Gaussian 09 GINC-KIMIK2029 CBGUSER 000247120 EM64L-G09RevD.01 28-Jan-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 207.59149999999994 0 1 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9035.inp" -scrdir="/scratch/" chk=000247120.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 000247120 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 35 16 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 34.9688527 15.9949146 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 3 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 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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 4 28 4 5 9 16 6 17 7 18 19 8 20 21 8 22 23 24 25 10 26 27 11 12 13 29 14 30 15 31 15 32 1.7285 1.4469 0.9724 1.5463 1.539 1.5425 1.1188 1.5364 1.1109 1.5337 1.1077 1.1062 1.5327 1.1045 1.1085 1.5349 1.1076 1.1062 1.1072 1.1065 1.5017 1.1157 1.107 1.406 1.4043 1.3959 1.0905 1.3975 1.0889 1.397 1.0895 1.3956 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 9 2 2 2 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 10 10 26 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 28 5 9 16 9 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 13 14 14 110.9473 109.5034 109.903 107.8121 111.6855 109.3307 108.5185 104.0618 109.6004 107.535 112.1534 111.779 111.3417 111.3573 109.3495 110.2236 109.9492 109.9891 105.8216 110.6422 110.4656 109.2879 110.2817 110.1766 105.8769 111.3935 109.7957 109.8404 109.8085 109.934 105.9225 111.177 109.938 109.7899 109.8694 109.9489 105.9863 111.836 108.3009 110.3724 109.9392 111.1019 105.033 119.9387 120.4899 119.5714 120.5214 119.7355 119.7431 120.5 120.0181 119.4819 118.6792 120.7247 120.5961 118.6946 120.6801 120.6253 118.971 118.9956 122.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 2 2 2 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 26 26 27 27 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 32 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 17 2 6 17 2 6 17 2 6 17 7 18 19 7 18 19 7 18 19 10 26 27 10 26 27 10 26 27 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 12 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 1 14 1 14 1 13 1 13 -173.7726 -53.6508 67.5242 174.5518 56.1688 -69.6917 -62.4139 179.203 53.3425 55.6932 -62.6899 171.4496 -56.0029 -177.7112 66.3559 -177.9747 60.317 -55.6159 61.9115 -59.7968 -175.7297 168.2054 46.908 -67.5633 -70.053 168.6496 54.1782 50.5363 -70.7611 174.7675 -171.0945 66.4964 -49.6057 -56.0418 -178.4509 65.447 70.0567 -52.3524 -168.4545 56.6416 -65.2169 178.6896 178.001 56.1425 -59.951 -65.8523 172.2892 56.1957 55.0456 -66.8427 176.9333 177.5621 55.6738 -60.5501 -65.9174 172.1944 55.9704 -55.7645 66.1636 -177.5598 66.0866 -171.9853 -55.7087 -177.7584 -55.8303 60.4463 -77.2005 102.7921 43.1449 -136.8626 158.9774 -21.0301 179.9746 -0.0558 -0.018 179.9516 179.9735 0.0188 -0.0339 -179.9886 0.0251 179.9604 -179.9445 -0.0091 0.0768 -179.8933 -179.9683 0.0616 179.997 0.0198 0.0615 -179.9157 179.9524 -0.0704 -0.0775 179.8997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7461 LenP2D= 24719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.70D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00384 0.00487 0.00499 0.00584 0.01061 0.01500 0.01858 0.01906 0.02030 0.02068 0.02080 0.02110 0.02132 0.02136 0.02137 0.02141 0.03566 0.03732 0.04069 0.04106 0.04356 0.04627 0.04786 0.04840 0.04853 0.05366 0.05498 0.05577 0.06104 0.06313 0.07454 0.08025 0.08071 0.08119 0.08297 0.08755 0.09282 0.09660 0.12031 0.12880 0.13462 0.14971 0.15852 0.15978 0.16002 0.16022 0.16067 0.17542 0.18196 0.18725 0.20439 0.21999 0.22442 0.23540 0.24947 0.25004 0.26689 0.27498 0.27684 0.28053 0.28362 0.28921 0.29568 0.30534 0.31805 0.32111 0.32555 0.32687 0.32825 0.32865 0.32906 0.32947 0.32967 0.33030 0.33120 0.33215 0.33311 0.34761 0.34887 0.34935 0.35271 0.39331 0.41596 0.41709 0.45083 0.46216 0.46577 0.48558 0.53252 RFO step: Lambda=-9.66447676D-08. 