Gaussian 09 GINC-KIMIK2021 CBGUSER 000224612 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.6442999999999 0 1 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12704.inp" -scrdir="/scratch/" chk=000224612.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 000224612 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 8 9 10 5 11 30 15 17 6 7 21 8 22 23 9 24 25 26 27 28 29 12 31 32 13 14 33 34 35 15 16 17 36 18 19 37 38 20 39 20 40 1.7273 1.4982 1.5004 1.5025 1.4902 1.3906 1.0186 1.3884 1.3376 1.5404 1.5421 1.1248 1.5362 1.1067 1.111 1.535 1.1101 1.1067 1.1109 1.1135 1.113 1.1109 1.5288 1.1114 1.1139 1.4528 1.3972 1.0995 1.095 1.0952 1.427 1.4263 1.415 1.0841 1.4351 1.3736 1.0911 1.0988 1.3687 1.0928 1.4223 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 11 15 3 3 3 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 2 2 2 6 6 26 2 2 2 7 7 28 2 2 2 12 12 31 3 3 13 10 10 10 33 33 34 11 11 15 11 11 17 4 4 13 13 13 19 4 4 14 15 15 20 16 16 20 1 1 18 2 2 2 3 3 3 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 11 30 30 17 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 31 32 31 32 32 13 14 14 33 34 35 34 35 35 15 16 16 17 36 36 13 18 18 19 37 37 14 38 38 20 39 39 20 40 40 18 19 19 110.6428 111.4106 110.3919 122.6177 115.2258 118.0859 117.8418 109.1428 111.9909 107.6104 110.3546 108.7468 108.9052 113.1252 110.6238 108.0123 109.8675 108.8431 106.0924 112.6019 108.4949 110.5577 109.0185 109.7045 106.2436 109.9443 112.9947 107.7882 110.441 108.9753 106.5382 109.6941 107.8774 113.1318 109.0315 110.1822 106.789 110.2329 112.9841 107.7843 110.1548 108.8579 106.6621 119.119 122.3117 118.5045 110.8292 112.3077 110.9511 107.1153 107.6787 107.7489 117.4274 123.8478 118.7244 119.4358 121.5286 119.0308 122.8118 117.4471 119.741 121.2875 119.1589 119.5533 123.9737 116.3077 119.7183 118.7267 118.5171 122.7561 118.8665 121.6461 119.4873 119.7174 117.6288 122.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 30 30 30 5 5 30 30 17 17 15 15 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 31 31 31 32 32 32 3 3 14 14 3 3 13 13 11 11 16 16 11 11 15 15 11 11 36 36 4 4 13 13 13 13 37 37 15 15 39 39 16 16 40 40 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 15 15 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 26 27 6 26 27 7 28 29 7 28 29 12 31 32 12 31 32 6 7 21 6 7 21 13 14 13 14 13 18 14 38 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 33 34 35 33 34 35 33 34 35 15 16 15 16 17 36 17 36 4 18 4 18 19 37 19 37 4 38 4 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 18 -60.7753 63.1136 -179.4408 176.0176 -60.0934 57.3521 61.6364 -179.7191 -61.8256 -174.5688 -55.9244 61.9692 -71.6224 52.1032 169.6927 165.0275 -71.2468 46.3426 161.5786 -75.9242 43.732 -41.5876 80.9095 -159.4343 169.6569 -13.3163 13.4469 -169.5263 -0.0415 -179.9239 0.2823 -179.9341 74.0825 -49.6672 -165.3765 -49.3913 -173.1409 71.1498 -168.7881 67.4622 -48.2471 -71.7151 167.5238 51.3904 50.0899 -70.6712 173.1954 169.3907 48.6296 -67.5038 55.0112 -70.351 172.9441 179.1751 53.813 -62.892 -65.0562 169.5816 52.8767 -56.5004 -174.4292 68.6775 63.9601 -53.9687 -170.862 179.9187 61.9899 -54.9034 -47.5584 72.2062 -167.1349 -172.9093 -53.1446 67.5142 70.4678 -169.7675 -49.1086 176.5209 -3.2273 -0.6198 179.632 -176.1943 3.0021 0.85 -179.9535 0.2169 -179.9034 179.9784 -0.1419 179.8982 0.0971 0.1531 -179.648 -0.7079 179.5154 -179.9245 0.2988 179.9547 -0.1256 0.0687 179.9883 -0.0873 -179.9508 179.7131 -0.1504 -179.9815 -0.0013 0.1025 -179.9173 179.9906 0.0101 -0.1428 179.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11612 LenP2D= 36924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.61D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00362 0.00451 0.00489 0.00534 0.00695 0.00783 0.01039 0.01613 0.01636 0.01686 0.01767 0.01841 0.01936 0.01966 0.01991 0.02067 0.02079 0.02095 0.02116 0.02128 0.02180 0.02291 0.02540 0.03247 0.03974 0.04142 0.04245 0.04636 0.04850 0.04997 0.05403 0.05433 0.05465 0.05590 0.05685 0.05776 0.06255 0.07467 0.08081 0.08211 0.08487 0.09068 0.09097 0.09455 0.09497 0.12459 0.12939 0.13878 0.15401 0.15689 0.15949 0.15994 0.15995 0.16001 0.16005 0.16035 0.16084 0.16125 0.16627 0.19162 0.20265 0.21770 0.22397 0.22581 0.22974 0.24128 0.24344 0.24879 0.25012 0.25258 0.26385 0.27526 0.27836 0.28419 0.28584 0.29090 0.29832 0.31350 0.31478 0.32120 0.32245 0.32289 0.32437 0.32481 0.32506 0.32549 0.32594 0.32697 0.32957 0.33056 0.33509 0.33755 0.33819 0.33987 0.34335 0.34515 0.34568 0.34729 0.35032 0.35648 0.37041 0.38264 0.38830 0.40713 0.41992 0.44029 0.44604 0.44887 0.46785 0.47756 0.48796 0.52222 0.55954 RFO step: Lambda=-2.35812132D-07. 