Gaussian 09 GINC-KIMIK2020 CBGUSER 000269137 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.65169999999983 0 1 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17305.inp" -scrdir="/scratch/" chk=000269137.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 000269137 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 18 18 19 19 21 21 21 17 20 21 7 17 5 8 10 9 22 23 7 11 12 8 24 13 14 12 25 15 16 26 18 27 19 28 17 29 30 31 32 20 33 20 34 35 36 37 1.7301 1.3788 1.4475 1.395 1.3269 1.5057 1.3761 1.4315 1.505 1.1129 1.1128 1.4261 1.4399 1.4288 1.4292 1.0915 1.4072 1.401 1.3712 1.0904 1.3801 1.4909 1.0901 1.39 1.0898 1.398 1.0909 1.4257 1.0876 1.1009 1.0995 1.1009 1.4104 1.0874 1.3998 1.0845 1.0979 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 5 5 8 4 4 4 9 9 22 7 7 11 3 3 6 4 4 7 5 5 13 4 4 12 6 6 15 6 6 10 9 9 18 9 9 19 11 11 17 11 11 11 30 30 31 1 1 3 13 13 20 14 14 20 2 2 18 2 2 2 35 35 36 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 17 8 10 10 9 22 23 22 23 23 11 12 12 6 8 8 7 24 24 13 14 14 12 25 25 15 16 16 10 26 26 18 27 27 19 28 28 17 29 29 30 31 32 31 32 32 3 15 15 20 33 33 20 34 34 18 19 19 35 36 37 36 37 37 117.8089 117.2874 121.0305 119.0449 119.92 112.1022 110.9846 108.8014 109.1777 111.0041 104.5147 118.3908 117.9203 123.6888 121.8031 117.7212 120.4757 119.9238 122.2383 117.8379 120.3799 120.0015 119.6176 120.805 118.3457 120.8459 119.0558 120.4563 120.4879 120.9548 118.8634 120.1818 120.6146 119.9634 119.4219 120.8851 119.7533 119.361 118.2921 122.0871 119.6207 111.3999 112.7815 111.4111 106.7461 107.4389 106.7455 117.4968 117.3325 125.1707 118.7115 121.7909 119.4975 118.4548 119.8761 121.6691 112.6048 125.679 121.7162 101.7654 110.3576 110.3712 110.9838 110.9588 111.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 17 17 7 7 8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 22 22 23 23 11 11 12 12 7 7 12 12 7 7 11 11 3 3 6 6 5 5 14 14 5 5 13 13 4 4 25 25 6 6 16 16 6 6 6 15 15 15 9 9 27 27 9 9 28 28 11 11 29 29 13 13 33 33 14 14 34 34 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 21 21 21 7 7 17 17 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 18 19 35 36 37 6 8 1 15 9 22 23 9 22 23 7 24 7 24 12 25 12 25 13 14 13 14 13 14 3 8 3 8 15 16 15 16 10 26 10 26 4 24 4 24 18 27 18 27 19 28 19 28 6 26 6 26 17 29 17 29 30 31 32 30 31 32 20 33 20 33 20 34 20 34 1 3 1 3 2 19 2 19 2 18 2 18 179.6438 -0.4269 -179.7736 62.358 -61.9281 -0.0489 179.9689 179.9893 -0.0082 124.2928 1.9148 -112.5506 -56.4826 -178.8606 66.674 179.0476 -0.9483 -0.1702 179.8338 -179.0824 1.583 0.151 -179.1837 115.6178 -64.7472 -120.9827 58.6524 -6.2883 173.3467 0.0716 -179.9467 -179.8253 0.1565 -0.0372 179.9688 179.8533 -0.1407 -0.1779 179.7395 179.9312 -0.1515 179.9986 -0.0053 0.0161 -179.9878 179.4605 -0.4145 -0.1759 179.9491 -179.5057 0.7736 0.1321 -179.5886 0.0279 -179.8884 179.3459 -0.5704 -0.0152 179.9848 179.9788 -0.0212 60.0092 -179.975 -59.9519 -119.9848 0.0311 120.0542 0.1029 -179.8373 179.9786 0.0383 -0.017 -179.9661 179.7047 -0.2443 -179.9569 0.0407 0.0431 -179.9594 179.947 0.0145 -0.1114 179.9562 -179.9805 -0.0573 -0.0324 179.8908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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= 13203 NPrTT= 66918 LenC2= 10928 LenP2D= 34740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.03D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00661 0.00882 0.01065 0.01472 0.01483 0.01505 0.01664 0.01698 0.01725 0.01916 0.01923 0.01965 0.01999 0.02009 0.02015 0.02027 0.02062 0.02079 0.02088 0.02093 0.02102 0.02106 0.02140 0.02145 0.02174 0.02218 0.02356 0.04690 0.06488 0.07251 0.07276 0.09974 0.10304 0.10601 0.13497 0.14419 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16043 0.16054 0.16157 0.16667 0.16781 0.21760 0.22071 0.22474 0.23052 0.23553 0.24094 0.24414 0.24643 0.24859 0.24999 0.25006 0.25026 0.25204 0.26008 0.26363 0.31672 0.31973 0.32284 0.32321 0.32397 0.33515 0.33581 0.33618 0.33797 0.33939 0.34394 0.34534 0.34656 0.34733 0.34780 0.34808 0.34893 0.35108 0.35419 0.35758 0.36834 0.38887 0.39164 0.39754 0.40184 0.41147 0.41545 0.41965 0.42212 0.44933 0.45254 0.45642 0.46204 0.47771 0.48293 0.49698 0.50759 0.52902 0.56719 RFO step: Lambda=-2.14203376D-07. 1 2 3 0.00229284 0.00000295 0.00000000 0.00000176 0.00000013 0.00000013 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 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 3.47493 2.65396 2.76741 2.63318 2.49055 2.88484 2.64577 2.71338 2.88814 2.09328 2.09490 2.73589 2.73431 2.70660 2.69835 2.06932 2.68257 2.67552 2.63724 2.07138 2.64579 2.86121 2.06963 2.66062 2.07324 2.66943 2.07263 2.69903 2.06474 2.09025 2.08283 2.09034 2.67707 2.06781 2.67922 2.06793 2.07847 2.09318 2.09296 2.04991 2.04526 2.11592 2.09551 2.07156 2.00016 1.89436 1.90094 1.91808 1.89424 1.85014 2.06708 2.05854 2.15756 2.12726 2.06121 2.09471 2.11445 2.12046 2.04827 2.11135 2.11272 2.05893 2.11722 2.07154 2.09439 2.06074 2.11663 2.10582 2.10986 2.08661 2.08672 2.11857 2.08599 2.07862 2.12207 2.08302 2.07808 2.06683 2.12024 2.09611 1.94242 1.93887 1.94241 1.88407 1.86935 1.88377 2.04904 2.03495 2.19919 2.09040 2.12153 2.07126 2.08423 2.08532 2.11364 2.01492 2.17609 2.09217 1.83494 1.94406 1.94366 1.91397 1.91413 1.91167 3.13334 -0.00921 -3.13801 1.07342 -1.06627 -0.00253 3.13853 3.14142 0.00125 2.25558 0.10439 -1.90243 -0.90722 -3.05840 1.21796 3.11624 -0.02488 -0.00444 3.13762 -3.11226 0.03724 0.00867 -3.12501 2.23102 -0.93208 -1.91377 1.20632 0.10219 -3.06091 0.00254 -3.13851 -3.13759 0.00454 -0.00117 3.14064 3.13887 -0.00251 -0.00042 3.14019 -3.14047 0.00014 3.14003 -0.00202 -0.00208 3.13906 3.11728 -0.02084 -0.00345 -3.14157 -3.11705 0.02898 0.00366 -3.13349 -0.00624 3.13634 3.12734 -0.01326 -0.00005 -3.14109 3.14132 0.00028 1.03668 3.13662 -1.04701 -2.10469 -0.00475 2.09480 0.00102 -3.13964 3.13916 -0.00150 -0.00145 3.13918 3.13572 -0.00684 -3.14014 0.00003 0.00090 3.14108 -3.14120 0.00130 -0.00052 -3.14120 3.14150 -0.00109 0.00089 3.14149 -0.00005 0.00010 -0.00001 -0.00010 0.00015 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00009 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00079 0.00002 0.00006 -0.00006 0.00025 -0.00004 -0.00001 0.00008 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00009 0.00001 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00004 0.00001 0.00003 0.00006 0.00001 0.00001 0.00002 0.00004 0.00003 0.00002 0.00003 0.00000 0.00005 0.00004 -0.00008 -0.00003 0.00014 -0.00009 -0.00005 0.00016 -0.00003 -0.00005 -0.00006 -0.00010 0.00007 -0.00006 0.00005 0.00000 0.00017 -0.00012 -0.00005 0.00005 0.00004 -0.00009 -0.00007 0.00011 -0.00005 0.00003 -0.00007 0.00003 -0.00009 0.00005 0.00004 -0.00004 -0.00002 0.00006 0.00002 -0.00005 0.00003 0.00001 0.00005 -0.00006 0.00023 -0.00008 -0.00015 0.00000 -0.00005 -0.00003 0.00004 -0.00001 0.00004 0.00001 0.00022 -0.00023 0.00006 0.00003 -0.00009 0.00004 -0.00003 -0.00001 0.00008 0.00001 -0.00008 0.00006 -0.00004 0.00003 0.00001 0.00001 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0.00009 -0.00013 0.00026 -0.00019 -0.00006 -0.00009 -0.00017 -0.00016 0.00022 0.00002 0.00021 -0.00015 0.00032 -0.00017 0.00008 -0.00007 -0.00001 0.00004 -0.00015 0.00011 -0.00001 0.00011 -0.00010 -0.00001 0.00000 0.00005 0.00005 0.00003 -0.00012 0.00052 0.00058 0.00002 -0.00004 0.00007 0.00012 0.00036 0.00120 -0.00076 -0.00158 -0.00141 -0.00181 -0.00169 -0.00153 -0.00193 -0.00007 0.00002 0.00004 0.00014 0.00005 -0.00002 -0.00007 -0.00014 0.00346 0.00310 0.00329 0.00293 0.00350 0.00314 0.00034 0.00010 0.00014 -0.00011 -0.00020 -0.00032 0.00002 -0.00011 0.00009 0.00022 -0.00013 0.00001 -0.00019 -0.00028 0.00004 -0.00005 -0.00024 -0.00034 0.00010 0.00001 0.00026 0.00027 -0.00009 -0.00008 0.00000 -0.00014 0.00007 -0.00007 -0.00035 -0.00037 -0.00023 -0.00025 -0.00074 -0.00064 -0.00060 -0.00087 -0.00077 -0.00073 -0.00008 -0.00012 0.00002 -0.00002 0.00005 0.00020 0.00004 0.00019 -0.00105 0.00090 -0.00103 0.00092 0.00009 0.00004 0.00013 0.00007 -0.00009 -0.00002 -0.00024 -0.00017 3.47417 2.65417 2.76743 2.63294 2.49096 2.88481 2.64575 2.71341 2.88819 2.09325 2.09485 2.73601 2.73425 2.70656 2.69845 2.06936 2.68260 2.67555 2.63729 2.07142 2.64585 2.86130 2.06964 2.66056 2.07328 2.66940 2.07265 2.69886 2.06482 2.09025 2.08282 2.09035 2.67701 2.06787 2.67929 2.06794 2.07847 2.09325 2.09303 2.04979 2.04514 2.11594 2.09558 2.07148 2.00022 1.89426 1.90102 1.91799 1.89398 1.85048 2.06697 2.05862 2.15759 2.12752 2.06114 2.09453 2.11461 2.12048 2.04810 2.11116 2.11298 2.05885 2.11726 2.07160 2.09430 2.06063 2.11680 2.10575 2.10984 2.08667 2.08668 2.11860 2.08601 2.07858 2.12211 2.08311 2.07796 2.06708 2.12005 2.09605 1.94233 1.93871 1.94225 1.88428 1.86937 1.88397 2.04890 2.03527 2.19902 2.09048 2.12146 2.07125 2.08426 2.08517 2.11375 2.01491 2.17620 2.09207 1.83493 1.94406 1.94371 1.91402 1.91416 1.91155 3.13387 -0.00862 -3.13799 1.07339 -1.06620 -0.00241 3.13889 -3.14057 0.00049 2.25400 0.10297 -1.90424 -0.90891 -3.05994 1.21604 3.11617 -0.02486 -0.00439 3.13776 -3.11221 0.03722 0.00861 -3.12515 2.23448 -0.92899 -1.91047 1.20925 0.10569 -3.05777 0.00288 -3.13841 -3.13745 0.00443 -0.00137 3.14031 3.13889 -0.00261 -0.00033 3.14041 -3.14060 0.00014 3.13984 -0.00230 -0.00204 3.13901 3.11704 -0.02118 -0.00334 -3.14156 -3.11679 0.02925 0.00357 -3.13357 -0.00624 3.13620 3.12741 -0.01333 -0.00041 -3.14147 3.14109 0.00003 1.03594 3.13598 -1.04761 -2.10556 -0.00552 2.09408 0.00094 -3.13975 3.13918 -0.00152 -0.00139 3.13938 3.13577 -0.00665 -3.14119 0.00093 -0.00013 -3.14118 -3.14111 0.00133 -0.00039 -3.14113 3.14141 -0.00112 0.00065 3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000024 0.009020 0.002293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.868135e-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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 18 18 19 19 21 21 21 17 20 21 7 17 5 8 10 9 22 23 7 11 12 8 24 13 14 12 25 15 16 26 18 27 19 28 17 29 30 31 32 20 33 20 34 35 36 37 1.8389 1.4044 1.4644 1.3934 1.3179 1.5266 1.4001 1.4359 1.5283 1.1077 1.1086 1.4478 1.4469 1.4323 1.4279 1.095 1.4196 1.4158 1.3956 1.0961 1.4001 1.5141 1.0952 1.4079 1.0971 1.4126 1.0968 1.4283 1.0926 1.1061 1.1022 1.1062 1.4166 1.0942 1.4178 1.0943 1.0999 1.1077 1.1075 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 20 7 5 5 8 4 4 4 9 9 22 7 7 11 3 3 6 4 4 7 5 5 13 4 4 12 6 6 15 6 6 10 9 9 18 9 9 19 11 11 17 11 11 11 30 30 31 1 1 3 13 13 20 14 14 20 2 2 18 2 2 2 35 35 36 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 17 8 10 10 9 22 23 22 23 23 11 12 12 6 8 8 7 24 24 13 14 14 12 25 25 15 16 16 10 26 26 18 27 27 19 28 28 17 29 29 30 31 32 31 32 32 3 15 15 20 33 33 20 34 34 18 19 19 35 36 37 36 37 37 117.4511 117.185 121.2333 120.0639 118.6919 114.6008 108.5389 108.9157 109.898 108.532 106.0053 118.435 117.9456 123.6194 121.8833 118.0988 120.0178 121.149 121.4936 117.3574 120.9713 121.0497 117.968 121.3079 118.6906 119.9999 118.0717 121.2737 120.6546 120.8859 119.554 119.56 121.3851 119.5182 119.0964 121.5858 119.3484 119.0654 118.4204 121.4811 120.0985 111.2925 111.0891 111.292 107.9491 107.106 107.9319 