1 2 3 0.00234169 0.00000305 0.00000000 0.00000176 0.00000006 0.00000006 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 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 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 3.45679 2.79611 1.87183 2.91470 2.93013 2.94586 2.09935 2.91676 2.10916 2.92212 2.09016 2.10028 2.92487 2.09765 2.09488 2.92217 2.09633 2.09188 2.09741 2.09114 2.87234 2.08842 2.09469 2.68453 2.68032 2.66915 2.07254 2.67274 2.07209 2.66151 2.06742 2.65814 2.06719 1.89920 1.91933 1.93677 1.86172 1.95967 1.89654 1.88644 1.86051 1.93838 1.90991 1.95432 1.90043 1.89951 1.96055 1.90690 1.90239 1.92492 1.90550 1.86076 1.94520 1.91567 1.88912 1.92394 1.91751 1.87057 1.93877 1.90761 1.91990 1.90742 1.92343 1.86515 1.93038 1.91181 1.91776 1.90717 1.93164 1.86382 1.97421 1.87314 1.89506 1.92473 1.92020 1.87316 2.09989 2.12360 2.05955 2.12044 2.08433 2.07838 2.12137 2.08579 2.07601 2.07038 2.11059 2.10219 2.06955 2.11077 2.10286 2.07896 2.07915 2.12507 -3.07128 -0.93811 1.15936 3.08229 0.95919 -1.14211 -1.02205 3.13804 1.03674 1.02874 -1.09435 3.08753 -0.95817 -3.10014 1.15598 -3.12379 1.01743 -1.00964 1.07365 -1.06832 -3.09538 2.95006 0.82317 -1.19645 -1.17723 2.97907 0.95944 0.91441 -1.21248 3.05108 -3.05900 1.08770 -0.94848 -0.98128 -3.11777 1.12924 1.12055 -1.01594 -3.05211 0.97105 -1.13502 3.10546 3.10281 0.99674 -1.04596 -1.14132 3.03579 0.99309 0.96997 -1.13319 3.10768 3.10170 0.99853 -1.04378 -1.12387 3.05615 1.01383 -0.96177 1.14416 -3.09135 1.14441 -3.03284 -0.98517 -3.09414 -0.98820 1.05947 -1.31190 1.81153 0.78579 -2.37397 2.84869 -0.31106 3.12014 -0.03032 -0.00395 3.12878 -3.12064 0.02484 0.00319 -3.13451 0.00081 3.13636 -3.13194 0.00361 0.00068 -3.13930 3.13840 -0.00158 3.14067 0.00327 0.00509 -3.13231 -3.14140 -0.00400 -0.00142 3.13598 -0.00006 -0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 -0.00016 0.00008 -0.00003 -0.00005 -0.00006 -0.00002 -0.00006 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00005 0.00001 0.00003 0.00003 0.00010 -0.00001 -0.00002 -0.00001 0.00008 -0.00001 0.00011 -0.00002 0.00003 -0.00003 0.00001 -0.00003 0.00029 0.00009 0.00007 -0.00005 -0.00017 0.00001 0.00004 -0.00025 0.00001 0.00006 0.00008 0.00007 0.00003 -0.00002 -0.00003 0.00006 0.00000 0.00007 -0.00008 0.00006 -0.00001 0.00000 -0.00002 0.00006 -0.00010 0.00007 0.00001 0.00002 0.00004 -0.00001 -0.00014 0.00006 -0.00002 0.00005 0.00007 -0.00004 -0.00013 0.00002 0.00010 0.00010 0.00003 0.00002 -0.00028 -0.00003 -0.00012 0.00015 -0.00009 -0.00003 0.00012 -0.00007 -0.00004 0.00012 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00004 -0.00005 0.00009 -0.00020 -0.00026 -0.00017 -0.00033 -0.00023 -0.00036 -0.00043 -0.00033 -0.00047 -0.00037 -0.00027 -0.00040 0.00014 0.00017 0.00025 0.00010 0.00012 0.00021 0.00014 0.00017 0.00025 0.00035 0.00023 0.00046 0.00040 0.00028 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0.00316 0.00024 0.00020 -0.00015 -0.00018 -0.00024 -0.00041 0.00014 -0.00003 0.00005 0.00008 0.00009 0.00012 -0.00004 -0.00011 0.00013 0.00006 0.00000 0.00006 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00002 -0.00022 -0.00012 0.00006 0.00006 -0.00021 -0.00005 -0.00007 -0.00004 -0.00009 0.00002 -0.00001 -0.00011 0.00003 0.00003 -0.00013 0.00005 0.00005 0.00004 0.00004 0.00015 0.00009 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00007 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00043 0.00028 -0.00006 -0.00037 -0.00015 0.00012 0.00018 -0.00012 0.00006 0.00010 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00006 -0.00001 0.00006 -0.00013 0.00014 -0.00008 -0.00013 -0.00002 0.00014 -0.00006 0.00010 -0.00001 0.00012 0.00000 -0.00004 -0.00017 0.00010 0.00004 -0.00005 0.00009 -0.00003 -0.00016 0.00028 0.00019 0.00007 -0.00013 -0.00007 -0.00036 0.00001 -0.00016 0.00016 -0.00011 0.00001 0.00009 -0.00010 -0.00006 0.00016 0.00001 0.00005 -0.00006 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00005 -0.00092 -0.00096 -0.00087 -0.00049 -0.00049 -0.00045 -0.00053 -0.00053 -0.00050 -0.00057 -0.00057 -0.00054 0.00044 0.00045 0.00058 0.00042 0.00043 0.00057 0.00022 0.00023 0.00036 -0.00121 -0.00135 -0.00107 -0.00101 -0.00115 -0.00087 -0.00084 -0.00098 -0.00070 0.00049 0.00047 0.00066 0.00038 0.00036 0.00055 0.00034 0.00032 0.00051 -0.00032 -0.00038 -0.00023 -0.00033 -0.00039 -0.00024 -0.00046 -0.00052 -0.00037 -0.00010 -0.00029 -0.00010 -0.00011 -0.00031 -0.00011 -0.00011 -0.00031 -0.00012 0.00009 0.00026 0.00010 0.00014 0.00031 0.00015 -0.00010 0.00007 -0.00008 0.00392 0.00440 0.00426 0.00474 0.00370 0.00418 0.00038 0.00033 -0.00008 -0.00013 -0.00038 -0.00064 0.00009 -0.00018 0.00003 0.00005 0.00008 0.00010 -0.00004 -0.00011 0.00022 0.00015 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00010 0.00006 3.45677 2.79589 1.87171 2.91476 2.93019 2.94566 2.09930 2.91670 2.10912 2.92203 2.09018 2.10027 2.92476 2.09769 2.09491 2.92204 2.09637 2.09193 2.09745 2.09118 2.87249 2.08851 2.09472 2.68454 2.68029 2.66915 2.07251 2.67280 2.07207 2.66154 2.06744 2.65815 2.06721 1.89963 1.91961 1.93671 1.86136 1.95952 1.89666 1.88661 1.86039 1.93844 1.91001 1.95432 1.90040 1.89950 1.96058 1.90688 1.90245 1.92491 1.90556 1.86063 1.94535 1.91560 1.88899 1.92392 1.91764 1.87051 1.93887 1.90760 1.92001 1.90743 1.92339 1.86497 1.93049 1.91185 1.91771 1.90725 1.93161 1.86366 1.97449 1.87333 1.89513 1.92459 1.92013 1.87280 2.09990 2.12344 2.05971 2.12033 2.08435 2.07848 2.12128 2.08573 2.07617 2.07039 2.11064 2.10214 2.06954 2.11080 2.10285 2.07891 2.07915 2.12512 -3.07220 -0.93907 1.15849 3.08180 0.95871 -1.14256 -1.02258 3.13751 1.03624 1.02817 -1.09493 3.08699 -0.95774 -3.09969 1.15656 -3.12337 1.01786 -1.00907 1.07387 -1.06809 -3.09502 2.94885 0.82182 -1.19753 -1.17824 2.97791 0.95857 0.91357 -1.21346 3.05038 -3.05851 1.08817 -0.94782 -0.98090 -3.11741 1.12979 1.12089 -1.01562 -3.05160 0.97073 -1.13540 3.10523 3.10249 0.99636 -1.04620 -1.14178 3.03527 0.99272 0.96988 -1.13349 3.10758 3.10159 0.99822 -1.04390 -1.12399 3.05584 1.01372 -0.96169 1.14442 -3.09125 1.14455 -3.03253 -0.98501 -3.09423 -0.98813 1.05939 -1.30798 1.81593 0.79005 -2.36923 2.85239 -0.30688 3.12051 -0.02999 -0.00403 3.12865 -3.12103 0.02420 0.00327 -3.13468 0.00085 3.13641 -3.13186 0.00370 0.00064 -3.13940 3.13861 -0.00143 3.14064 0.00328 0.00505 -3.13231 -3.14137 -0.00401 -0.00132 3.13604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.009091 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.231651e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 4 28 4 5 9 16 6 17 7 18 19 8 20 21 8 22 23 24 25 10 26 27 11 12 13 29 14 30 15 31 15 32 1.8293 1.4796 0.9905 1.5424 1.5506 1.5589 1.1109 1.5435 1.1161 1.5463 