1 2 3 0.00133884 0.00000255 0.00000000 0.00000551 0.00000548 0.00000548 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.44934 2.79629 2.81051 2.81026 2.79249 2.61178 1.92575 2.62874 2.55178 2.92318 2.93791 2.09422 2.91832 2.09172 2.08787 2.91041 2.09142 2.08891 2.13187 2.08513 2.08925 2.12100 2.90925 2.12052 2.09151 2.75653 2.67438 2.08682 2.08756 2.08852 2.73842 2.70327 2.68485 2.06407 2.70907 2.64313 2.07241 2.07350 2.62633 2.06486 2.68860 2.06618 1.93685 1.97520 1.94324 2.18582 2.02992 2.06694 2.02404 1.91033 1.96189 1.88331 1.90196 1.89779 1.90758 1.96000 1.92259 1.88843 1.92162 1.88716 1.88174 1.94549 1.89287 1.92478 1.90395 1.91013 1.88547 1.93764 1.93913 1.90500 1.92780 1.89762 1.85421 1.94497 1.88887 1.94329 1.91065 1.90683 1.86734 1.98275 1.94017 1.86506 1.91175 1.89852 1.86060 2.10090 2.13801 2.04425 1.92397 1.96341 1.91935 1.89069 1.89243 1.87193 2.05769 2.15654 2.06896 2.09230 2.11859 2.07230 2.16107 2.03980 2.08231 2.12303 2.11458 2.04557 2.18699 2.01952 2.07667 2.08847 2.05447 2.14025 2.07066 2.11420 2.09833 2.08893 2.06131 2.13294 -1.02243 1.13024 -3.11392 3.06142 -1.06910 0.96993 1.03506 3.13678 -1.09879 -3.03113 -0.92941 1.11821 -1.14030 1.02545 3.04908 2.94696 -1.17047 0.85317 2.81489 -1.35224 0.75242 -0.36124 1.75481 -2.42371 3.12827 -0.02201 0.02189 -3.12840 0.00287 -3.13941 0.00307 3.14147 1.23829 -0.91036 -2.96338 -0.91362 -3.06226 1.16790 -2.99147 1.14306 -0.90996 -1.20724 2.97961 0.91820 0.91359 -1.18274 3.03904 2.98533 0.88900 -1.17241 0.98132 -1.17784 3.07720 3.13051 0.97135 -1.05680 -1.10094 3.02309 0.99494 -0.98877 -3.07764 1.16596 1.10103 -0.98784 -3.02743 -3.12267 1.07164 -0.96794 -0.91502 1.19725 -3.00069 -3.09609 -0.98382 1.10143 1.15970 -3.01121 -0.92596 3.13003 -0.01271 -0.00332 3.13712 -3.12443 0.01436 0.00874 -3.13566 -0.00263 3.13967 3.14006 -0.00083 -3.13969 0.00197 0.00075 -3.14078 -0.00917 3.13571 3.13515 -0.00316 -3.14059 0.00056 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-0.00051 -0.00009 -0.00007 -0.00029 0.00048 0.00064 0.00050 0.00025 0.00042 0.00027 0.00196 0.00191 0.00190 0.00228 0.00223 0.00222 0.00176 0.00204 0.00210 -0.00011 0.00017 0.00023 -0.00250 -0.00299 -0.00060 -0.00108 -0.00002 0.00006 -0.00032 -0.00029 0.00095 0.00083 0.00059 0.00059 0.00047 0.00023 0.00061 0.00048 0.00025 -0.00083 -0.00057 -0.00079 -0.00057 -0.00031 -0.00054 -0.00074 -0.00049 -0.00071 -0.00012 0.00011 0.00004 -0.00005 0.00018 0.00011 0.00017 0.00041 0.00034 -0.00004 -0.00027 -0.00020 -0.00032 -0.00055 -0.00048 -0.00013 -0.00036 -0.00028 -0.00004 0.00013 0.00002 0.00009 0.00026 0.00015 0.00002 0.00020 0.00009 -0.00133 -0.00148 -0.00087 -0.00102 0.00105 0.00055 0.00058 0.00008 0.00062 0.00054 0.00076 0.00068 -0.00038 -0.00086 -0.00053 -0.00101 0.00003 0.00000 0.00052 0.00049 -0.00039 -0.00023 -0.00032 -0.00015 0.00001 -0.00024 0.00047 0.00022 -0.00012 -0.00022 -0.00030 -0.00040 0.00029 0.00038 0.00053 0.00063 3.44993 2.79625 2.81045 2.81018 2.79247 2.61172 1.92581 2.62890 2.55193 2.92337 2.93819 2.09415 2.91838 2.09168 2.08781 2.91038 2.09137 2.08885 2.13206 2.08508 2.08921 2.12115 2.90925 2.12064 2.09149 2.75630 2.67452 2.08681 2.08757 2.08853 2.73857 2.70314 2.68479 2.06409 2.70893 2.64329 2.07246 2.07350 2.62642 2.06489 2.68850 2.06621 1.93664 1.97516 1.94322 2.18580 2.02999 2.06685 2.02380 1.91037 1.96212 1.88310 1.90203 1.89759 1.90763 1.96015 1.92254 1.88826 1.92166 1.88689 1.88204 1.94548 1.89271 1.92485 1.90383 1.91011 1.88570 1.93764 1.93886 1.90507 1.92796 1.89775 1.85413 1.94507 1.88899 1.94309 1.91067 1.90687 1.86725 1.98270 1.94007 1.86511 1.91180 1.89857 1.86061 2.10080 2.13824 2.04411 1.92382 1.96341 1.91920 1.89091 1.89253 1.87192 2.05783 2.15641 2.06895 2.09238 2.11864 2.07217 2.16110 2.03978 2.08230 2.12304 2.11481 2.04534 2.18711 2.01948 2.07659 2.08852 2.05433 2.14033 2.07066 2.11403 2.09849 2.08888 2.06141 2.13290 -1.02274 1.12994 -3.11443 3.06133 -1.06917 0.96964 1.03553 3.13742 -1.09829 -3.03088 -0.92899 1.11848 -1.13834 1.02736 3.05098 2.94924 -1.16824 0.85538 2.81665 -1.35020 0.75452 -0.36135 1.75498 -2.42348 3.12577 -0.02500 0.02129 -3.12948 0.00285 -3.13935 0.00275 3.14118 1.23924 -0.90953 -2.96278 -0.91303 -3.06180 1.16813 -2.99087 1.14355 -0.90971 -1.20807 2.97904 0.91741 0.91302 -1.18306 3.03850 2.98459 0.88851 -1.17312 0.98119 -1.17773 3.07724 3.13046 0.97154 -1.05668 -1.10077 3.02350 0.99528 -0.98881 -3.07791 1.16577 1.10070 -0.98839 -3.02791 -3.12280 1.07129 -0.96823 -0.91506 1.19739 -3.00066 -3.09600 -0.98355 1.10158 1.15973 -3.01101 -0.92587 3.12871 -0.01419 -0.00419 3.13610 -3.12338 0.01491 0.00932 -3.13558 -0.00201 3.14021 3.14082 -0.00015 -3.14007 0.00111 0.00022 3.14139 -0.00914 3.13571 3.13567 -0.00267 -3.14098 0.00033 0.00003 3.14135 -0.00016 3.14158 -3.14135 0.00038 3.14142 0.00003 0.00012 -3.14127 -3.14136 0.00003 0.00009 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000021 0.005530 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.439876e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 8 9 10 5 11 30 15 17 6 7 21 8 22 23 9 24 25 26 27 28 29 12 31 32 13 14 33 34 35 15 16 17 36 18 19 37 38 20 39 20 40 1.8253 1.4797 1.4873 1.4871 1.4777 1.3821 1.0191 1.3911 1.3503 1.5469 1.5547 1.1082 1.5443 1.1069 1.1049 1.5401 1.1067 1.1054 1.1281 1.1034 1.1056 1.1224 1.5395 1.1221 1.1068 1.4587 1.4152 1.1043 1.1047 1.1052 1.4491 1.4305 1.4208 1.0923 1.4336 1.3987 1.0967 1.0972 1.3898 1.0927 1.4227 1.0934 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 8 8 9 5 5 11 15 3 3 3 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 2 2 2 6 6 26 2 2 2 7 7 28 2 2 2 12 12 31 3 3 13 10 10 10 33 33 34 11 11 15 11 11 17 4 4 13 13 13 19 4 4 14 15 15 20 16 16 20 1 1 18 2 2 2 3 3 3 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 11 30 30 17 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 