 -997.902282517766 -0.003433006807 -997.924515600176 -0.022233082411 -997.924813158570 -0.000297558394 -997.924892031673 -0.000078873102 -997.924903690688 -0.000011659015 -997.924904945699 -0.000001255011 -997.924976490428 -0.000071544730 -997.924977036223 -0.000000545795 -997.924976998111 0.000000038112 -997.924977067316 -0.000000069205 -997.924977069394 -0.000000002078 -997.924977069680 -0.000000000286 -997.924977069793 -0.000000000113 -997.924977069754 0.000000000039 -997.924977070 17 9.949808274960e+02 -4.995339603015e+03 1.674372040709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32418761e-01 1.39407467e-01 -1.98996230e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000070377 -0.003676951 0.053995053 0.006832121 0.003186926 -0.002344730 -0.002769358 -0.022761590 -0.002552039 0.002821811 -0.015296841 0.000963684 0.000104675 -0.010273402 -0.000355591 -0.010871687 0.029160540 0.011306270 -0.009583512 0.023867689 -0.013178445 -0.000333929 0.003058664 0.001417110 -0.000373511 0.003899501 -0.002522893 -0.005222569 0.000094218 -0.000111742 -0.007296343 0.018697322 0.009191656 -0.004002272 0.016512307 -0.010206538 -0.054706434 -0.009038775 -0.019852261 0.007817055 -0.001394228 -0.009089651 0.007860660 -0.000385374 -0.005370197 0.037858781 -0.005605482 -0.006501304 0.006612614 0.005591192 0.002158472 0.002911612 -0.006069237 -0.001644698 0.003526204 -0.005309164 0.002734506 0.005264652 0.005134495 -0.002297516 0.012731632 -0.013943158 0.001825654 -0.002425850 -0.006703627 0.003384622 -0.003293968 -0.006217584 -0.003596975 0.011035245 -0.011344197 -0.000217729 -0.000821675 0.006974129 -0.001176670 -0.001232741 -0.003005659 0.007330017 -0.001392147 -0.003391137 -0.007195548 -0.001314325 0.007154187 0.000609814 0.001713619 -0.008295612 0.000377588 -0.007924148 -0.000195512 -0.000158836 0.003598090 0.002699309 0.004459764 -0.003192896 0.003169903 0.002916200 -0.003248443 0.002741583 -0.003025711 0.003500033 0.003170016 -0.004509399 -0.003554903 -0.001181448 -0.005017771 0.005050455 -0.000716894 -0.004354099 0.004391827 -0.000306112 0.002609933 0.054706434 0.011046144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.956266690490 -997.956310165530 -0.000043475040 -997.956308224373 0.000001941157 -997.956310881129 -0.000002656756 -997.956486368051 -0.000175486922 -997.956486366912 0.000000001139 -997.956486489031 -0.000000122119 -997.956486765133 -0.000000276103 -997.956486776862 -0.000000011728 -997.956486777373 -0.000000000512 -997.956486777416 -0.000000000043 -997.956486777409 0.000000000007 -997.956486777 12 9.936467677769e+02 -4.930878480165e+03 1.643011014933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.106375 -13.982673 -9.944145 -9.924938 -9.920482 -9.907719 -9.907539 -9.904566 -9.899680 -9.888767 -9.888541 -9.888033 -9.887393 -9.882040 -9.881266 -9.881103 -7.707959 -5.729765 -5.724975 -5.719848 -0.841899 -0.792634 -0.747210 -0.697314 -0.670757 -0.660995 -0.657644 -0.643415 -0.628171 -0.555548 -0.545626 -0.519122 -0.508694 -0.495109 -0.485419 -0.472191 -0.452234 -0.430257 -0.425333 -0.398042 -0.393487 -0.382139 -0.364579 -0.358588 -0.356687 -0.354454 -0.347035 -0.336947 -0.326463 -0.320899 -0.317707 -0.308798 -0.301573 -0.297451 -0.296597 -0.294652 -0.283198 -0.271266 -0.268534 -0.261044 -0.249564 -0.217868 -0.199923 -0.157260 -0.042705 0.009359 0.028009 0.049271 0.076813 0.092077 0.098379 0.099578 0.105159 0.108462 