1.1061 1.1114 1.5478 1.11 1.1086 1.5463 1.1093 1.107 1.1099 1.1066 1.52 1.1051 1.1085 1.4206 1.4184 1.4125 1.0967 1.4144 1.0965 1.4084 1.094 1.4066 1.0939 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 4 5 5 9 2 2 2 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 3 10 10 26 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 28 5 9 16 9 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 26 27 26 27 27 11 12 12 13 29 29 14 30 30 15 31 31 15 32 32 13 14 14 108.8164 109.9695 110.9689 106.6688 112.2808 108.6637 108.0848 106.5991 111.0608 109.43 111.9742 108.8867 108.8339 112.3314 109.2573 108.9991 110.29 109.177 106.6139 111.452 109.7599 108.2388 110.2338 109.8651 107.1759 111.0835 109.2982 110.0019 109.2873 110.2044 106.865 110.6028 109.5389 109.8797 109.2727 110.675 106.7888 113.114 107.323 108.5792 110.2786 110.0194 107.3239 120.3151 121.6735 118.0035 121.4921 119.4235 119.0826 121.5456 119.5072 118.9468 118.6242 120.9281 120.4468 118.5767 120.938 120.4853 119.1154 119.1268 121.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 28 28 28 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 2 2 2 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 26 26 27 27 9 9 12 12 9 9 11 11 10 10 29 29 10 10 30 30 11 11 31 31 12 12 32 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 17 2 6 17 2 6 17 2 6 17 7 18 19 7 18 19 7 18 19 10 26 27 10 26 27 10 26 27 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 12 11 12 11 12 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 1 14 1 14 1 13 1 -175.9716 -53.7495 66.4267 176.6021 54.9578 -65.4379 -58.5592 179.7965 59.4009 58.9424 -62.7019 176.9024 -54.8992 -177.6247 66.2329 -178.9801 58.2945 -57.848 61.5154 -61.21 -177.3525 169.026 47.1644 -68.5518 -67.4503 170.688 54.9719 52.3916 -69.47 174.8138 -175.2677 62.3204 -54.3437 -56.2235 -178.6353 64.7006 64.2029 -58.2089 -174.8731 55.637 -65.032 177.93 177.7782 57.1091 -59.9289 -65.3929 173.938 56.9 55.5753 -64.9271 178.0569 177.7141 57.2117 -59.8044 -64.3931 175.1045 58.0884 -55.1055 65.5556 -177.1214 65.57 -173.7689 -56.4459 -177.2809 -56.6198 60.7032 -75.1662 103.793 45.0222 -136.0186 163.2181 -17.8227 178.7706 -1.7373 -0.2262 179.2659 -178.7997 1.4235 0.1826 -179.5942 0.0466 179.7005 -179.4472 0.2067 0.039 -179.8684 179.817 -0.0904 179.9473 0.1875 0.2917 -179.468 -179.9891 -0.2294 -0.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.59149999999994 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.380343 0.000000 6.736872 2.360523 0.000000 8.223366 1.446932 1.546348 0.000000 6.830581 3.734236 1.538952 2.519641 0.000000 9.168576 2.438328 2.557988 1.536355 2.966070 0.000000 7.928137 4.215062 2.537645 2.944193 1.533672 2.530788 0.000000 9.216497 3.787134 2.981266 2.523843 2.534868 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0.18054 1.17438 0.81391 0.75732 0.37832 0.89762 0.84762 0.85011 -0.11344 -0.05282 -0.07979 1.17436 0.81400 0.75231 0.54014 0.90271 0.86656 0.86033 0.10302 0.22248 0.15991 1.17437 0.81401 0.75334 0.53435 0.90224 0.85817 0.86828 0.09741 0.17538 0.23503 1.17435 0.81405 0.75176 0.51010 0.90792 0.85236 0.87221 0.04845 0.10037 0.19102 1.17435 0.81405 0.75150 0.50859 0.91082 0.86860 0.85330 0.07570 0.18811 0.08146 1.17437 0.81399 0.75349 0.61065 0.79509 0.90364 0.89977 -0.02108 0.11400 0.10948 0.51084 0.24347 0.51887 0.27529 0.51472 0.25676 0.51478 0.29448 0.51651 0.29513 0.51044 0.26999 0.51380 0.28804 0.51541 0.28194 0.51443 0.28883 0.51526 0.28048 0.50464 0.23818 0.51469 0.27941 0.49789 0.16662 0.51739 0.22927 0.51939 0.23705 0.51497 