12 31 32 31 32 32 13 14 14 33 34 35 34 35 35 15 16 16 17 36 36 13 18 18 19 37 37 14 38 38 20 39 39 20 40 40 18 19 19 110.9731 113.1704 111.3395 125.2383 116.306 118.4272 115.9688 109.4538 112.4081 107.9055 108.9742 108.7354 109.2965 112.2995 110.1562 108.1992 110.1009 108.1265 107.8155 111.4683 108.4534 110.2816 109.0881 109.4421 108.0294 111.0186 111.1038 109.1483 110.455 108.7257 106.2386 111.4387 108.2241 111.3425 109.4723 109.2532 106.9909 113.6034 111.1633 106.8601 109.5352 108.7773 106.6045 120.3726 122.4989 117.1267 110.2354 112.4949 109.9709 108.3285 108.4281 107.2537 117.8968 123.5605 118.5427 119.8799 121.3861 118.7338 123.8201 116.8722 119.3077 121.6409 121.1563 117.2028 125.3055 115.7099 118.9844 119.6603 117.7126 122.6272 118.64 121.1346 120.2254 119.6871 118.1046 122.2084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 30 30 30 5 5 30 30 17 17 15 15 3 3 3 7 7 7 21 21 21 3 3 3 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 31 31 31 32 32 32 3 3 14 14 3 3 13 13 11 11 16 16 11 11 15 15 11 11 36 36 4 4 13 13 13 13 37 37 15 15 39 39 16 16 40 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 15 15 17 17 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 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 26 27 6 26 27 7 28 29 7 28 29 12 31 32 12 31 32 6 7 21 6 7 21 13 14 13 14 13 18 14 38 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 33 34 35 33 34 35 33 34 35 15 16 15 16 17 36 17 36 4 18 4 18 19 37 19 37 4 38 4 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 -58.5809 64.758 -178.4144 175.4063 -61.2548 55.5728 59.3045 179.7243 -62.9561 -173.6709 -53.2511 64.0686 -65.3345 58.7539 174.6997 168.8486 -67.0631 48.8828 161.2815 -77.4777 43.1105 -20.6973 100.5435 -138.8683 179.2369 -1.2611 1.254 -179.244 0.1646 -179.8747 0.1757 179.9929 70.9489 -52.1596 -169.7891 -52.3464 -175.4548 66.9157 -171.3988 65.4927 -52.1368 -69.1696 170.7191 52.6092 52.3451 -67.7662 174.124 171.047 50.9357 -67.1741 56.2253 -67.4852 176.3104 179.3648 55.6543 -60.5501 -63.0792 173.2102 57.0058 -56.6523 -176.3356 66.8047 63.0842 -56.5991 -173.4588 -178.9161 61.4006 -55.4591 -52.4269 68.5975 -171.9268 -177.3929 -56.3686 63.1071 66.4461 -172.5295 -53.0538 179.3376 -0.7283 -0.1905 179.7436 -179.0166 0.8228 0.5006 -179.6599 -0.1505 179.8897 179.912 -0.0478 -179.8907 0.113 0.043 180.0468 -0.5255 179.6627 179.6308 -0.1809 -179.9424 0.0322 0.0202 179.9948 -0.0096 180.0127 -180.0132 0.0091 179.9973 0.0143 0.024 -179.959 -180.0033 -0.02 -0.0253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.709245 0.000000 6.800277 3.734716 0.000000 5.094412 7.653588 4.240515 0.000000 8.265164 2.955753 1.490237 5.213160 0.000000 9.089600 2.484866 2.469647 6.561427 1.540395 0.000000 8.768004 2.481850 2.513940 5.647815 1.542083 2.530477 0.000000 9.189097 1.498160 3.133144 7.347208 2.567398 1.536217 2.934325 0.000000 8.857224 1.500368 3.150440 6.548493 2.560022 2.930024 1.534998 2.465859 0.000000 10.204629 1.502462 4.924068 8.748168 4.383702 3.831488 3.818619 2.478966 2.465651 0.000000 5.979718 4.941169 1.390637 2.851192 2.527613 3.776085 3.246375 4.503228 4.063059 6.095920 0.000000 11.470370 2.486628 6.010579 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-0.03539 0.24226 0.51260 0.26278 0.51108 0.27200 0.50933 0.27540 0.51024 0.27426 0.51244 0.26083 0.51687 0.31813 0.51365 0.26048 0.51345 0.26530 0.51459 0.29879 0.50236 0.21455 0.51482 0.30011 0.51369 0.27884 0.50968 0.25468 0.51693 0.26773 0.51353 0.26785 0.51938 0.25179 0.52245 0.28030 0.51680 0.24925 0.50759 0.20627 0.51457 0.23024 -6.0568 1.3195 0.6304 6.2308 -143.1694 -121.9047 -127.5070 -0.5635 1.0677 0.1358 -12.3090 8.9557 3.3534 -0.5635 1.0677 0.1358 -128.7695 -72.9325 6.4133 -47.0510 -3.0840 4.6859 -37.3962 -18.8412 9.1018 3.5575 -9732.2676 -2047.9565 -542.2232 -300.7958 105.7318 -147.3364 72.2456 86.2632 70.2810 -2014.2082 -1629.4427 -467.8048 2.6190 39.6151 -58.1614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.874674 0.000000 6.945603 3.693162 0.000000 5.189787 7.666809 4.290956 0.000000 8.415544 2.973974 1.477721 5.285170 0.000000 9.169079 2.492740 2.469632 6.636697 1.546878 0.000000 9.081582 2.501666 2.520359 5.740416 1.554677 2.524623 0.000000 9.259379 1.479733 3.094184 7.355241 2.567220 1.544311 2.932134 0.000000 9.162699 1.487258 3.117575 6.570961 2.557659 2.916101 1.540121 2.444784 0.000000 10.371974 1.487128 4.871898 8.713559 4.390207 3.838525 3.825711 2.476460 2.456251 0.000000 6.114257 4.910849 1.382094 2.908922 2.539808 3.782393 3.295575 4.459080 4.052320 6.038727 0.000000 11.509154 2.532795 5.976145 10.034992 5.378335 4.440860 5.015989 3.074475 3.839088 1.539511 7.250841 0.000000 4.656302 5.878554 2.465094 2.505782 3.861659 4.892830 4.590782 5.338300 5.056926 6.802828 1.458694 8.023225 0.000000 6.844502 5.599867 2.452518 2.461614 2.995227 4.457415 3.464659 5.352939 4.572729 6.834188 1.415219 8.079992 2.452177 0.000000 4.127534 7.182042 3.762486 1.391068 5.030919 6.204615 5.629139 6.737500 6.214653 8.110765 2.491130 9.391691 1.449111 2.782071 0.000000 4.095424 5.912616 2.948358 3.777469 4.422413 5.084944 5.217834 5.219283 5.330593 6.614731 2.545827 7.730345 1.430508 3.793422 2.475330 0.000000 6.403764 6.947324 3.736244 1.350343 