0.112846 0.115026 0.126795 0.130533 0.136986 0.139744 0.149892 0.156481 0.161795 0.166053 0.169326 0.174296 0.179396 0.183124 0.189642 0.191185 0.197151 0.199958 0.220474 0.224321 0.227982 0.230474 0.240868 0.244201 0.252749 0.259746 0.264732 0.268494 0.275941 0.283623 0.287696 0.289449 0.298216 0.303642 0.307367 0.310005 0.315069 0.320216 0.331810 0.334418 0.354341 0.360351 0.371473 0.376591 0.380311 0.392481 0.400300 0.404145 0.410531 0.427499 0.434167 0.440582 0.449858 0.453698 0.460643 0.464585 0.474287 0.480412 0.509921 0.510562 0.518383 0.524747 0.534438 0.552137 0.558496 0.575872 0.608069 0.619004 0.620124 0.636548 0.672990 0.682361 0.724734 0.752419 0.762129 0.776818 0.805221 0.825800 0.865991 0.889069 0.907201 0.912093 0.921132 0.927056 0.948829 0.961193 0.981073 1.002593 1.008444 1.018658 1.032950 1.037771 1.056931 1.092989 1.097911 1.118775 1.123882 1.134614 1.156303 1.158811 1.174101 1.183217 1.208568 1.214002 1.224766 1.235569 1.265895 1.286276 1.311461 1.313770 1.390387 1.410843 1.470882 1.477421 1.551595 1.580284 5.138122 5.144356 5.293577 7.475129 22.378953 22.487012 22.526191 22.552943 22.606067 22.617959 22.628565 22.639618 22.653847 22.691331 22.701127 22.708320 22.727957 22.755264 31.586956 191.738781 121.095891 22.048393 15.959981 15.954639 15.955690 15.957746 15.957937 15.956172 15.954715 15.958258 15.957801 15.956592 15.956589 15.958618 15.957775 15.957796 18.392037 17.453943 17.460219 17.469634 1.630196 1.690494 1.356923 1.432456 1.531286 1.602799 1.859241 1.465339 1.594853 1.495724 1.341797 1.443268 1.395523 1.544883 1.356122 1.303014 1.113916 1.056375 0.885332 1.113591 1.077979 1.194582 1.106574 1.267004 1.190073 1.153805 1.171754 1.279454 1.315299 1.288259 1.169409 1.449435 1.405754 1.673222 1.306353 1.331230 1.271146 1.123125 1.139588 1.363851 1.417145 1.619496 1.268915 1.706373 1.654159 1.955518 1.451791 2.100519 1.103944 1.160609 1.170275 1.247986 1.198547 1.122991 1.208694 1.098651 1.322048 1.231014 1.241388 1.172520 1.297047 0.950768 1.155057 1.280086 1.269806 1.331986 1.373848 1.247058 1.320163 1.354674 1.224634 1.536578 1.154903 1.549279 1.566332 1.469363 1.321029 1.571292 1.433750 1.352657 1.188724 1.354439 1.303508 1.467614 1.125169 1.479968 1.591473 1.466745 1.586889 1.348724 1.464939 1.600288 1.673863 1.390658 1.655580 1.845048 1.624831 1.669605 1.600437 1.413086 1.442976 2.078595 2.260837 1.662665 2.210916 2.397906 2.772281 2.382015 2.378884 2.368682 2.342130 2.442210 2.277424 2.414701 2.386437 2.181296 2.008353 2.284931 2.218668 2.091230 2.205215 2.210266 2.195932 2.486415 2.306521 2.263966 1.981661 1.877739 2.247568 2.060424 2.722077 2.189745 2.750352 2.826590 2.854170 2.912360 2.875018 2.904442 2.985341 2.968967 2.896349 3.057953 2.950955 2.945638 3.109067 2.945369 2.736553 2.789761 2.841280 2.695752 2.642559 2.699785 2.609041 2.673787 2.724897 2.738017 2.710443 2.801508 2.730190 2.697291 2.852890 3.029775 2.875801 2.835307 2.780110 2.961813 3.002462 2.974042 2.952355 4.283523 13.835502 13.887706 13.873513 29.805961 57.406017 57.408846 57.410342 57.415314 57.409690 57.407808 57.412454 57.390124 57.395986 57.370045 57.375701 57.391311 57.396903 57.386365 80.070830 495.312624 9.936467677769D+02 PT2451.300S Sat Jun 3 00:16:16 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 S N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.331123 -0.133169 0.454577 -0.524322 -0.518355 -0.393311 -0.397532 -0.410307 -0.415536 -0.399754 -0.489029 -0.486346 -0.202680 -0.310393 -0.199458 -0.557250 0.219682 0.218650 0.219413 0.207786 0.220851 0.222290 0.218291 0.233063 0.225272 0.192228 0.190705 0.222662 0.193999 0.202876 0.215374 0.229447 0.229346 0.214351 0.262590 0.247046 0.265818 0.00000 -9.90772 -9.90754 -9.90457 -9.89968 -9.88877 -9.88854 -9.88803 -9.88739 -9.88204 -9.88127 -9.88110 -7.70796 -5.72977 -5.72497 -5.71985 -0.84190 -0.79263 -0.74721 -0.69731 -0.67076 -0.66100 -0.65764 -0.64341 -0.62817 -0.55555 -0.54563 -0.51912 -0.50869 -0.49511 -0.48542 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-0.10164 0.01849 -0.02957 -0.03551 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74106 1.22732 0.97820 1.00688 1.08826 0.86832 1.79113 1.80576 1.79848 0.21130 0.20977 0.21028 0.61384 0.79185 0.70729 0.34263 0.84538 0.55614 1.15944 0.83078 0.82475 0.82530 1.21206 0.89098 0.89293 0.42393 0.08586 0.04686 1.17442 0.81381 0.72565 0.57489 0.85205 0.78407 0.90380 -0.12212 -0.13133 -0.02802 1.17429 0.81413 0.72026 0.67156 0.87390 0.90805 0.87932 0.08632 0.24149 0.13771 1.17429 0.81412 0.72145 0.66132 0.87195 0.90665 0.88049 0.08798 0.24032 0.14315 1.17433 0.81417 0.73116 0.63955 0.93383 0.84191 0.85326 0.20577 0.06833 0.11427 1.17433 0.81416 0.73106 0.64093 0.92830 0.84599 0.85588 0.19681 0.06445 0.11686 1.17428 0.81422 0.72174 0.63889 0.85340 0.91943 0.88593 0.07834 0.17776 0.13448 1.17428 0.81421 0.72131 0.64106 0.85299 0.92094 0.88435 0.07974 0.17695 0.13115 1.17431 0.81426 0.72362 0.62059 0.90134 0.89595 0.85400 0.16315 0.18715 0.06132 1.17431 0.81423 0.72535 0.62228 0.92587 0.87285 0.85305 0.23303 0.12462 0.10907 1.17431 0.81423 0.72486 0.62398 0.92516 0.87163 0.85547 0.23080 0.12325 0.11362 1.17451 0.81380 0.74181 0.65648 0.90483 0.81642 0.81762 -0.05906 0.31160 -0.03446 1.17436 0.81409 0.74878 0.53365 0.89704 0.80115 0.92833 0.01602 0.24357 0.13705 1.17441 0.81419 0.75597 0.46519 0.91386 0.79014 0.90733 0.09172 0.24817 0.00091 1.17443 0.81419 0.75455 0.63769 0.87115 0.82892 0.89564 0.14629 0.31024 0.08509 0.51662 0.27166 0.51241 0.26578 0.51265 0.26979 0.51854 0.28357 0.51249 0.27599 0.51885 0.26539 0.51905 0.27185 0.51323 0.27123 0.51286 0.26880 0.51473 0.29745 0.51467 0.29957 0.51208 0.26820 0.51382 0.29738 0.51550 0.28681 0.51507 0.27667 0.51634 0.25882 0.51647 0.25958 0.51511 0.27643 0.51338 0.24135 0.51204 0.24823 0.50763 0.23303 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 S N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.206101 -0.192885 0.452769 -0.507021 -0.501729 -0.376567 -0.368769 -0.398469 -0.396988 -0.395702 -0.454662 -0.457305 -0.143556 -0.294035 -0.161880 -0.518178 0.211728 0.221809 0.217560 0.197884 0.211520 0.215755 0.209105 0.215531 0.218343 0.187821 0.185765 0.219719 0.188797 0.197691 0.208255 0.224842 0.223948 0.208462 0.245275 0.239720 0.259348 0.00000 -3.06158387e-03 2.27574263e-01 -2.96197001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0078 0.5784 -0.7529 0.9494 -101.7682 -105.4923 -102.2670 0.2550 -1.3334 0.9799 1.4076 -2.3165 0.9088 0.2550 -1.3334 0.9799 -0.3817 34.7338 -36.9619 -19.3309 -2.7290 -8.3088 -7.8111 5.6601 -10.1627 1.4841 -2502.4044 -1793.8781 -889.2423 42.6243 -44.6095 154.8972 30.3896 -76.6187 38.2109 -756.4512 -568.1359 -448.2251 9.4969 -21.8881 30.0289 0 -997.9564868 4.671E-9 3.21E-5 1.0465314,-1.7222315,0.6757001,0.189571,-0.9913614,0.7285482 C01 [X(C14H21N1S1)] -0.0030616 