0.23338 0.51522 0.23324 4.0764 -0.2566 0.6992 4.1439 -98.2471 -96.1297 -94.6178 1.7705 0.3953 -3.6228 -1.9155 0.2018 1.7137 1.7705 0.3953 -3.6228 179.4622 27.1327 10.1557 30.9454 32.3651 12.3850 24.1825 6.5558 4.9490 14.9441 -5836.0279 -814.8889 -433.8105 1.4105 -61.6771 -47.9096 -30.8366 -45.6463 -37.9640 -1015.2822 -1011.8367 -206.7732 -32.6413 -12.1466 -33.4418 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 0 207.59149999999994 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.642931 0.000000 6.920357 2.423267 0.000000 8.409883 1.479638 1.542392 0.000000 6.976397 3.805696 1.550559 2.533129 0.000000 9.339858 2.492605 2.557918 1.543484 2.965969 0.000000 8.074442 4.313790 2.572427 2.977293 1.546318 2.543858 0.000000 9.384278 3.862992 3.008034 2.554475 2.550023 1.547774 1.546347 0.000000 6.178334 2.888171 1.558884 2.555384 2.582103 3.937692 3.962425 4.450473 0.000000 4.658623 4.200756 2.569196 3.913120 3.162453 5.119242 4.576453 5.446810 1.519975 0.000000 4.111601 4.574291 3.282677 4.587275 4.055629 5.653098 5.237435 6.140440 2.551117 1.420590 0.000000 4.111869 5.430390 3.551518 4.919376 3.596156 6.070059 5.059436 6.099865 2.566336 1.418362 2.433502 0.000000 2.799454 5.974051 4.560101 5.944485 5.069262 6.924031 6.193734 7.274493 3.858978 2.471727 1.412454 2.824795 0.000000 2.798149 6.660927 4.761299 6.209005 4.707879 7.273999 6.044385 7.241985 3.870966 2.472082 2.825747 1.414351 2.459194 0.000000 1.829254 6.864574 5.147942 6.617459 5.320509 7.621843 6.529978 7.743064 4.349114 2.829369 2.425832 2.425336 1.408412 1.406629 0.000000 6.662432 2.608006 1.110929 2.143858 2.177356 2.780456 2.817058 3.370130 2.177033 2.742225 2.949162 3.891110 4.165518 4.886749 4.973389 0.000000 8.840828 2.129268 2.176967 1.116121 2.807159 2.177233 3.380919 2.822547 2.779988 4.243102 5.167354 5.041188 6.515851 6.417187 7.025848 3.071002 0.000000 6.031479 4.597392 2.181485 3.490057 1.106065 3.969627 2.191043 3.511457 2.805338 2.807841 3.620977 2.973702 4.390882 3.870637 4.473399 2.509250 3.812789 0.000000 7.424139 4.158813 2.182099 2.815551 1.111421 3.383475 2.180697 2.830510 2.799802 3.525615 4.674069 3.695070 5.686725 4.907092 5.759979 3.092769 2.630469 1.778091 0.000000 10.376267 2.768153 3.514880 2.184715 3.974302 1.110030 3.510312 2.194578 4.735961 6.037700 6.588256 7.006279 7.904072 8.261373 8.632885 3.786545 2.497732 5.021079 4.212654 0.000000 9.182365 2.680876 2.820681 2.163860 3.370033 1.108561 2.823421 2.188744 4.246730 5.237936 5.495810 6.305189 6.701299 7.388356 7.536821 2.584991 3.083153 4.193730 4.058533 1.785454 0.000000 7.854471 4.496634 2.854127 3.393393 2.180716 2.824782 1.109329 2.180601 4.292112 4.709039 5.072535 5.317320 5.933290 6.147951 6.402813 2.647207 4.069077 2.503325 3.094096 3.837773 2.651905 0.000000 8.357614 5.371628 3.527300 3.979797 2.188034 3.507450 1.106974 2.190654 4.764559 5.232009 5.966148 5.453929 6.782853 6.334096 6.927501 3.828929 4.201076 2.531020 2.497134 4.356961 3.838630 1.780036 0.000000 9.808906 4.215175 3.420643 2.837577 2.832663 2.185536 2.180837 1.109903 4.643161 5.740747 6.635413 6.244088 7.793541 7.461731 8.136086 4.058621 2.650462 3.840733 2.660491 2.510422 3.102314 3.093447 2.499253 0.000000 10.183798 4.670097 4.011340 3.511081 3.514807 2.187456 2.196368 1.106585 5.504265 6.440058 7.028171 7.095283 8.109465 8.170352 8.607674 4.191258 3.828927 4.360037 3.843938 2.530650 2.513245 2.505158 2.545180 1.779307 0.000000 6.645760 2.390196 2.162733 2.659766 3.505569 4.127282 4.725933 4.970358 1.105144 2.167038 2.765151 3.367962 4.135983 4.566904 