4.415149 5.862522 4.787077 6.726451 5.830876 8.116283 2.454545 9.416381 2.788936 1.420761 2.324553 4.215743 0.000000 2.788557 8.262002 4.951113 2.406863 6.316344 7.371316 6.926173 7.765574 7.344257 9.050824 3.804694 10.314204 2.487742 4.215508 1.433579 2.834372 3.623896 0.000000 2.793335 7.168232 4.346508 4.247030 5.821084 6.437472 6.573011 6.476641 6.593779 7.724879 3.822960 8.815097 2.470207 4.920353 2.857838 1.398686 5.031679 2.462428 0.000000 1.825311 8.235239 5.157216 3.682174 6.617600 7.446500 7.299518 7.635365 7.483169 8.864804 4.288963 10.043143 2.831218 5.061065 2.441014 2.426548 4.764848 1.389792 1.422746 0.000000 8.755893 3.931588 2.102087 5.140554 1.108214 2.173064 2.187203 3.507492 3.504717 5.393613 2.736980 6.296672 4.142194 2.755436 5.117763 4.924339 4.117501 6.473926 6.297922 6.942020 0.000000 8.894408 3.448059 2.665204 6.677073 2.190442 1.106891 3.494324 2.187474 3.918620 4.653926 3.896551 5.098162 4.837551 4.683139 6.153369 4.902187 6.015977 7.234186 6.187499 7.227252 2.548377 0.000000 10.223157 2.747302 3.406695 7.376066 2.163584 1.104855 2.792989 2.160388 3.317223 4.102120 4.623308 4.491598 5.847927 5.055519 7.090136 6.149435 6.463586 8.321347 7.513909 8.479310 2.429803 1.787245 0.000000 10.142033 2.771400 3.448461 6.546386 2.175119 2.806785 1.106734 3.345108 2.170635 4.104128 4.219332 5.094597 5.588399 4.168681 6.571582 6.265964 5.463833 7.913493 7.636423 8.345895 2.443474 3.824771 2.620862 0.000000 8.721604 3.449512 2.734391 5.040518 2.197808 3.491431 1.105406 3.926274 2.174221 4.623042 3.030436 5.937005 4.283446 2.893314 5.100466 5.120049 4.055379 6.418567 6.410579 6.948015 2.576122 4.347894 3.815633 1.789993 0.000000 8.325330 2.159730 2.846710 6.967200 2.895734 2.208005 3.392162 1.128138 2.763635 2.774715 4.135183 3.511945 4.738126 5.251719 6.172592 4.378430 6.534129 7.057716 5.546007 6.778506 3.913994 2.517066 3.103691 4.073578 4.200134 0.000000 10.022999 2.116185 4.075210 8.361569 3.507569 2.167139 3.922586 1.103403 3.397781 2.689550 5.454740 2.681715 6.280672 6.363280 7.702351 6.038734 7.743282 8.681380 7.231761 8.460864 4.316868 2.509586 2.455067 4.148293 4.964140 1.785042 0.000000 9.872383 2.112512 4.117715 7.164326 3.511205 3.913202 2.174743 3.390558 1.105584 2.630122 4.891751 4.015200 5.876178 5.229779 6.915732 6.208923 6.389532 8.034352 7.414998 8.228881 4.333377 4.960806 4.127823 2.477034 2.513123 3.756452 4.213362 0.000000 8.197538 2.164885 2.842064 6.050969 2.855677 3.351096 2.184426 2.751536 1.122386 2.771929 3.632507 4.251359 4.372544 4.367475 5.534719 4.499417 5.515631 6.540396 5.675619 6.578894 3.880139 4.169297 4.026097 3.095372 2.479279 2.592680 3.758530 1.790892 0.000000 6.668272 3.578979 1.019062 4.858075 2.134681 2.538645 3.121092 2.759847 3.272576 4.557468 2.071140 5.581984 2.629936 3.357261 4.063673 2.572885 4.525161 5.041782 3.927506 4.966936 2.924193 2.563817 3.617565 4.067802 3.485752 2.186070 3.654916 4.329091 2.814392 0.000000 9.612086 2.162325 4.793838 8.467917 4.657428 4.208058 4.236729 2.755331 2.793899 1.122129 5.881913 2.187371 6.420078 6.833011 7.725937 6.045138 8.036574 8.526354 7.029917 8.208377 5.738050 4.882427 4.716460 4.756127 4.908055 2.576387 3.048699 3.080690 2.640762 4.307143 0.000000 10.872187 2.095536 5.442854 8.999514 4.897113 4.587970 3.994575 3.399395 2.574982 1.106781 6.485949 2.166102 7.287757 7.131271 8.501484 7.218311 8.356921 9.465112 8.316590 9.365248 5.853243 5.513744 4.746685 4.167730 4.638547 3.735392 3.709385 2.260519 2.973495 5.263994 1.787162 0.000000 12.274942 2.746538 6.310318 10.402975 5.471235 4.486306 5.043282 3.380913 4.074912 2.183025 7.601313 1.104296 8.526127 8.288042 9.876527 8.376854 9.660435 10.898476 9.544221 10.732751 6.261695 5.203373 4.263473 4.880067 6.012862 4.096641 2.921824 4.159814 4.731183 6.057141 3.107406 2.547921 0.000000 11.244072 2.902587 5.890369 10.060655 5.402599 4.259559 5.356699 2.881567 4.304609 2.211740 7.216103 1.104688 7.906209 8.160949 9.323900 7.484353 9.507455 10.188942 8.526861 9.822874 6.307189 4.695171 4.396375 5.514574 6.332106 3.195690 2.189926 4.716715 4.602077 5.369267 2.535325 3.104142 1.790820 0.000000 12.048756 3.471489 6.893878 10.837485 6.383718 5.514886 5.918697 4.098473 4.615317 2.180321 8.121661 1.105198 8.805843 8.975493 10.153939 8.432551 10.273240 11.005253 9.429306 10.667186 7.334005 6.158779 5.592580 6.018941 6.762930 4.381303 3.720523 4.621463 4.916706 6.452226 2.541223 2.456865 1.792358 1.779338 0.000000 7.933297 5.339272 2.736643 3.416877 2.694181 4.185170 2.987958 5.218078 4.336164 6.670009 2.192252 7.861723 3.463235 1.092258 3.871691 4.720909 2.168791 5.304419 5.928274 6.142993 2.205951 4.547743 4.563682 3.448818 2.432897 5.348667 6.198537 4.911499 4.401436 3.746531 6.847096 6.902840 7.928404 8.014118 8.794725 0.000000 4.928897 5.169106 2.670777 4.699189 4.045956 4.415049 4.893053 4.362090 4.817079 5.794033 2.817941 6.804527 2.207341 4.212256 3.482578 1.096672 4.920727 3.930303 2.135750 3.407761 4.707758 4.205362 5.513853 5.921376 5.017094 3.434439 5.097543 5.762374 4.012195 1.955886 5.199650 6.498789 7.486421 6.484131 7.503749 4.978007 0.000000 7.266448 7.617395 4.622634 2.076754 5.062416 6.543820 5.289945 7.495980 6.454759 8.829387 3.441633 10.130280 3.886158 