117.4016 116.5939 126.0044 119.7708 121.5549 118.6742 119.4173 119.48 121.1027 115.4464 124.681 119.8726 105.1346 111.3864 111.3635 109.6622 109.6717 109.5305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 17 17 7 7 8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 22 22 23 23 11 11 12 12 7 7 12 12 7 7 11 11 3 3 6 6 5 5 14 14 5 5 13 13 4 4 25 25 6 6 16 16 6 6 6 15 15 15 9 9 27 27 9 9 28 28 11 11 29 29 13 13 33 33 14 14 34 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 20 20 21 21 21 7 7 17 17 5 5 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 18 19 35 36 37 6 8 1 15 9 22 23 9 22 23 7 24 7 24 12 25 12 25 13 14 13 14 13 14 3 8 3 8 15 16 15 16 10 26 10 26 4 24 4 24 18 27 18 27 19 28 19 28 6 26 6 26 17 29 17 29 30 31 32 30 31 32 20 33 20 33 20 34 20 34 1 3 1 3 2 19 2 19 2 18 2 179.5273 -0.5275 -179.7948 61.5027 -61.093 -0.1451 179.8248 -180.0101 0.0715 129.235 5.981 -109.0013 -51.9796 -175.2337 69.7841 178.5475 -1.4257 -0.2542 179.7727 -178.3191 2.1339 0.497 -179.0501 127.8278 -53.4045 -109.6508 69.1169 5.8549 -175.3773 0.1457 -179.8236 -179.7705 0.2602 -0.0672 179.9453 179.8439 -0.1436 -0.0239 179.9194 -179.9354 0.0079 179.9102 -0.1155 -0.1193 179.8549 178.6073 -1.1941 -0.1974 -179.9988 -178.5939 1.6604 0.2098 -179.5359 -0.3577 179.699 179.1835 -0.7598 -0.0031 -179.9714 179.9845 0.0161 59.3975 179.715 -59.9894 -120.5897 -0.2721 120.0234 0.0584 -179.8879 179.8606 -0.0858 -0.0828 179.8617 179.6636 -0.3919 -179.917 0.002 0.0518 -180.0292 -179.9775 0.0744 -0.0296 -179.9777 179.9945 -0.0625 0.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.65169999999983 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.882707 0.000000 2.621816 9.483501 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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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 0.74382 1.22403 0.97458 1.00955 1.09128 0.91232 1.79280 1.79528 1.80068 0.22766 0.22781 0.22719 0.80159 0.82945 0.90053 0.72768 0.80442 0.89885 1.13229 0.85938 0.94362 0.89179 1.13840 1.10151 1.21051 0.33274 0.26861 0.38079 1.15971 0.83033 0.88296 0.74474 0.91754 0.94415 1.07749 -0.09099 0.21732 0.27151 1.17439 0.81391 0.75968 0.37425 0.89764 0.82288 0.87123 -0.10650 -0.02549 -0.17686 1.17418 0.81409 0.71695 0.74888 0.87593 0.93372 0.90054 0.10178 0.31132 0.18339 1.17428 0.81375 0.75010 0.47331 0.90378 0.84853 0.88304 -0.06656 0.05106 -0.08271 1.17436 0.81376 0.76356 0.40225 0.88529 0.81450 0.88569 0.05097 0.17504 0.07537 1.17434 0.81390 0.74932 0.58123 0.89612 0.84387 0.89549 0.20276 0.21532 0.23971 1.17433 0.81399 0.75270 0.37386 0.87376 0.91081 0.82462 -0.05205 -0.27461 0.07310 1.17434 0.81392 0.75042 0.56125 0.92461 0.83057 0.87681 0.14612 0.21631 0.09671 1.17440 0.81388 0.76344 0.33709 0.90172 0.81513 0.86771 -0.12251 0.07440 -0.04811 1.17433 0.81393 0.74939 0.57302 0.90586 0.83072 0.89995 0.05688 0.19641 0.18986 1.17437 0.81402 0.75218 0.53734 0.88430 0.92685 0.81689 0.10690 0.19997 0.21715 1.17435 0.81397 0.74954 0.56043 0.89121 0.92490 0.81310 0.15592 0.11993 0.17973 1.17432 0.81400 0.74915 0.53725 0.93176 0.84137 0.86918 0.20675 0.12804 0.08188 1.17414 0.81428 0.72239 0.73276 0.93894 0.92187 0.89384 0.25737 0.20732 0.16776 1.17436 0.81404 0.76291 0.56972 0.85608 0.82875 0.89178 0.05726 0.15740 0.23205 1.17432 0.81406 0.74946 0.53880 0.90579 0.90648 0.82866 0.15787 0.10577 0.18539 1.17427 0.81410 0.74574 0.51776 0.88752 0.92569 0.84695 0.07828 0.15652 0.22294 1.17444 0.81400 0.77823 0.30082 0.79519 0.95358 0.80049 0.03320 -0.08753 0.11813 1.17432 0.81428 0.75146 0.67999 0.96558 0.75599 0.93143 0.21153 0.08202 0.17459 0.50948 0.25954 0.50890 0.26482 0.51373 0.20985 0.51746 0.23438 0.51974 0.23561 0.52006 0.23995 0.51806 0.24038 0.51430 0.22550 0.50871 0.25030 0.51185 0.24980 0.50871 0.25048 0.51467 0.22928 0.51942 0.23428 0.51427 0.24149 0.51719 0.26049 0.51707 0.25994 -2.0273 1.2135 3.4020 4.1420 -130.8019 -123.5710 -126.5758 17.3194 10.8603 -4.4742 -3.8190 3.4119 0.4070 17.3194 10.8603 -4.4742 -167.9936 26.2838 80.1816 -93.8147 -6.0382 125.6175 -52.9789 10.8254 34.1913 17.5172 -11363.8501 -1203.2728 -1271.4248 782.7473 452.9613 330.8778 -110.8627 384.7452 -106.3403 -2024.1473 -2105.5233 -414.3387 -180.3791 128.6499 169.9272 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 0 281.65169999999983 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.344568 0.000000 2.710913 9.817348 0.000000 6.417665 6.593245 3.712076 0.000000 7.667741 5.779625 4.969373 1.526594 0.000000 4.599350 8.673695 2.483695 2.876929 4.403052 0.000000 4.011636 8.672079 1.393420 2.463203 3.869501 1.447768 0.000000 5.124507 7.698677 2.419666 1.400082 2.550933 2.490651 1.427907 0.000000 8.753321 4.251964 6.072020 2.570768 1.528336 5.230858 4.915233 3.716699 0.000000 6.784634 6.583424 4.220967 1.435858 2.566785 2.459904 2.828299 2.439718 3.107213 0.000000 4.096708 9.895249 2.874121 4.322807 5.849083 1.446937 2.486888 3.797698 6.645934 3.804421 0.000000 6.028159 7.667172 3.761081 2.468161 3.857081 1.432273 2.467985 2.833469 4.443262 1.395565 2.537697 0.000000 10.072215 3.687190 7.370190 3.722589 2.565908 6.332819 6.159161 4.980751 1.419553 3.986739 7.733312 5.351825 0.000000 8.673673 3.763286 6.116824 3.125107 2.563691 5.355618 5.053203 4.014153 1.415823 3.568356 6.674619 4.684078 2.429984 0.000000 2.787972 10.890561 2.447449 5.099734 6.591266 2.441416 2.795413 4.223223 7.509488 4.899462 1.400092 3.781351 8.699783 7.480782 0.000000 5.314495 10.289082 4.388038 5.302843 6.793096 2.580829 3.889779 5.070915 7.415580 4.423120 1.514087 3.027651 8.351412 