0.2275743 -0.296197 @ 0.000028413 0.000092454 -0.000071623 0.000034447 -0.000049977 0.000043288 -0.000025433 -0.000031653 -0.000052420 0.000036177 -0.000061383 0.000043305 0.000010739 -0.000046339 -0.000053177 -0.000042355 0.000083057 -0.000038148 0.000034907 0.000053551 -0.000041264 -0.000039324 0.000016720 0.000007677 -0.000007775 0.000020514 -0.000010706 0.000021800 -0.000012979 0.000010191 0.000008139 0.000007591 -0.000069637 -0.000035181 0.000007714 0.000078407 0.000009364 -0.000039522 0.000073584 0.000042413 -0.000005134 0.000006881 -0.000011776 0.000074845 0.000019227 -0.000058911 -0.000074031 0.000037308 -0.000000908 0.000006585 0.000009485 -0.000002613 0.000039521 -0.000021276 -0.000007393 0.000033595 0.000013015 -0.000012624 0.000004396 0.000004285 0.000022668 0.000006000 0.000017222 -0.000012727 -0.000017507 -0.000001165 -0.000040628 -0.000018800 0.000031869 0.000004438 0.000006528 -0.000016943 0.000010640 -0.000016035 -0.000009544 -0.000003313 -0.000020357 -0.000018161 -0.000004098 -0.000022687 0.000011284 0.000002518 -0.000029154 0.000010904 0.000002146 -0.000004601 -0.000006633 0.000014070 0.000002059 -0.000001157 -0.000008511 0.000012892 -0.000017436 -0.000014697 -0.000051443 -0.000033759 0.000000411 0.000006196 0.000014447 0.000017253 -0.000006282 0.000036729 0.000007866 0.000021999 0.000018885 -0.000002738 0.000011375 0.000010859 0.000022596 0.000000291 -0.000035801 214.22149999999988 AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000062764 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.22149999999988 0 1 AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27259.inp" -scrdir="/scratch/" chk=000062764-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 000062764 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000066 0.077645 0.020620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.456892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.2642236359 210 480 210 64 64 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 37 37 37 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 0 214.22149999999988 AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.652285 0.000000 2.931155 1.506094 0.000000 3.169915 2.500026 1.560748 0.000000 4.209035 2.496249 1.564104 2.514648 0.000000 3.576664 1.488363 2.573373 3.016681 3.889659 0.000000 4.402571 1.487235 2.561892 3.889453 3.040854 2.370825 0.000000 4.686707 3.012722 2.583679 1.544615 2.967206 3.564613 4.378420 0.000000 5.450783 3.005553 2.582180 2.961518 1.545005 4.333894 3.631887 2.545491 0.000000 5.583960 3.604178 3.036612 2.549624 2.552448 4.593400 4.655144 1.546577 1.546196 0.000000 4.964901 2.389781 3.823464 4.430471 4.851374 1.551350 2.473381 4.665348 5.068299 5.514605 0.000000 5.381821 2.391775 3.819996 4.861689 4.436400 2.473381 1.551264 5.107903 4.696315 5.555360 1.565337 0.000000 1.827801 2.514351 1.533070 2.545493 2.524793 3.176663 3.095362 3.929841 3.914184 4.420783 4.454107 4.414276 0.000000 2.636274 3.440610 2.644741 3.850003 3.041126 4.220417 3.457894 5.148438 4.565996 5.365537 5.250279 4.864940 1.391235 0.000000 2.635257 4.600225 3.879014 4.865355 4.450052 5.055901 4.582345 6.298903 5.978765 6.666186 6.077498 5.819167 2.390347 1.443266 0.000000 1.794092 4.783789 4.081454 4.711882 5.018697 4.879370 5.064068 6.236214 6.472878 6.888607 6.036594 6.130826 2.582372 2.364680 1.384161 0.000000 2.781455 2.781694 2.206212 1.106827 3.494455 2.716965 