2.175624 3.308428 5.312357 1.097248 4.481524 6.092374 5.718461 4.604794 6.750182 7.009003 5.802724 4.475301 7.416124 8.508635 6.903751 6.261118 5.488093 8.839677 8.988854 10.288368 10.283577 10.998029 2.477552 6.008346 0.000000 2.958749 9.230172 5.895338 2.584989 7.197873 8.330862 7.746479 8.785468 8.237952 10.038230 4.658821 11.335476 3.464865 4.812140 2.169329 3.926790 3.928756 1.092676 3.464703 2.182435 7.263126 8.207346 9.240925 8.695472 7.141877 8.112715 9.721244 8.867508 7.456832 6.071068 9.530602 10.399350 11.899282 11.243304 12.023007 5.866759 5.022901 4.581285 0.000000 2.910108 7.478302 5.018472 5.339685 6.457850 6.866784 7.222682 6.725140 7.064454 7.872207 4.718027 8.853307 3.465092 5.910397 3.951056 2.175598 6.107544 3.444199 1.093374 2.187660 7.025181 6.558808 7.965698 8.288460 7.168424 5.701739 7.365112 7.893398 6.111212 4.414868 7.077448 8.521736 9.661765 8.482252 9.390902 6.878601 2.465665 7.175757 4.361309 0.000000 0.5533309 0.1331449 0.1142047 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= 238 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11590 LenP2D= 36783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.07D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.51398380233 -1244.60721033850 -0.093226536169 -1244.80034316065 -0.193132822147 -1244.77413533897 0.026207821681 -1244.85414558897 -0.080010250001 -1244.85710261630 -0.002957027330 -1244.85731602901 -0.000213412715 -1244.85737591661 -0.000059887593 -1244.85738111617 -0.000005199562 -1244.85782356324 -0.000442447069 -1244.85782426396 -0.000000700726 -1244.85782418639 0.000000077577 -1244.85782434258 -0.000000156194 -1244.85782434717 -0.000000004585 -1244.85782434827 -0.000000001103 -1244.85782434838 -0.000000000112 -1244.85782434842 -0.000000000043 -1244.85782434841 0.000000000015 -1244.85782435 18 1.240030353311e+03 -6.120268905788e+03 2.033400679126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38291424e+00 5.19118757e-01 2.48029283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035980784 0.027457588 -0.005704094 0.011021278 0.013042816 -0.006887186 -0.004302393 -0.009181991 -0.005417090 0.015990424 0.000492152 -0.003071121 0.009603114 -0.003579624 0.008573556 -0.005830818 -0.005994874 0.007680506 -0.001885064 -0.008453467 -0.006313035 -0.014530284 -0.008050870 -0.001194080 -0.010975201 -0.006671460 0.001380216 -0.005315188 -0.012162882 -0.001187533 -0.008249550 0.016550273 0.006723821 -0.004137018 0.000731952 0.000340878 -0.005401033 -0.000949847 0.001239376 0.001295812 -0.008326981 -0.001431533 0.008894261 -0.008311236 -0.003449457 -0.015977384 -0.010690503 0.002524525 -0.002556279 -0.002970652 -0.000108768 -0.004772387 -0.020203546 -0.000515286 0.008303186 0.007758053 -0.001194652 -0.023096891 -0.002388776 0.004906749 -0.002138231 0.011313839 -0.002741048 0.002312176 0.000034780 -0.000947734 0.001010691 0.002825882 -0.002697345 -0.000293469 0.002529023 0.000523854 0.001477937 0.000724538 0.001061678 0.004904310 0.006078641 -0.003496042 0.005465745 -0.001721501 -0.002552162 0.001650181 0.001461865 0.003934349 0.003460425 0.005445276 0.000947056 0.000167896 0.001138348 0.001741206 0.004390527 0.002275000 0.000570716 0.001883189 -0.000734411 0.004354307 -0.000214130 -0.003712632 -0.001515889 0.000914088 0.003838190 0.005263266 -0.003047070 0.005511121 -0.002814009 -0.003557313 -0.003692300 -0.000001682 -0.001140169 0.005000318 0.001050523 -0.000226798 0.001013661 0.000084681 -0.000663011 -0.000765591 0.000017133 -0.000416344 0.003339827 0.000321351 0.035980784 0.007429038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.86801139258 -1244.86803332620 -0.000021933620 -1244.86803310288 0.000000223322 -1244.86803339537 -0.000000292491 -1244.86803342211 -0.000000026736 -1244.86803342611 -0.000000004005 -1244.86803342657 -0.000000000456 -1244.86803342662 -0.000000000055 -1244.86803342663 -0.000000000003 -1244.86803343 9 1.239562447874e+03 -6.097249749237e+03 2.022125393549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699416 -14.031133 -13.997923 -13.982606 -9.968868 -9.967429 -9.955769 -9.945021 -9.934196 -9.931872 -9.928578 -9.927342 -9.926999 -9.926924 -9.923509 -9.913430 -9.913143 -9.905076 -9.905048 -9.891657 -9.178442 -7.004170 -6.990527 -6.990125 -0.882212 -0.855997 -0.848296 -0.803330 -0.759951 -0.742256 -0.707330 -0.696555 -0.685529 -0.674827 -0.669529 -0.605181 -0.590505 -0.580972 -0.565914 -0.555473 -0.540138 -0.511477 -0.502454 -0.471361 -0.460187 -0.455663 -0.431421 -0.426705 -0.421810 -0.413033 -0.405358 -0.403190 -0.398730 -0.387665 -0.385688 -0.379113 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57.391867 57.380954 80.071186 80.072370 80.069087 561.920585 1.239562447874D+03 PT3391.900S Sat Dec 2 04:53:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.013331 -0.070715 -0.417752 -0.041694 -0.092550 -0.463187 -0.414826 -0.381319 -0.396248 -0.296020 0.378311 -0.711189 0.247286 -0.321303 -0.024274 -0.322368 -0.398526 -0.300990 -0.272263 -0.131417 0.224617 0.216912 0.215272 0.215496 0.226733 0.165000 0.225868 0.221250 0.186628 0.283085 0.185071 0.207470 0.235638 0.215339 0.218617 0.228838 0.197250 0.233954 0.286145 0.255189 0.00000 -9.96743 -9.95577 -9.94502 -9.93420 -9.93187 -9.92858 -9.92734 -9.92700 -9.92692 -9.92351 -9.91343 -9.91314 -9.90508 -9.90505 -9.89166 -9.17844 -7.00417 -6.99053 -6.99012 -0.88221 -0.85600 -0.84830 -0.80333 -0.75995 -0.74226 -0.70733 -0.69655 -0.68553 -0.67483 -0.66953 -0.60518 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6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08767 0.92854 1.78965 1.79557 1.80234 0.22835 0.22787 0.22790 0.75629 0.83188 0.91206 0.71553 0.82491 0.97933 1.15943 0.83085 0.83296 0.75942 1.05134 1.04387 0.90815 0.20837 0.21596 0.04907 1.15906 0.83118 0.81068 0.75448 0.96022 0.98245 1.18368 0.12999 0.16862 0.45288 1.15978 0.83027 0.88736 0.76694 1.10467 0.93115 0.88297 0.22898 -0.03850 0.29425 1.17437 0.81414 0.73051 0.57726 0.79899 0.88594 0.89928 0.04041 0.12044 0.04174 1.17426 0.81415 0.72053 0.66195 0.90268 0.87814 0.88976 0.16047 0.12013 0.16534 1.17428 0.81415 0.72303 0.64106 0.91369 0.88310 0.86961 0.15922 0.14178 0.09932 1.17433 0.81421 0.72941 0.63415 0.90359 0.89071 0.83623 0.18296 0.13136 0.08103 1.17434 0.81420 0.73067 0.63304 0.86918 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0.000037798 0.000056703 0.000005790 -0.000060339 -0.000126619 -0.000012538 -0.000094359 -0.000014105 0.000044626 0.000007887 -0.000016813 0.000000878 0.000130026 0.000041679 -0.000020872 -0.000234054 -0.000095181 0.000031177 -0.000001728 0.000025945 0.000019735 0.000005452 0.000013575 -0.000017612 -0.000001060 0.000013573 -0.000028467 -0.000001781 0.000020256 0.000021144 -0.000012231 0.000014133 0.000008077 0.000013949 0.000041552 -0.000018927 0.000004472 0.000024642 -0.000011978 0.000015475 -0.000000023 -0.000002225 0.000018956 0.000019328 -0.000015511 0.000008903 0.000024346 0.000002482 0.000016720 0.000015494 -0.000021870 -0.000004795 -0.000001847 0.000002271 0.000008554 0.000002705 -0.000015584 0.000009259 0.000003198 -0.000014861 0.000012438 0.000003135 -0.000015157 0.000011958 -0.000003850 0.000006118 -0.000006908 0.000024271 -0.000009143 -0.000000303 -0.000006213 0.000003744 -0.000003318 -0.000015340 -0.000003043 -0.000025309 -0.000004309 -0.000010835 269.6442999999999 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000224612 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.6442999999999 0 1 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13397.inp" -scrdir="/scratch/" chk=000224612-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 000224612 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 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000290 0.000079 0.061793 0.021563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.029436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.6938762590 248 572 248 77 77 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.874674 0.000000 6.945603 3.693162 0.000000 5.189786 7.666809 4.290956 0.000000 8.415544 2.973974 1.477721 5.285171 0.000000 9.169079 2.492741 2.469632 6.636697 1.546877 0.000000 9.081582 2.501666 2.520360 5.740417 1.554678 2.524624 0.000000 9.259379 1.479733 3.094184 7.355241 2.567220 1.544311 2.932134 0.000000 9.162698 1.487257 3.117575 6.570961 2.557659 2.916101 1.540121 2.444783 0.000000 10.371974 1.487128 4.871899 8.713559 4.390207 3.838525 3.825711 2.476460 2.456250 0.000000 6.114257 4.910849 1.382094 2.908923 2.539808 3.782393 3.295575 4.459080 4.052320 6.038727 0.000000 11.509153 2.532795 5.976145 10.034992 5.378335 4.440860 5.015989 3.074475 3.839087 1.539510 7.250840 0.000000 4.656301 5.878554 2.465095 2.505782 3.861660 4.892831 4.590783 5.338301 5.056926 6.802829 1.458695 8.023225 0.000000 6.844502 5.599867 2.452517 2.461614 2.995227 4.457415 3.464660 5.352939 4.572729 6.834188 1.415218 8.079991 2.452177 0.000000 4.127534 7.182042 3.762485 1.391068 5.030918 6.204615 5.629139 6.737499 6.214652 8.110765 2.491130 9.391690 1.449110 2.782070 0.000000 4.095424 5.912616 2.948357 3.777469 4.422413 5.084944 5.217835 5.219283 5.330593 6.614732 2.545827 7.730344 1.430507 3.793422 2.475329 0.000000 6.403765 6.947324 3.736243 1.350344 4.415149 5.862522 4.787077 6.726450 5.830876 8.116283 2.454545 9.416381 2.788936 1.420761 2.324554 4.215743 0.000000 2.788557 8.262002 4.951113 2.406862 6.316344 7.371316 6.926174 7.765574 7.344257 9.050825 3.804694 10.314203 2.487741 4.215508 1.433579 2.834371 3.623896 0.000000 2.793335 7.168232 4.346508 4.247029 5.821084 6.437472 6.573011 6.476642 6.593779 7.724880 3.822960 8.815096 2.470207 4.920353 2.857838 1.398686 5.031679 2.462428 0.000000 1.825311 8.235240 5.157216 3.682173 6.617600 7.446500 7.299519 7.635365 7.483169 8.864805 4.288963 10.043143 2.831218 5.061065 2.441014 2.426548 4.764849 1.389792 1.422746 0.000000 8.755893 3.931588 2.102087 5.140555 1.108215 2.173065 2.187203 3.507493 3.504717 5.393613 2.736980 6.296672 4.142195 2.755436 5.117762 4.924338 4.117500 6.473926 6.297923 6.942020 0.000000 8.894408 3.448059 2.665204 6.677074 2.190441 1.106890 3.494324 2.187474 3.918619 4.653926 3.896551 5.098162 4.837552 4.683139 6.153369 4.902187 6.015977 7.234186 6.187500 7.227252 2.548377 0.000000 10.223158 2.747302 3.406695 7.376067 2.163584 1.104855 2.792990 2.160388 3.317223 4.102121 4.623308 4.491598 5.847928 5.055519 7.090136 6.149435 6.463586 8.321347 7.513910 8.479311 2.429803 1.787245 0.000000 