7.434078 2.532663 0.000000 1.838852 10.780719 1.317940 4.776623 6.144378 2.760828 2.314432 3.610133 7.185709 4.989976 2.429747 4.189333 8.462176 7.165494 1.428266 3.831390 0.000000 11.149398 2.385153 8.479728 4.908670 3.866586 7.341785 7.264397 6.151136 2.465596 5.009145 8.689211 6.290609 1.407940 2.817201 9.702289 9.192536 9.530842 0.000000 9.896051 2.499693 7.410291 4.473494 3.870370 6.513930 6.349480 5.395896 2.468823 4.684574 7.756965 5.732140 2.821901 1.412601 8.619642 8.363542 8.393897 2.453109 0.000000 11.072806 1.404417 8.499863 5.215590 4.378818 7.423232 7.348603 6.326609 2.850689 5.305297 8.702277 6.458560 2.443335 2.443960 9.669011 9.200405 9.503223 1.416642 1.417785 0.000000 12.565938 1.464449 10.184927 7.301199 6.653484 9.128841 9.129611 8.263626 5.153735 7.287707 10.253427 8.229497 4.894310 4.300965 11.182343 10.629701 11.080953 3.725097 2.889359 2.452190 0.000000 7.499262 6.237115 4.890897 2.152405 1.107716 4.883920 4.037595 2.611530 2.171459 3.463903 6.294772 4.619509 3.219751 2.932890 6.832409 7.402898 6.161337 4.443499 4.243408 4.857020 7.028894 0.000000 8.206868 6.202703 5.535595 2.157929 1.108573 4.858919 4.427399 3.189476 2.154470 2.920767 6.279375 4.210830 2.619018 3.454652 7.069335 7.141982 6.675960 4.025219 4.622784 4.847095 7.244828 1.770069 0.000000 5.124689 8.016773 2.600107 2.182011 2.788714 3.465086 2.162198 1.095036 4.013226 3.448771 4.648000 3.927987 5.292838 4.291461 4.817471 6.016332 3.912280 6.475183 5.683129 6.641270 8.560975 2.387140 3.434032 0.000000 7.871644 5.924102 5.316708 2.185031 2.750796 3.452771 3.924293 3.425480 2.868532 1.096127 4.696733 2.163056 3.398069 3.454677 5.886363 5.069050 6.066762 4.304404 4.353971 4.717789 6.742384 3.812047 2.914211 4.350817 0.000000 6.688488 7.915471 4.663346 3.455858 4.723767 2.190504 3.465227 3.928545 5.118458 2.157574 2.785048 1.095203 5.851163 5.326689 4.168774 2.678953 4.872145 6.657294 6.200799 6.816094 8.460433 5.582257 4.983426 5.023163 2.483964 0.000000 10.359446 4.549805 7.650945 3.979915 2.769633 6.604472 6.436804 5.247241 2.180241 4.232334 8.006482 5.603193 1.097111 3.427628 8.982912 8.608540 8.747794 2.165232 3.918977 3.432787 5.853998 3.428448 2.358994 5.545533 3.607893 6.081698 0.000000 7.775685 4.660243 5.321526 2.916949 2.764530 4.812938 4.387654 3.462164 2.174779 3.496035 6.065546 4.400780 3.426784 1.096787 6.738124 6.939175 6.347478 3.913958 2.168809 3.433824 4.953294 2.934217 3.823120 3.689037 3.696038 5.142039 4.338489 0.000000 2.885341 11.851584 3.407888 6.181125 7.678972 3.450844 3.885932 5.313210 8.574196 5.905039 2.179859 4.704388 9.752680 8.506318 1.092612 2.767585 2.190647 10.728194 9.602150 10.662576 12.091806 7.923382 8.142148 5.874787 6.850306 4.925463 10.036556 7.746887 0.000000 6.000484 9.669259 4.904876 5.353687 6.787543 2.899343 4.256158 5.298035 7.186205 4.343509 2.175373 3.009612 8.084604 7.059316 3.269708 1.106113 4.477012 8.781611 7.841985 8.672609 9.920969 7.464429 7.218377 6.288303 4.852802 2.469313 8.443161 6.592686 3.540993 0.000000 5.233083 11.313328 4.882677 6.313297 7.821681 3.495103 4.656707 5.945604 8.475120 5.504805 2.169844 4.111826 9.440583 8.445352 2.630433 1.102189 4.053500 10.275884 9.364516 10.243337 11.592206 8.374549 8.181262 6.817700 6.170839 3.771709 9.702574 7.889644 2.402631 1.785978 0.000000 5.997268 10.376940 4.905026 5.358173 6.783065 2.903277 4.258179 5.300445 7.444421 4.353016 2.175403 3.019106 8.242527 7.647151 3.266498 1.106161 4.474916 9.122271 8.586728 9.282497 10.847782 7.480399 6.965048 6.289263 4.868955 2.482848 8.373832 7.288590 3.535765 1.779569 1.785823 0.000000 12.158817 2.563705 9.473132 5.836011 4.753584 8.252896 8.232409 7.119591 3.463471 5.854996 9.588829 7.128564 2.189091 3.911281 10.648864 10.013559 10.517661 1.094240 3.435816 2.166067 4.024724 5.335709 4.721126 7.448630 5.046262 7.409623 2.514213 5.007988 11.667803 9.595876 11.105179 9.862410 0.000000 10.022698 2.790713 7.689891 5.151451 4.734336 6.884658 6.729440 5.905073 3.451172 5.333757 8.021125 6.213977 3.916059 2.171262 8.816565 8.606393 8.600549 3.452230 1.094299 2.193288 2.586140 5.012614 5.584287 6.166585 5.102061 6.649864 5.013162 2.483970 9.747405 8.004688 9.547094 8.946239 4.347290 0.000000 13.653244 2.048272 11.273567 8.337704 7.651671 10.156926 10.201683 9.336884 6.134073 8.272172 11.264139 9.208674 5.718265 5.367539 12.223931 11.573294 12.157889 4.433198 3.962113 3.329009 1.099879 8.041340 8.175393 9.641275 7.659208 9.376431 6.598033 6.049929 13.119877 10.829198 12.531632 11.762820 4.492324 3.679911 0.000000 12.076070 2.134140 9.777512 7.075011 6.654070 8.598924 8.721233 8.002191 5.208058 6.911060 9.627118 7.707018 5.127923 4.226788 10.574943 9.910626 10.575605 4.098083 2.875144 2.778418 1.107662 7.113635 7.312627 8.399205 6.394412 7.855587 6.129066 4.744182 11.433495 9.136070 10.835778 10.171925 4.526542 2.376489 1.804577 0.000000 12.352320 2.133769 10.031164 7.335816 6.638691 9.237774 9.079637 8.166572 5.201715 7.516394 10.380173 8.475840 5.120280 4.224885 11.198144 10.890434 10.970703 4.091098 2.875978 2.775111 1.107548 6.843959 7.318375 8.334707 7.104847 8.826825 6.119528 4.746539 12.120008 10.226296 11.834123 11.183531 4.518448 2.383888 1.804590 1.809372 0.000000 0.6530450 0.0974323 0.0950737 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= 229 229 230 231 232 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= 13203 NPrTT= 66918 LenC2= 10820 LenP2D= 34327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1284.02072770578 -1284.08856779536 -0.067840089586 -1284.26927210567 -0.180704310309 -1283.56987563853 