4.207798 2.189475 3.987119 3.511554 4.216255 4.960712 2.800862 4.189192 4.965739 4.520477 0.000000 3.219864 3.441601 2.166908 1.107920 2.734628 4.034192 4.707910 2.182106 3.328193 2.806804 5.486212 5.832174 2.716755 3.870652 4.775952 4.614286 1.772880 0.000000 4.236581 3.439408 2.170243 2.737837 1.107814 4.716288 4.042599 3.336484 2.185097 2.813127 5.828033 5.486300 2.696858 3.075027 4.354794 4.922376 3.744857 2.489258 0.000000 4.595508 2.772230 2.211296 3.494476 1.105565 4.223246 2.732549 3.988960 2.184109 3.509339 4.951633 4.206279 2.775034 2.814471 4.245467 5.070968 4.369463 3.744501 1.774497 0.000000 2.853680 2.173229 2.864948 3.364607 4.323177 1.116086 2.807974 4.273591 5.069249 5.348932 2.201813 3.034753 2.894925 3.847507 4.396876 4.041549 2.868868 4.213105 5.003977 4.586527 0.000000 3.826883 2.146402 2.900896 2.738284 4.234569 1.103962 3.334193 3.059706 4.460625 4.340866 2.216017 3.384989 3.679122 4.908864 5.728004 5.381946 2.223084 3.783204 4.964358 4.800073 1.793364 0.000000 5.127186 2.145308 2.885679 4.257457 2.754894 3.333615 1.104202 4.554515 3.170494 4.455158 3.380488 2.215382 3.559377 3.718586 4.982635 5.679229 4.809837 4.970789 3.779122 2.190876 3.861780 4.174043 0.000000 3.984163 2.168290 2.843978 4.286565 3.416982 2.808173 1.116429 5.082819 4.362130 5.404393 3.043744 2.204371 2.779238 2.798535 3.726136 4.294992 4.513193 4.961635 4.240348 2.955140 2.800417 3.860145 1.794458 0.000000 5.017465 2.680296 2.847700 2.177994 3.385492 3.020678 3.992321 1.106654 2.828983 2.175880 3.864524 4.414857 4.268625 5.487644 6.652785 6.587611 2.524705 3.093463 4.029426 4.241963 3.923071 2.462935 4.248913 4.837265 0.000000 5.172905 4.012537 3.534670 2.179918 3.964625 4.316587 5.428393 1.107702 3.508796 2.192359 5.441534 6.068826 4.720730 5.991796 7.033319 6.814161 2.500337 2.512487 4.145831 5.026857 4.950773 3.592183 5.655163 6.101841 1.785554 0.000000 6.327648 4.003441 3.534417 3.960755 2.179524 5.387670 4.385763 3.509264 1.107906 2.192311 6.025649 5.469416 4.700729 5.123309 6.540550 7.184451 5.025976 4.139709 2.515996 2.493691 6.101934 5.561099 3.699467 5.058857 3.844439 4.355180 0.000000 5.762870 2.665589 2.840543 3.375332 2.175218 3.928715 3.106127 2.826578 1.106667 2.176076 4.358117 3.902873 4.247845 4.913575 6.330786 6.816474 4.236571 4.018254 3.093379 2.514173 4.807055 4.128451 2.616340 4.028947 2.660258 3.843411 1.786507 0.000000 5.703630 4.373070 3.466658 2.837781 2.839938 5.375452 5.424021 2.181316 2.181505 1.110478 6.442767 6.475474 4.615790 5.479523 6.704251 6.923138 3.829541 2.642543 2.649005 3.829149 5.990921 5.109633 5.200184 6.033915 3.089206 2.493490 2.495626 3.089936 0.000000 6.614710 4.339543 4.031301 3.510942 3.513085 5.237178 5.314821 2.191593 2.191192 1.107240 5.958335 6.011480 5.474301 6.413670 7.738554 7.963726 4.355693 3.828143 3.833616 4.351222 6.110015 4.898486 5.042481 6.182594 2.491463 2.547927 2.546257 2.493848 1.781816 0.000000 5.204520 3.303065 4.636137 5.216800 5.781784 2.203663 3.254004 5.591715 6.125580 6.545425 1.104030 2.232934 4.998744 5.716274 6.322247 6.153016 4.826869 6.234733 6.709575 5.835705 2.378443 2.801542 4.233811 3.532427 4.816879 6.289938 7.088957 5.448807 7.436800 7.015705 0.000000 5.765284 2.939181 4.356061 4.710263 5.267117 2.195894 3.212094 4.593113 5.165919 5.441207 1.103656 2.205771 5.237187 6.138625 7.053243 6.988568 4.515890 5.812752 6.268433 5.475090 3.055266 2.393302 3.921226 3.982959 