4.846986 2.536192 2.945158 3.832481 3.747699 4.766962 4.355177 4.969479 5.633474 5.197353 5.987426 0.000000 6.652038 3.381277 2.181723 2.853591 2.771594 4.263534 4.214476 4.598340 1.108460 2.166235 3.446779 2.672053 4.626989 4.078416 4.851937 3.085924 2.625497 3.081223 2.528672 4.949530 4.812496 4.786572 4.869353 4.522751 5.700091 1.783137 0.000000 9.629970 0.990529 3.293210 2.028771 4.539197 2.626203 4.847506 4.093730 3.810618 5.171777 5.552386 6.370958 6.949610 7.628045 7.851759 3.498741 2.430691 5.425215 4.799939 2.482472 2.876592 5.066327 5.878866 4.363822 4.772022 3.276856 4.161625 0.000000 4.968244 4.024358 3.246475 4.318002 4.317080 5.315814 5.323571 6.036875 2.750055 2.179840 1.096741 3.430096 2.168825 3.922428 3.417975 2.679102 5.048345 4.096407 5.039267 6.181197 5.016578 5.048225 6.188758 6.631474 6.866045 2.616711 3.793019 4.959045 0.000000 4.966978 5.612133 3.717207 4.928096 3.514502 6.080696 5.004527 5.961629 2.777473 2.178552 3.430816 1.096505 3.921258 2.168852 3.416205 4.320546 4.816929 3.024226 3.281662 6.953299 6.495945 5.476323 5.275464 5.913826 6.986278 3.669550 2.438711 6.483044 4.341669 0.000000 2.927081 6.516678 5.321675 6.635401 5.916110 7.526486 6.906130 7.963194 4.736649 3.464521 2.186400 3.918789 1.094029 3.447177 2.177644 4.750851 7.309561 5.259880 6.627823 8.490088 7.163590 6.502489 7.529577 8.577217 8.727358 4.864882 5.590726 7.461451 2.507918 5.015223 0.000000 2.926272 7.601798 5.622694 7.048871 5.359998 8.086698 6.665345 7.908061 4.752990 3.464333 3.919635 2.188118 3.447619 1.093910 2.176347 5.838464 7.152098 4.477327 5.413545 9.069309 8.269774 6.842984 6.800715 8.036330 8.824372 5.503636 4.775864 8.551716 5.016289 2.507536 4.346052 0.000000 1.2613297 0.2070869 0.1940936 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= 184 184 185 185 185 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7423 LenP2D= 24540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.54D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.65461010509 -1039.72883794625 -0.074227841157 -1039.96858870295 -0.239750756706 -1039.97089164742 -0.002302944470 -1039.99225829285 -0.021366645426 -1039.99277837510 -0.000520082245 -1039.99281535157 -0.000036976477 -1039.99282040558 -0.000005054010 -1039.99266866346 0.000151742127 -1039.99266894798 -0.000000284521 -1039.99266889360 0.000000054380 -1039.99266902079 -0.000000127196 -1039.99266902642 -0.000000005624 -1039.99266902676 -0.000000000344 -1039.99266902679 -0.000000000030 -1039.99266902680 -0.000000000005 -1039.99266903 16 1.036275542445e+03 -4.571249121636e+03 1.430659887673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60378434e+00 -1.00960533e-01 2.75074089e-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 17 8 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 -0.042901831 -0.010898383 -0.013610649 -0.015597035 0.017461854 -0.004198202 0.007401203 -0.002256324 0.006312234 -0.002566631 0.000802773 -0.009709698 -0.007295144 -0.003661758 -0.004599075 0.001544265 -0.002038650 0.000944751 -0.000001381 -0.007918101 -0.001485112 0.008088674 -0.005798231 -0.003607232 0.002489647 0.015319304 0.003888442 0.007657847 0.003006933 0.008126926 0.003212555 0.002859514 -0.002369303 0.000757210 -0.001740101 0.001942305 -0.000820321 0.004347077 -0.005833914 -0.001858520 -0.005809641 0.004407852 0.020227221 0.004957345 0.006601312 0.003685099 -0.000711871 0.005339781 -0.000267335 -0.008804729 0.001070487 0.000330488 0.000269997 -0.000005352 0.001937648 0.000682711 0.002764777 0.002926174 0.001787785 0.002484967 -0.003364645 -0.000049396 0.000856831 -0.000296988 0.001803400 -0.000780534 0.000483659 -0.001084424 0.000289112 -0.000805127 -0.000284539 0.001991954 0.000820754 -0.000248812 -0.000302826 0.000130753 -0.005555937 -0.002805610 0.000778167 -0.004031112 -0.000478968 0.013894938 0.007205339 0.001552136 0.002044715 0.003212543 -0.001122377 0.002339436 -0.001701412 0.003719961 -0.002342982 0.001251425 -0.002330157 -0.002632514 -0.002374579 0.000945181 0.042901831 0.007022317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1040.00218977641 -1040.00221220452 -0.000022428113 -1040.00221201509 0.000000189433 -1040.00221234298 -0.000000327896 -1040.00221234951 -0.000000006530 -1040.00221235260 -0.000000003083 -1040.00221235282 -0.000000000224 -1040.00221235280 0.000000000019 -1040.00221235280 0.000000000004 -1040.00221235 9 1.035630628859e+03 -4.539680555567e+03 1.415211994713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 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0.24663 0.36069 -0.24906 -1.23853 1.09651 -0.91767 -0.18186 0.11741 -0.26041 0.15881 0.00003 0.40238 -0.76004 0.66907 -0.98704 0.16161 -0.81217 -1.24747 -0.27860 -0.65304 1.06735 1.08441 -0.14525 0.27668 -0.35066 0.17733 -0.23745 -1.78177 0.90660 -0.87732 -0.80529 1.49311 0.59737 -1.54103 -1.42864 -1.30432 -1.16787 2.17561 -0.79514 -0.13981 0.00069 0.08994 -0.03628 -0.24717 -0.06179 0.04023 -0.07382 -0.14066 -0.01992 0.02343 -0.02212 -0.00695 -0.00648 0.01146 0.01706 -0.03013 0.08952 0.00634 -0.05065 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22403 0.97450 1.01053 1.08629 0.92834 1.78498 1.80156 1.80108 0.22881 0.22773 0.22772 0.69577 0.90456 0.89905 0.63297 0.95503 0.94369 1.13236 0.85945 0.94318 0.92774 1.10353 0.98861 1.34307 0.35347 0.28375 0.53047 1.17434 0.81404 0.72656 0.55305 0.85032 0.86698 0.89637 0.01502 0.00670 0.12505 1.17448 0.81404 0.74091 0.55290 0.90886 0.69893 0.92255 0.10771 -0.00556 0.16956 1.17429 0.81420 0.72092 0.63948 0.90483 0.86134 0.89317 0.15505 0.10959 0.17050 1.17430 0.81418 0.72384 0.62979 0.88985 0.87073 0.89987 0.14030 0.12933 0.17770 1.17430 0.81425 0.72227 0.63070 0.85339 0.90648 0.89474 0.06134 0.17464 0.17241 1.17430 0.81428 0.72330 0.62313 0.88515 0.85291 0.91516 0.12588 0.08291 0.19423 1.17424 0.81411 0.71777 0.72765 0.85308 0.93914 0.89143 0.06850 0.26530 0.18140 1.17442 0.81395 0.75661 0.40029 0.89005 0.83450 0.84858 -0.10807 -0.03507 -0.09146 1.17439 0.81402 0.75202 0.55640 0.89250 0.85792 0.86067 0.10467 0.22548 0.15316 1.17440 0.81404 0.75290 0.55128 0.89153 0.84635 0.87180 0.10019 0.17674 0.23281 1.17438 0.81408 0.75269 0.52408 0.89706 0.84301 0.87626 0.04644 0.10671 0.18661 1.17438 0.81408 0.75258 0.52146 0.90085 0.86126 0.85445 0.07376 0.19319 0.07538 1.17451 0.81399 0.75015 0.64893 0.75505 0.88480 0.88990 -0.00292 0.10700 0.08432 0.51424 0.25484 0.51607 0.30233 0.51456 0.25705 0.51271 0.30194 0.51409 0.30163 0.51063 0.27404 0.51303 0.28990 0.51461 0.28316 0.51319 0.29322 0.51461 0.28021 0.50777 0.22986 0.51351 0.28841 0.48958 0.17522 0.51457 0.23872 0.51570 0.24747 0.51202 0.23652 0.51213 0.23636 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 Cl O 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 -0.070466 -0.465625 -0.028437 -0.084386 -0.443392 -0.449893 -0.404504 -0.391247 -0.632622 0.516201 -0.391230 -0.412042 -0.221326 -0.221395 -0.105726 0.230918 0.181593 0.228392 0.185349 0.184285 0.215323 0.197069 0.202229 0.193589 0.205185 0.262362 0.198076 0.335200 0.246708 0.236834 0.251461 0.251517 0.00000 1.74093895e+00 -1.48128886e-01 