0.699396467141 -1284.27743630544 -0.707560666903 -1284.35690015675 -0.079463851314 -1284.35723618430 -0.000336027549 -1284.35740271281 -0.000166528515 -1284.35742454642 -0.000021833611 -1284.35741103894 0.000013507484 -1284.35741082135 0.000000217592 -1284.35741146680 -0.000000645450 -1284.35741169714 -0.000000230347 -1284.35741173578 -0.000000038639 -1284.35741173838 -0.000000002593 -1284.35741173856 -0.000000000183 -1284.35741173858 -0.000000000023 -1284.35741173861 -0.000000000028 -1284.35741174 18 1.279829628418e+03 -6.196538294167e+03 2.039388330333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.97609173e-01 4.77442232e-01 1.33843243e+00 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031215920 -0.025993659 -0.015801832 -0.009665735 0.002642198 0.005023594 -0.003051323 0.001099233 -0.000286306 -0.007691855 0.006729247 -0.001025112 -0.000487468 0.003419668 -0.015966953 0.000097035 0.002881914 0.004652406 0.004639763 -0.010400677 -0.011420540 0.015422335 -0.007776244 -0.000198906 0.002243326 0.005104669 -0.006317933 -0.011895986 0.000379269 -0.007460943 -0.006444918 0.005177932 0.002924923 0.014377652 0.001172828 0.011472102 0.001168894 0.004763890 -0.002017876 0.004107987 -0.003331481 -0.001398056 0.004397055 -0.006841816 -0.006851754 0.003252428 0.006079948 0.011322339 -0.026983505 0.019541550 0.009209037 0.000387756 -0.000416727 0.000158850 -0.000366586 -0.005067713 0.001872199 -0.006048199 0.012565111 0.000213659 -0.009666470 0.008971107 0.003271404 0.003831234 0.000664018 0.003444101 -0.002397170 -0.001635259 0.003156605 0.000133334 -0.000835627 -0.001626465 -0.002412751 0.002120478 0.001775090 -0.000361776 0.002255509 0.002758583 0.001288829 0.003921023 -0.002397959 0.002865697 -0.002206081 -0.001084829 0.002904934 0.000171330 0.002301040 -0.003199772 0.000321833 0.002238809 0.002550494 -0.002055771 -0.001233888 -0.001632960 0.003592247 0.000009176 -0.003754834 0.001461156 0.001853215 -0.001241836 -0.005964657 0.002402114 -0.001431303 -0.007614159 0.003054453 0.004571053 -0.006236387 0.005435254 -0.000721279 -0.008659901 -0.003459602 0.031215920 0.007419245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1284.36881526291 -1284.36913852539 -0.000323262484 -1284.36913878119 -0.000000255795 -1284.36907302458 0.000065756605 -1284.36906929798 0.000003726601 -1284.36907414438 -0.000004846401 -1284.36907407367 0.000000070714 -1284.36907416764 -0.000000093968 -1284.36907416949 -0.000000001858 -1284.36907416985 -0.000000000354 -1284.36907416987 -0.000000000018 -1284.36907416987 0.000000000000 -1284.36907417 12 1.278907274321e+03 -6.144277764201e+03 2.013746480529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -100.693789 -18.793968 -14.010003 -9.994163 -9.965961 -9.955346 -9.953164 -9.946765 -9.931502 -9.928413 -9.926967 -9.920039 -9.916132 -9.913955 -9.911664 -9.911633 -9.910883 -9.909388 -9.908766 -9.908177 -9.905008 -9.172789 -6.998352 -6.985270 -6.984347 -0.969313 -0.891600 -0.794960 -0.780424 -0.765684 -0.756506 -0.716488 -0.685845 -0.682264 -0.679473 -0.659299 -0.647526 -0.613332 -0.574951 -0.567469 -0.554473 -0.536248 -0.524572 -0.483283 -0.479572 -0.468312 -0.453133 -0.437315 -0.422561 -0.414711 -0.410353 -0.402807 -0.401876 -0.399137 -0.395608 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57.391733 57.398712 57.400428 57.386552 57.397926 57.393067 57.401544 57.380189 57.382882 80.068551 105.841518 561.938557 1.278907274321D+03 PT2840S 2018-02-28T18:19:46.000+01:00 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 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.010458 -0.259630 0.045240 0.594866 -0.760797 0.251416 -0.040789 -0.612042 0.529486 -0.391056 0.422841 -0.390355 -0.429991 -0.383081 -0.333709 -0.830667 -0.344348 -0.366609 -0.369763 0.319454 -0.541192 0.230981 0.226285 0.276417 0.248163 0.244644 0.239983 0.241570 0.260197 0.240984 0.238347 0.240808 0.256052 0.246297 0.244242 0.222310 0.222990 0.00000 -9.95535 -9.95316 -9.94677 -9.93150 -9.92841 -9.92697 -9.92004 -9.91613 -9.91396 -9.91166 -9.91163 -9.91088 -9.90939 -9.90877 -9.90818 -9.90501 -9.17279 -6.99835 -6.98527 -6.98435 -0.96931 -0.89160 -0.79496 -0.78042 -0.76568 -0.75651 -0.71649 -0.68585 -0.68226 -0.67947 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22400 0.97483 1.01005 1.09058 0.91925 1.79166 1.79606 1.79960 0.22829 0.22827 0.22768 0.78039 0.83304 0.88191 0.75376 0.85906 0.90737 1.13233 0.85936 0.94532 0.90170 1.12181 1.11077 1.19628 0.33633 0.29044 0.37166 1.15968 0.83036 0.88235 0.73972 0.92333 0.92801 1.09512 -0.10525 0.22274 0.26672 1.17443 0.81395 0.75791 0.40452 0.89290 0.80239 0.87468 -0.10470 0.02534 -0.19783 1.17421 0.81410 0.71791 0.74111 0.86236 0.93505 0.89913 0.10275 0.29069 0.18696 1.17432 0.81378 0.74960 0.49113 0.90367 0.83297 0.88177 -0.08008 0.08065 -0.10395 1.17438 0.81379 0.76270 0.40982 0.88538 0.80794 0.88473 0.03971 0.18363 0.07583 1.17436 0.81392 0.74936 0.59128 0.89535 0.82335 0.90285 0.18348 0.21540 0.23521 1.17438 0.81403 0.75148 0.39829 0.87703 0.88906 0.82062 -0.08131 -0.23091 0.06974 1.17438 0.81396 0.75007 0.57849 0.92144 0.81104 0.88062 0.14571 0.22288 0.09321 1.17445 0.81391 0.76207 0.37170 0.89837 0.79274 0.86938 -0.12155 0.10466 -0.05380 1.17436 0.81396 0.74871 0.58747 0.90143 0.81470 0.90355 0.05586 0.20466 0.18607 1.17440 0.81405 0.75136 0.55707 0.89076 0.90352 0.81558 0.09703 0.20360 0.22839 1.17438 0.81398 0.74906 0.57635 0.90394 0.89864 0.80959 0.14960 0.13746 0.17066 1.17435 0.81402 0.75055 0.54027 0.93257 0.82625 0.86848 0.20362 0.14528 0.04730 1.17417 0.81430 0.72196 0.73803 