10.142033 2.771400 3.448462 6.546386 2.175119 2.806785 1.106734 3.345108 2.170635 4.104128 4.219332 5.094597 5.588399 4.168681 6.571582 6.265964 5.463832 7.913493 7.636424 8.345896 2.443474 3.824771 2.620862 0.000000 8.721603 3.449512 2.734391 5.040518 2.197808 3.491431 1.105406 3.926273 2.174222 4.623042 3.030436 5.937005 4.283446 2.893314 5.100465 5.120048 4.055379 6.418567 6.410578 6.948015 2.576122 4.347894 3.815633 1.789993 0.000000 8.325330 2.159730 2.846709 6.967199 2.895733 2.208005 3.392162 1.128138 2.763634 2.774715 4.135182 3.511945 4.738126 5.251719 6.172591 4.378429 6.534128 7.057715 5.546007 6.778506 3.913994 2.517066 3.103691 4.073578 4.200133 0.000000 10.022999 2.116185 4.075210 8.361569 3.507568 2.167139 3.922586 1.103404 3.397780 2.689551 5.454740 2.681715 6.280673 6.363280 7.702351 6.038735 7.743282 8.681380 7.231762 8.460864 4.316868 2.509586 2.455067 4.148293 4.964140 1.785043 0.000000 9.872383 2.112512 4.117715 7.164326 3.511204 3.913202 2.174743 3.390557 1.105585 2.630122 4.891751 4.015200 5.876178 5.229779 6.915732 6.208922 6.389532 8.034351 7.414998 8.228881 4.333377 4.960806 4.127823 2.477035 2.513124 3.756451 4.213362 0.000000 8.197538 2.164885 2.842065 6.050969 2.855677 3.351096 2.184427 2.751536 1.122386 2.771929 3.632507 4.251359 4.372544 4.367475 5.534718 4.499416 5.515630 6.540396 5.675618 6.578893 3.880139 4.169297 4.026098 3.095372 2.479279 2.592680 3.758531 1.790892 0.000000 6.668272 3.578979 1.019061 4.858075 2.134681 2.538645 3.121093 2.759847 3.272576 4.557468 2.071140 5.581984 2.629937 3.357261 4.063673 2.572885 4.525160 5.041782 3.927506 4.966936 2.924193 2.563817 3.617565 4.067802 3.485751 2.186070 3.654916 4.329091 2.814392 0.000000 9.612086 2.162326 4.793838 8.467917 4.657427 4.208058 4.236729 2.755331 2.793899 1.122130 5.881913 2.187371 6.420078 6.833011 7.725936 6.045138 8.036574 8.526354 7.029916 8.208377 5.738051 4.882426 4.716461 4.756127 4.908055 2.576387 3.048700 3.080690 2.640762 4.307143 0.000000 10.872187 2.095536 5.442854 8.999514 4.897113 4.587970 3.994575 3.399395 2.574982 1.106781 6.485949 2.166102 7.287757 7.131271 8.501483 7.218310 8.356921 9.465112 8.316590 9.365249 5.853243 5.513744 4.746686 4.167731 4.638547 3.735392 3.709386 2.260519 2.973495 5.263994 1.787162 0.000000 12.274942 2.746538 6.310318 10.402975 5.471235 4.486306 5.043282 3.380913 4.074912 2.183025 7.601313 1.104297 8.526128 8.288042 9.876527 8.376854 9.660435 10.898476 9.544221 10.732752 6.261696 5.203373 4.263473 4.880067 6.012863 4.096642 2.921824 4.159814 4.731184 6.057141 3.107406 2.547922 0.000000 11.244072 2.902588 5.890369 10.060655 5.402599 4.259560 5.356699 2.881567 4.304609 2.211741 7.216103 1.104689 7.906210 8.160949 9.323899 7.484353 9.507455 10.188942 8.526861 9.822874 6.307190 4.695171 4.396376 5.514574 6.332106 3.195691 2.189926 4.716716 4.602077 5.369268 2.535325 3.104142 1.790821 0.000000 12.048756 3.471489 6.893877 10.837485 6.383717 5.514886 5.918697 4.098472 4.615316 2.180321 8.121661 1.105198 8.805843 8.975492 10.153938 8.432550 10.273239 11.005252 9.429306 10.667186 7.334005 6.158779 5.592580 6.018941 6.762930 4.381303 3.720523 4.621462 4.916705 6.452225 2.541223 2.456864 1.792359 1.779339 0.000000 7.933297 5.339273 2.736643 3.416878 2.694182 4.185170 2.987959 5.218079 4.336165 6.670009 2.192252 7.861723 3.463235 1.092258 3.871691 4.720909 2.168790 5.304419 5.928274 6.142994 2.205951 4.547744 4.563682 3.448819 2.432897 5.348667 6.198537 4.911499 4.401436 3.746531 6.847096 6.902841 7.928404 8.014119 8.794725 0.000000 4.928896 5.169106 2.670777 4.699189 4.045956 4.415049 4.893054 4.362090 4.817079 5.794034 2.817941 6.804527 2.207341 4.212256 3.482577 1.096672 4.920726 3.930302 2.135750 3.407760 4.707758 4.205362 5.513854 5.921376 5.017093 3.434439 5.097544 5.762373 4.012195 1.955887 5.199650 6.498789 7.486422 6.484131 7.503749 4.978007 0.000000 7.266448 7.617395 4.622634 2.076755 5.062417 6.543820 5.289945 7.495980 6.454760 8.829387 3.441634 10.130280 3.886158 2.175624 3.308428 5.312357 1.097248 4.481524 6.092374 5.718461 4.604794 6.750183 7.009003 5.802724 4.475300 7.416123 8.508635 6.903751 6.261118 5.488093 8.839677 8.988854 10.288368 10.283577 10.998028 2.477552 6.008346 0.000000 2.958749 9.230172 5.895338 2.584989 7.197873 8.330862 7.746480 8.785468 8.237952 10.038231 4.658821 11.335475 3.464864 4.812140 2.169330 3.926790 3.928756 1.092676 3.464703 2.182435 7.263126 8.207346 9.240926 8.695472 7.141877 8.112714 9.721244 8.867508 7.456832 6.071068 9.530602 10.399350 11.899283 11.243304 12.023007 5.866759 5.022900 4.581285 0.000000 2.910108 7.478303 5.018472 5.339684 6.457850 6.866784 7.222683 6.725140 7.064454 7.872208 4.718027 8.853307 3.465092 5.910397 3.951055 2.175598 6.107544 3.444198 1.093374 2.187659 7.025181 6.558808 7.965698 8.288460 7.168424 5.701739 7.365113 7.893398 6.111211 4.414869 7.077449 8.521736 9.661765 8.482252 9.390902 6.878601 2.465665 7.175757 4.361308 0.000000 C16H20ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:12,10,19,16,14,6,7,17,8,9,18,20,5,13,11,15,1,4,3,2/E:(6,7)(9,10)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,14.3,15.3,16.3,18.2/rA:40ClNNN2CCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s2;s3;s10;s11;s11;s4s13;s13;s4s14;s15;s16;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s12;s12;s12;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5533309 