3.621577 5.270833 6.109497 4.350633 6.450953 5.690030 1.781968 0.000000 6.303436 2.950344 4.361073 5.315342 4.701948 3.221220 2.196397 5.257663 4.624835 5.514057 2.205682 1.103582 5.194392 5.653119 6.726409 7.114439 5.536409 6.304080 5.802028 4.461720 3.981531 3.938935 2.390181 3.054968 4.470288 6.216992 5.285042 3.662823 6.511092 5.783851 2.959978 2.330044 0.000000 5.797532 3.300129 4.625143 5.771643 5.238844 3.245211 2.203678 6.154644 5.648595 6.595643 2.232495 1.104079 4.935175 5.155776 5.926228 6.284124 5.808273 6.693896 6.244644 4.848181 3.509158 4.229323 2.807110 2.379207 5.494563 7.115037 6.355505 4.888367 7.476827 7.084069 2.405946 2.966514 1.781776 0.000000 3.696690 3.664756 2.965575 4.328430 2.822695 4.706700 3.389308 5.418719 4.294988 5.343084 5.551678 4.873939 2.182529 1.092828 2.230097 3.386677 4.868053 4.362844 2.892928 2.244589 4.523908 5.460747 3.328290 2.794854 5.738251 6.350096 4.655444 4.633140 5.465668 6.333740 6.115043 6.394736 5.518593 5.141695 0.000000 3.691928 5.513768 4.845135 5.904250 5.219971 6.017939 5.286464 7.305033 6.756073 7.556871 6.914987 6.502554 3.414002 2.239805 1.093016 2.181988 6.051817 5.772217 5.075751 4.847993 5.352656 6.754926 5.579498 4.338785 7.660608 8.064788 7.202463 7.108903 7.558253 8.621248 7.112081 7.924144 7.390772 6.475782 2.633335 0.000000 2.511686 5.761839 5.111204 5.607203 6.093059 5.684285 6.039582 7.143851 7.534950 7.877908 6.803142 6.996283 3.642057 3.422401 2.239565 1.088632 5.284285 5.464466 5.955283 6.157443 4.743215 6.130503 6.706771 5.230774 7.493484 7.635003 8.255840 7.878204 7.877725 8.951108 6.783092 7.765196 8.020581 7.068143 4.401345 2.673052 0.000000 C14H21NS 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 0 214.22149999999988 AuxInfo=1/0/N:10,8,9,11,12,15,14,4,5,6,7,16,13,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3/rA:37SNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s2;s2;s4;s5;s8s9;s6;s7s11;s1s3;s13;s14;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6044583 0.4102357 0.3297612 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= 10153 NPrTT= 49853 LenC2= 9558 LenP2D= 31362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.01D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -997.550679546949 -997.606115511921 -0.055435964973 -997.926896853869 -0.320781341948 -997.932470566798 -0.005573712929 -997.955569828351 -0.023099261552 -997.956067564328 -0.000497735978 -997.956126041944 -0.000058477615 -997.956136536111 -0.000010494168 -997.956138792194 -0.000002256083 -997.956476164127 -0.000337371933 -997.956476450419 -0.000000286292 -997.956476362172 0.000000088247 -997.956476605872 -0.000000243700 -997.956476626289 -0.000000020417 -997.956476627547 -0.000000001258 -997.956476627631 -0.000000000084 -997.956476627626 0.000000000005 -997.956476628 17 9.936470167684e+02 -4.930879338921e+03 1.643011621889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140733. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.98D+02 8.60D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.67D+01 2.77D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.25D-01 8.06D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 9.78D-05 1.29D-03. 58 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.36D-08 1.11D-05. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 7.42D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 4.36D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.796 0.081 142.067 -2.284 -0.633 156.899 337.176 1.979 216.098 -1.345 -1.351 318.