0.93725 0.92002 0.88088 0.25191 0.20937 0.16309 1.17445 0.81406 0.75662 0.60745 0.83923 0.80775 0.87638 0.05901 0.16718 0.21190 1.17435 0.81410 0.74870 0.54778 0.91602 0.88819 0.82273 0.14896 0.11332 0.17652 1.17432 0.81412 0.74593 0.53180 0.88751 0.90502 0.84440 0.04686 0.16553 0.23514 1.17448 0.81403 0.77606 0.32593 0.79036 0.92862 0.80707 0.02183 -0.05822 0.10882 1.17435 0.81432 0.74823 0.68679 0.97075 0.76567 0.89858 0.22440 0.09285 0.16239 0.51066 0.25547 0.50980 0.26353 0.51211 0.21459 0.51427 0.23997 0.51693 0.24199 0.51645 0.24986 0.51520 0.24691 0.51134 0.22959 0.50645 0.25371 0.51047 0.25289 0.50633 0.25334 0.51173 0.23844 0.51569 0.24407 0.51305 0.24154 0.51181 0.26805 0.51168 0.26679 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 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.049635 -0.266005 0.057206 0.556407 -0.724255 0.256142 -0.037907 -0.584554 0.517577 -0.391793 0.388074 -0.390765 -0.435758 -0.383662 -0.302694 -0.810993 -0.314037 -0.350669 -0.350637 0.311016 -0.538328 0.233869 0.226667 0.273294 0.245759 0.241077 0.233691 0.237887 0.259076 0.239831 0.236644 0.240328 0.249827 0.240246 0.245411 0.220135 0.221529 0.00000 -9.03427458e-01 5.17769414e-01 1.56093588e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2963 1.3160 3.9675 4.7693 -136.6897 -125.1527 -126.0761 17.8528 12.5438 -6.1737 -7.3835 4.1535 3.2301 17.8528 12.5438 -6.1737 -192.7064 15.9020 98.9041 -97.3844 0.4186 151.3478 -64.0286 10.2354 38.7772 22.1217 -12441.1687 -1092.5843 -1373.6076 837.7967 591.5524 331.0352 -108.4002 459.1608 -99.6898 -2150.2251 -2253.7219 -406.6835 -232.9073 157.6913 174.7885 0 -1284.3690742 4.201E-9 5.277E-5 -5.4894852,3.0880211,2.4014641,13.273117,9.3259881,-4.5899871 C01 [X(C18H16Cl1N1O1)] -0.9034275 0.5177694 1.5609359 @ -0.000045110 0.000047964 -0.000022789 -0.000113462 -0.000008271 0.000046361 -0.000202673 0.000064091 -0.000090495 -0.000025908 0.000004647 0.000026019 0.000005956 0.000047771 -0.000121946 -0.000031284 0.000042340 0.000068278 0.000150742 -0.000093056 -0.000110394 -0.000035313 0.000017965 0.000051921 0.000022094 -0.000003818 0.000017270 -0.000010975 -0.000011154 -0.000056089 -0.000069767 0.000028584 -0.000004110 0.000060879 -0.000024974 0.000021711 -0.000011201 -0.000011409 0.000003345 -0.000044953 0.000000029 0.000025425 -0.000025321 -0.000040510 -0.000149679 0.000057517 0.000010613 0.000089265 0.000180101 -0.000055110 0.000204715 0.000030479 -0.000052567 0.000026834 0.000033381 -0.000011074 -0.000024494 0.000068969 0.000054648 -0.000046394 -0.000009646 0.000027695 -0.000001984 0.000010486 0.000004003 0.000031375 -0.000027908 0.000006092 0.000063389 0.000007320 0.000008266 -0.000021201 0.000004017 0.000010262 0.000024125 -0.000005924 0.000002424 0.000003056 -0.000009055 0.000018427 0.000005942 -0.000002018 -0.000012985 0.000001441 0.000018081 0.000008207 0.000007957 -0.000014857 -0.000009952 -0.000019617 0.000000769 -0.000028841 -0.000029439 -0.000010265 -0.000010070 -0.000016843 -0.000006691 0.000020089 0.000009275 0.000019549 -0.000005816 -0.000004607 0.000000057 -0.000002646 -0.000002108 0.000021292 -0.000017828 0.000006046 0.000010643 -0.000024036 -0.000011561 281.65169999999983 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000269137 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.65169999999983 0 1 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21918.inp" -scrdir="/scratch/" chk=000269137-Freq.chk nprocshared=4 mem=3GB #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 000269137 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000241 0.000061 0.043521 0.013426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.2549354321 250 580 250 78 78 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 0 281.65169999999983 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.344569 0.000000 2.710913 9.817348 0.000000 6.417665 6.593245 3.712076 0.000000 7.667741 5.779625 4.969373 1.526594 0.000000 4.599350 8.673695 2.483696 2.876930 4.403052 0.000000 4.011637 8.672079 1.393420 2.463203 3.869501 1.447768 0.000000 5.124508 7.698677 2.419666 1.400082 2.550933 2.490652 1.427907 0.000000 8.753322 4.251964 6.072020 2.570769 1.528336 5.230858 4.915233 3.716699 0.000000 6.784634 6.583424 4.220967 1.435858 2.566784 2.459904 2.828298 2.439718 3.107214 0.000000 4.096708 9.895250 2.874122 4.322807 5.849083 1.446936 2.486888 3.797698 6.645934 3.804421 0.000000 6.028159 7.667173 3.761080 2.468162 3.857081 1.432272 2.467984 2.833470 4.443263 1.395565 2.537696 0.000000 10.072215 3.687190 7.370189 3.722589 2.565908 6.332819 6.159160 4.980751 1.419552 3.986738 7.733311 5.351825 0.000000 8.673673 3.763286 6.116824 3.125107 2.563692 5.355618 5.053203 4.014153 1.415823 3.568356 6.674619 4.684078 2.429984 0.000000 2.787972 10.890561 2.447449 5.099734 6.591265 2.441415 2.795412 4.223223 7.509488 4.899461 1.400091 3.781350 8.699782 7.480782 0.000000 5.314495 10.289082 4.388038 5.302843 6.793096 2.580829 3.889778 5.070915 7.415580 4.423119 1.514086 3.027651 8.351412 7.434078 2.532662 0.000000 1.838853 10.780719 1.317940 4.776623 6.144378 2.760828 2.314432 3.610133 7.185709 4.989975 2.429747 4.189332 8.462175 7.165494 1.428266 3.831389 0.000000 11.149398 2.385152 8.479728 4.908670 3.866586 7.341785 7.264397 6.151136 2.465596 5.009146 8.689212 6.290610 1.407941 2.817201 9.702289 9.192536 9.530842 0.000000 9.896052 2.499693 7.410291 4.473494 3.870370 6.513930 6.349480 5.395896 2.468823 4.684574 7.756965 5.732140 2.821901 1.412601 8.619642 8.363542 8.393897 2.453109 0.000000 11.072806 1.404417 8.499863 5.215590 