0.1331449 0.1142047 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= 13530 NPrTT= 67640 LenC2= 11590 LenP2D= 36783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.07D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1244.53996683925 -1244.61869815443 -0.078731315190 -1244.79857096847 -0.179872814036 -1242.47801925736 2.320551711106 -1244.53436492014 -2.056345662779 -1244.84085888665 -0.306493966503 -1244.86651584617 -0.025656959526 -1244.86799970117 -0.001483854997 -1244.86811154125 -0.000111840083 -1244.86811531273 -0.000003771478 -1244.86799435295 0.000120959782 -1244.86799427467 0.000000078278 -1244.86799466506 -0.000000390395 -1244.86799483171 -0.000000166647 -1244.86799488313 -0.000000051420 -1244.86799488583 -0.000000002703 -1244.86799488599 -0.000000000160 -1244.86799488598 0.000000000012 -1244.86799488601 -0.000000000031 -1244.86799489 19 1.239562544476e+03 -6.097249943896e+03 2.022125528275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409963. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.72D+02 1.44D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.96D+02 2.51D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 9.09D-01 1.14D-01. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 7.66D-04 4.34D-03. 72 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.69D-07 3.33D-05. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.56D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.97D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.525 19.073 224.023 14.237 -11.939 125.831 486.200 41.172 458.037 47.687 -43.483 210.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632.900S Sat Dec 2 05:18:51 2017 -100.69942 -14.03112 -13.99795 -13.98260 -9.96885 -9.96743 -9.95577 -9.94501 -9.93420 -9.93186 -9.92857 -9.92736 -9.92699 -9.92693 -9.92350 -9.91343 -9.91314 -9.90508 -9.90503 -9.89167 -9.17844 -7.00417 -6.99053 -6.99013 -0.88221 -0.85600 -0.84830 -0.80333 -0.75995 -0.74226 -0.70733 -0.69656 -0.68553 -0.67483 -0.66953 -0.60518 -0.59050 -0.58097 -0.56591 -0.55547 -0.54014 -0.51148 -0.50245 -0.47136 -0.46018 -0.45567 -0.43142 -0.42671 -0.42181 -0.41303 -0.40536 -0.40319 -0.39873 -0.38767 -0.38569 -0.37911 -0.37267 -0.36810 -0.35361 -0.33910 -0.33696 -0.33408 -0.32987 -0.32399 -0.32005 -0.31553 -0.30916 -0.30305 -0.28853 -0.28842 -0.27652 -0.26555 -0.23446 -0.22021 -0.19772 -0.18545 -0.17481 -0.07668 -0.05046 -0.01402 -0.01268 0.03119 0.03901 0.07206 0.07382 0.07908 0.08901 0.09725 0.10602 0.10918 0.11436 0.11727 0.12766 0.13024 0.13547 0.14302 0.14451 0.14722 0.14853 0.15725 0.15986 0.16229 0.16697 0.16988 0.17682 0.18260 0.18593 0.19099 0.19440 0.19814 0.20452 0.20809 0.21076 0.22444 0.23358 0.24190 0.25053 0.25567 0.25809 0.26277 0.26701 0.27704 0.28404 0.29241 0.30256 0.30479 0.30870 0.31438 0.31731 0.32438 0.33094 0.33872 0.34078 0.34653 0.35046 0.35129 0.35757 0.35948 0.36458 0.37050 0.38597 0.38829 0.39466 0.39669 0.40696 0.41068 0.41186 0.41842 0.42138 0.42886 0.45046 0.45799 0.46127 0.46610 0.47831 0.48538 0.49513 0.51171 0.52387 0.52660 0.53983 0.54505 0.56701 0.57241 0.57799 0.61658 0.61981 0.62439 0.62783 0.65057 0.65957 0.67338 0.69534 0.70356 0.70482 0.73342 0.74972 0.77476 0.78636 0.80863 0.81874 0.83033 0.85155 0.86437 0.87909 0.89922 0.92803 0.93171 0.93853 0.95685 0.96000 0.96323 0.98576 0.99257 1.00545 1.01421 1.02496 1.03029 1.04464 1.05903 1.06541 1.08113 1.09253 1.12555 1.13915 1.14188 1.15137 1.15463 1.16944 1.17948 1.20551 1.22444 1.24604 1.26586 1.28340 1.31403 1.34854 1.35517 1.40438 1.43130 1.46538 1.50582 1.53644 1.59551 5.87853 5.91251 5.91405 8.81152 22.26341 22.46405 22.47212 22.53928 22.54737 22.57320 22.58160 22.60006 22.61379 22.63450 22.65163 22.67482 22.68027 22.69980 22.72700 22.77796 31.53257 31.54785 31.56591 217.71313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.060721 -0.059517 -0.433155 -0.047935 -0.083154 -0.487347 -0.419420 -0.377986 -0.386609 -0.288722 0.370345 -0.705317 0.263199 -0.327748 -0.030090 -0.333310 -0.389211 -0.295592 -0.276649 -0.090232 0.243759 0.217210 0.223112 0.213760 0.223169 0.153341 0.228794 0.219657 0.188681 0.298498 0.175516 0.210403 0.229977 0.214005 0.217400 0.231733 0.195809 0.233379 0.286530 0.254437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N C C C C C C C C C C C C C C C C -0.060721 -0.059517 -0.134657 -0.047935 0.160605 -0.047024 0.017509 0.004149 0.021729 0.097197 0.370345 -0.043935 0.263199 -0.096015 -0.030090 -0.137501 -0.155832 -0.009062 -0.022212 -0.090232 0.00000 2.60390586e+00 -5.28294133e-01 4.21960405e-01 2.86525308e+02 1.90732573e+01 2.24022772e+02 1.42366628e+01 -1.19390474e+01 1.25831024e+02 -7.6780 -0.4055 -0.0017 0.0010 0.0013 8.9993 23.9916 37.1139 48.4411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2886 36.7785 48.2786 71.2983 90.5115 109.0913 124.7583 153.7239 189.5634 208.0898 228.6904 246.4493 251.9882 269.7208 277.8437 325.5537 357.2043 368.5440 390.1013 395.7886 426.8587 434.6319 462.2408 476.6799 502.4572 505.6122 522.9361 576.7571 615.2477 635.5223 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