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2977.800S Sat Jun 3 00:29:01 2017 -88.10637 -13.98263 -9.94413 -9.92494 -9.92046 -9.90772 -9.90753 -9.90455 -9.89967 -9.88876 -9.88854 -9.88803 -9.88739 -9.88204 -9.88127 -9.88111 -7.70795 -5.72976 -5.72497 -5.71984 -0.84189 -0.79263 -0.74721 -0.69731 -0.67075 -0.66099 -0.65764 -0.64341 -0.62817 -0.55554 -0.54562 -0.51912 -0.50869 -0.49510 -0.48542 -0.47219 -0.45223 -0.43026 -0.42533 -0.39804 -0.39348 -0.38214 -0.36458 -0.35858 -0.35668 -0.35445 -0.34703 -0.33694 -0.32646 -0.32090 -0.31770 -0.30880 -0.30157 -0.29745 -0.29660 -0.29465 -0.28320 -0.27127 -0.26853 -0.26104 -0.24956 -0.21786 -0.19992 -0.15723 -0.04270 0.00937 0.02802 0.04928 0.07682 0.09209 0.09838 0.09958 0.10519 0.10847 0.11285 0.11504 0.12680 0.13053 0.13700 0.13975 0.14990 0.15649 0.16180 0.16605 0.16933 0.17430 0.17940 0.18312 0.18964 0.19118 0.19715 0.19996 0.22047 0.22433 0.22799 0.23048 0.24087 0.24420 0.25275 0.25976 0.26474 0.26849 0.27594 0.28366 0.28776 0.28946 0.29826 0.30367 0.30740 0.31002 0.31508 0.32022 0.33182 0.33446 0.35437 0.36036 0.37148 0.37660 0.38031 0.39250 0.40036 0.40416 0.41054 0.42750 0.43418 0.44060 0.44987 0.45371 0.46065 0.46460 0.47430 0.48042 0.50992 0.51058 0.51839 0.52477 0.53446 0.55214 0.55853 0.57590 0.60811 0.61901 0.62015 0.63655 0.67301 0.68236 0.72473 0.75241 0.76217 0.77682 0.80522 0.82579 0.86600 0.88906 0.90722 0.91208 0.92112 0.92706 0.94885 0.96120 0.98107 1.00259 1.00846 1.01867 1.03295 1.03777 1.05693 1.09301 1.09792 1.11878 1.12389 1.13461 1.15631 1.15882 1.17411 1.18322 1.20858 1.21402 1.22477 1.23557 1.26590 1.28628 1.31146 1.31376 1.39039 1.41086 1.47089 1.47741 1.55159 1.58035 5.13811 5.14436 5.29358 7.47513 22.37896 22.48702 22.52620 22.55295 22.60607 22.61797 22.62856 22.63963 22.65385 22.69133 22.70113 22.70832 22.72797 22.75527 31.58700 191.73879 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 S N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.206002 -0.192892 0.452764 -0.506617 -0.501929 -0.376540 -0.368830 -0.398791 -0.396867 -0.395605 -0.454490 -0.457289 -0.143737 -0.293969 -0.161868 -0.518079 0.211624 0.221773 0.217602 0.197929 0.211537 0.215707 0.209147 0.215566 0.218385 0.187864 0.185763 0.219689 0.188796 0.197667 0.208218 0.224790 0.223917 0.208441 0.245281 0.239704 0.259336 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 S N C C C C C C C C C C C C C C 0.206002 -0.192892 0.452764 -0.073220 -0.086398 0.050703 0.055883 0.007458 0.008584 -0.009142 -0.021482 -0.024931 -0.143737 -0.048687 0.077836 -0.258743 0.00000 7.77722995e-02 2.30894782e-01 2.83388601e-01 1.95795607e+02 8.13547901e-02 1.42066947e+02 -2.28380060e+00 -6.32987733e-01 1.56898585e+02 -85.8732 -13.5725 -0.0015 -0.0002 0.0015 4.8189 8.3914 37.1195 67.2069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -85.7829 37.0974 67.1465 81.1167 87.8837 137.1240 153.2778 160.3716 237.5304 260.8886 280.1541 284.1754 302.2601 360.9190 382.0460 414.5776 467.3965 496.3925 502.6645 543.8699 600.0501 604.5989 636.3344 671.0491 689.0645 699.3265 749.3160 779.2404 797.9331 825.9257 828.3963 836.6307 854.2566 868.4590 890.6297 904.4542 905.6194 912.2523 929.5927 971.7758 976.2789 979.5428 1024.8963 1042.6593 1062.8986 1070.9774 1078.9877 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