4.378818 7.423232 7.348603 6.326609 2.850689 5.305296 8.702277 6.458560 2.443335 2.443960 9.669010 9.200404 9.503223 1.416642 1.417784 0.000000 12.565937 1.464449 10.184926 7.301199 6.653483 9.128841 9.129610 8.263625 5.153734 7.287706 10.253426 8.229496 4.894310 4.300964 11.182342 10.629700 11.080952 3.725097 2.889359 2.452190 0.000000 7.499263 6.237115 4.890896 2.152404 1.107716 4.883921 4.037595 2.611529 2.171458 3.463902 6.294772 4.619509 3.219751 2.932890 6.832409 7.402897 6.161337 4.443499 4.243407 4.857020 7.028893 0.000000 8.206868 6.202703 5.535594 2.157928 1.108573 4.858919 4.427398 3.189475 2.154471 2.920766 6.279374 4.210830 2.619018 3.454652 7.069334 7.141981 6.675959 4.025220 4.622785 4.847095 7.244828 1.770069 0.000000 5.124689 8.016774 2.600106 2.182010 2.788714 3.465086 2.162198 1.095036 4.013227 3.448771 4.648000 3.927987 5.292839 4.291462 4.817470 6.016331 3.912279 6.475183 5.683130 6.641270 8.560976 2.387140 3.434032 0.000000 7.871644 5.924103 5.316708 2.185032 2.750796 3.452771 3.924293 3.425480 2.868533 1.096127 4.696732 2.163056 3.398069 3.454678 5.886362 5.069049 6.066762 4.304404 4.353972 4.717790 6.742385 3.812047 2.914211 4.350817 0.000000 6.688489 7.915471 4.663346 3.455859 4.723767 2.190504 3.465227 3.928546 5.118458 2.157574 2.785048 1.095203 5.851162 5.326689 4.168774 2.678953 4.872145 6.657294 6.200799 6.816093 8.460432 5.582257 4.983426 5.023163 2.483964 0.000000 10.359446 4.549805 7.650944 3.979915 2.769632 6.604472 6.436804 5.247241 2.180240 4.232334 8.006481 5.603192 1.097110 3.427628 8.982911 8.608539 8.747793 2.165233 3.918977 3.432787 5.853997 3.428447 2.358994 5.545533 3.607893 6.081697 0.000000 7.775686 4.660243 5.321526 2.916949 2.764530 4.812938 4.387654 3.462164 2.174779 3.496035 6.065547 4.400780 3.426784 1.096788 6.738124 6.939174 6.347478 3.913958 2.168809 3.433824 4.953294 2.934217 3.823120 3.689038 3.696038 5.142039 4.338489 0.000000 2.885342 11.851584 3.407889 6.181124 7.678972 3.450844 3.885932 5.313210 8.574196 5.905038 2.179859 4.704387 9.752679 8.506318 1.092612 2.767585 2.190647 10.728194 9.602150 10.662576 12.091805 7.923382 8.142147 5.874786 6.850305 4.925462 10.036555 7.746887 0.000000 6.000484 9.669259 4.904876 5.353688 6.787543 2.899343 4.256158 5.298036 7.186206 4.343509 2.175373 3.009612 8.084604 7.059316 3.269708 1.106114 4.477012 8.781611 7.841986 8.672608 9.920968 7.464429 7.218377 6.288303 4.852802 2.469313 8.443160 6.592686 3.540992 0.000000 5.233083 11.313329 4.882678 6.313297 7.821681 3.495103 4.656707 5.945605 8.475120 5.504805 2.169844 4.111826 9.440583 8.445352 2.630433 1.102189 4.053500 10.275885 9.364517 10.243337 11.592205 8.374549 8.181262 6.817700 6.170838 3.771709 9.702574 7.889644 2.402630 1.785978 0.000000 5.997268 10.376940 4.905027 5.358173 6.783065 2.903277 4.258179 5.300446 7.444422 4.353016 2.175403 3.019106 8.242527 7.647151 3.266498 1.106161 4.474915 9.122271 8.586728 9.282497 10.847782 7.480400 6.965047 6.289263 4.868955 2.482848 8.373832 7.288591 3.535764 1.779569 1.785823 0.000000 12.158818 2.563705 9.473132 5.836011 4.753583 8.252896 8.232408 7.119592 3.463471 5.854996 9.588829 7.128564 2.189091 3.911281 10.648863 10.013559 10.517661 1.094240 3.435816 2.166067 4.024724 5.335709 4.721127 7.448630 5.046263 7.409622 2.514214 5.007988 11.667803 9.595876 11.105179 9.862410 0.000000 10.022698 2.790714 7.689891 5.151451 4.734336 6.884658 6.729440 5.905073 3.451172 5.333756 8.021125 6.213978 3.916060 2.171262 8.816565 8.606392 8.600549 3.452229 1.094300 2.193288 2.586139 5.012614 5.584288 6.166586 5.102062 6.649864 5.013162 2.483970 9.747405 8.004688 9.547094 8.946240 4.347291 0.000000 13.653244 2.048272 11.273568 8.337704 7.651671 10.156925 10.201683 9.336884 6.134073 8.272172 11.264139 9.208675 5.718265 5.367539 12.223930 11.573294 12.157889 4.433198 3.962113 3.329009 1.099880 8.041340 8.175393 9.641276 7.659209 9.376430 6.598033 6.049929 13.119877 10.829198 12.531632 11.762820 4.492324 3.679911 0.000000 12.076071 2.134141 9.777513 7.075012 6.654070 8.598924 8.721233 8.002192 5.208058 6.911060 9.627118 7.707019 5.127923 4.226788 10.574943 9.910626 10.575605 4.098083 2.875145 2.778418 1.107661 7.113634 7.312627 8.399206 6.394413 7.855586 6.129066 4.744182 11.433495 9.136070 10.835778 10.171925 4.526542 2.376489 1.804577 0.000000 12.352320 2.133769 10.031164 7.335815 6.638691 9.237774 9.079636 8.166572 5.201715 7.516393 10.380173 8.475840 5.120280 4.224884 11.198143 10.890433 10.970703 4.091097 2.875978 2.775111 1.107548 6.843958 7.318375 8.334707 7.104847 8.826824 6.119528 4.746539 12.120008 10.226295 11.834123 11.183530 4.518448 2.383887 1.804589 1.809372 0.000000 C18H16ClNO 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 0 281.65169999999983 AuxInfo=1/0/N:16,21,13,14,10,18,19,12,15,5,8,11,9,4,20,6,7,17,1,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:37ClON2C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s3s6;s4s7;s5;s4;s6;s6s10;s9;s9;s11;s11;s1s3s15;s13;s14;s2s18s19;s2;s5;s5;s8;s10;s12;s13;s14;s15;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6530451 0.0974323 0.0950737 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= 13203 NPrTT= 66918 LenC2= 10820 LenP2D= 34327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1284.06206554101 -1284.10653364853 -0.044468107521 -1284.27255624861 -0.166022600079 -1283.64640732758 0.626148921032 -1284.30473041472 -0.658323087140 -1284.36569125632 -0.060960841606 -1284.36866613495 -0.002974878628 -1284.36886932155 -0.000203186604 -1284.36891735822 -0.000048036670 -1284.36907006482 -0.000152706592 -1284.36907333571 -0.000003270894 -1284.36907133448 0.000002001227 -1284.36907533522 -0.000004000743 -1284.36907540874 -0.000000073513 -1284.36907541071 -0.000000001968 -1284.36907541079 -0.000000000081 -1284.36907541078 0.000000000004 -1284.36907541077 0.000000000010 -1284.36907541 18 1.278907272762e+03 -6.144277552956e+03 2.013746269352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 7.54D+02 1.44D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.49D+02 2.89D+00. 111 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.69D-01 1.29D-01. 111 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.06D-03 4.22D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.83D-07 3.56D-05. 15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.37D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.40D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.729 -18.003 179.494 27.824 0.169 160.360 598.029 -55.508 359.456 92.187 -5.891 306.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3824.300S 2018-02-28T18:35:57.000+01:00 -100.69379 -18.79397 -14.01000 -9.99416 -9.96596 -9.95535 -9.95317 -9.94677 -9.93151 -9.92842 -9.92697 -9.92005 -9.91614 -9.91395 -9.91166 -9.91163 -9.91089 -9.90939 -9.90877 -9.90817 -9.90500 -9.17279 -6.99835 -6.98527 -6.98435 -0.96932 -0.89160 -0.79496 -0.78042 -0.76569 -0.75651 -0.71649 -0.68585 -0.68227 -0.67947 -0.65930 -0.64753 -0.61333 -0.57495 -0.56747 -0.55447 -0.53625 -0.52457 -0.48328 -0.47957 -0.46831 -0.45313 -0.43732 -0.42256 -0.41471 -0.41036 -0.40281 -0.40188 -0.39914 -0.39561 -0.38112 -0.37882 -0.37467 -0.37221 -0.36030 -0.35655 -0.35164 -0.33739 -0.33066 -0.32278 -0.31821 -0.31231 -0.30825 -0.28068 -0.27534 -0.27397 -0.26703 -0.26172 -0.23072 -0.22623 -0.22316 -0.21655 -0.19170 -0.09011 -0.05896 -0.04264 -0.02987 -0.02300 -0.01071 0.02768 0.04174 0.07611 0.08504 0.09042 0.09228 0.10071 0.10491 0.10806 0.11770 0.12809 0.13384 0.14057 0.14445 0.14920 0.15001 0.15339 0.15666 0.16108 0.16534 0.16585 0.17043 0.18085 0.18341 0.19673 0.20420 0.20983 0.21399 0.22516 0.22842 0.23043 0.23699 0.24890 0.26161 0.26555 0.26991 0.27882 0.28046 0.29108 0.29419 0.29617 0.29836 0.30934 0.31346 0.31472 0.32075 0.33521 0.33914 0.34249 0.34658 0.35160 0.35833 0.36394 0.36955 0.37276 0.37726 0.38150 0.39089 0.39408 0.39925 0.40295 0.40413 0.41245 0.41562 0.41817 0.42489 0.43524 0.43765 0.44250 0.44612 0.46148 0.47223 0.48253 0.48551 0.50803 0.51326 0.53214 0.53315 0.54295 0.54360 0.55806 0.58722 0.60182 0.60791 0.61817 0.62845 0.63906 0.64912 0.66106 0.66334 0.67874 0.70211 0.70853 0.71949 0.72315 0.74556 0.75852 0.76656 0.78059 0.78275 0.80858 0.81434 0.83318 0.86065 0.86523 0.88447 0.89825 0.91405 0.93926 0.95440 0.95701 0.97358 0.98863 0.99377 1.01559 1.03017 1.03621 1.04346 1.04802 1.05653 1.06358 1.06480 1.08113 1.09131 1.11465 1.13806 1.14210 1.17345 1.17935 1.19888 1.21158 1.28783 1.30970 1.33143 1.37499 1.38084 1.40673 1.45093 1.47671 1.47868 1.78615 5.88444 5.90810 5.92027 8.83240 22.26810 22.33934 22.46084 22.50950 22.51871 22.53628 22.57593 22.58174 22.60072 22.61571 22.63283 22.66405 22.68639 22.71696 22.73762 22.74314 22.77844 22.78562 31.53988 41.55747 217.73524 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 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.049586 -0.266019 0.057300 0.556356 -0.724306 0.256130 -0.038156 -0.584377 0.517724 -0.391793 0.388101 -0.390736 -0.435826 -0.383711 -0.302689 -0.810929 -0.314084 -0.350730 -0.350810 0.311231 -0.538380 0.233886 0.226679 0.273248 0.245786 0.241069 0.233702 0.237862 0.259083 0.239804 0.236621 0.240291 0.249843 0.240300 0.245415 0.220148 0.221554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C C C C C C C C C -0.049586 -0.266019 0.057300 0.556356 -0.263741 0.256130 -0.038156 -0.311129 0.517724 -0.146007 0.388101 -0.149667 -0.202124 -0.145849 -0.043605 -0.094213 -0.314084 -0.100888 -0.110511 0.311231 0.148737 0.00000 -1.05550994e+00 1.53736124e+00 2.08012138e-01 3.45729323e+02 -1.80027601e+01 1.79493934e+02 2.78236148e+01 1.68716743e-01 1.60360328e+02 -3.9923 -2.4224 -0.0015 -0.0006 0.0014 3.2445 12.8437 23.1352 30.3059 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 12.8133 23.0603 30.3029 80.2503 93.6962 100.8845 134.0804 142.5660 161.2131 185.3735 208.4396 226.8101 244.4857 261.5369 278.9220 291.3944 317.9584 343.6961 349.6932 414.1006 423.9354 439.1996 489.4830 498.3644 506.2571 515.5931 538.5577 562.8942 590.5963 598.3172 631.6707 661.2943 700.2024 720.2372 732.7822 755.0816 786.2543 810.3977 817.1141 827.5692 846.6696 864.2628 869.9126 905.1495 929.1948 944.2554 961.7300 965.9823 979.2612 985.2043 988.5108 1003.7238 1043.3424 1064.1283 1090.4560 1110.6861 1111.8520 1155.1594 1167.2062 1175.3946 1179.1999 1183.8421 1210.8196 1231.1082 1243.4956 1272.1451 1289.3703 1300.4317 1314.8142 1346.1968 1381.5359 1387.6985 1401.0528 1417.6761 1431.3100 1435.4406 1440.9600 1462.8433 1465.4568 1467.4655 1471.7951 1473.1873 1502.6252 1512.4765 1553.9333 1579.4449 1584.7341 1623.4873 1629.0298 2958.8451 2974.2812 2980.9725 3021.8414 3046.2320 3058.3766 3097.2085 3121.6897 3124.1191 3126.3866 3129.1315 3149.9519 3154.1670 3159.7539 3166.7082 3173.6247 6.6624 3.9125 4.3502 3.6925 7.0096 3.7651 5.8848 1.1656 5.1560 2.8744 3.3375 1.3266 3.0713 4.0678 4.0769 5.6820 5.5098 2.5963 5.6427 2.9377 4.7292 3.2067 4.3061 4.1783 4.4831 4.0300 3.4398 3.7662 7.2408 5.4476 6.6914 4.0606 3.3471 4.5171 5.3457 3.5520 3.4125 3.1168 1.5199 1.3997 1.8898 7.1880 1.3626 1.6047 2.0175 1.6646 1.5010 1.7785 1.4072 1.8763 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