3.01850885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4250 -0.3765 0.7672 4.5068 -100.2513 -97.2137 -94.5553 0.7362 0.0507 -3.8826 -2.9112 0.1264 2.7848 0.7362 0.0507 -3.8826 205.0179 25.8308 10.7724 32.9774 33.5592 15.9820 25.4024 6.8166 5.4446 17.0720 -6112.1424 -838.3487 -452.9074 -32.5900 -74.0527 -83.0768 -38.0579 -54.3175 -50.9280 -1057.3618 -1050.1176 -213.0016 -35.6574 -13.3516 -42.9413 0 -1040.0022124 3.125E-9 3.162E-5 -2.1644195,0.0939817,2.0704378,0.5473771,0.0377283,-2.8866012 C01 [X(C13H17Cl1O1)] 1.7409389 -0.1481289 0.3018509 @ 0.000056557 0.000023756 0.000029134 0.000000016 -0.000042574 -0.000013355 -0.000025960 -0.000010623 0.000034607 -0.000003358 0.000097504 -0.000039422 -0.000005060 -0.000011739 -0.000024925 -0.000014187 -0.000075675 0.000003255 0.000008063 0.000006624 0.000043054 -0.000035947 0.000016669 -0.000021987 0.000092542 -0.000009362 -0.000053256 -0.000032844 -0.000002995 0.000001852 -0.000018835 0.000001474 -0.000039667 -0.000028462 0.000008399 0.000041928 0.000080578 0.000012199 0.000051586 0.000070113 0.000042766 0.000012985 -0.000151713 -0.000040050 -0.000041788 0.000025727 0.000011861 0.000001190 -0.000000830 -0.000012226 -0.000003634 0.000003624 0.000003349 0.000004773 -0.000002997 -0.000005862 0.000008630 0.000011620 0.000004073 0.000003981 -0.000016469 0.000012233 -0.000011665 -0.000009428 -0.000002232 -0.000018910 0.000003783 -0.000009313 -0.000009609 0.000007974 -0.000011880 0.000002276 0.000004807 0.000000297 -0.000008925 -0.000014947 0.000001897 0.000027485 0.000006562 -0.000019853 0.000007864 0.000012275 0.000013662 0.000003376 -0.000003345 0.000000789 0.000002335 0.000010592 -0.000000159 0.000001782 -0.000017387 0.000008463 -0.000011499 -0.000013065 -0.000011473 0.000016550 207.59149999999994 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247120 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.59149999999994 0 1 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9530.inp" -scrdir="/scratch/" chk=000247120-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 000247120 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 35 16 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 34.9688527 15.9949146 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 3 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 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| 0.000330 0.000084 0.072236 0.024051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.423457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.8357112562 192 440 192 60 60 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 32 32 32 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 0 207.59149999999994 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.642931 0.000000 6.920356 2.423267 0.000000 8.409883 1.479638 1.542393 0.000000 6.976397 3.805696 1.550560 2.533129 0.000000 9.339857 2.492605 2.557918 1.543484 2.965968 0.000000 8.074442 4.313791 2.572427 2.977293 1.546318 2.543858 0.000000 9.384278 3.862992 3.008034 2.554476 2.550022 1.547775 1.546347 0.000000 6.178334 2.888171 1.558884 2.555384 2.582104 3.937692 3.962425 4.450473 0.000000 4.658623 4.200756 2.569195 3.913120 3.162453 5.119241 4.576453 5.446809 1.519975 0.000000 4.111601 4.574290 3.282676 4.587274 4.055629 5.653097 5.237434 6.140439 2.551117 1.420590 0.000000 4.111868 5.430390 3.551517 4.919376 3.596156 6.070058 5.059436 6.099865 2.566337 1.418362 2.433501 0.000000 2.799454 5.974051 4.560100 5.944484 5.069263 6.924030 6.193734 7.274492 3.858978 2.471727 1.412454 2.824795 0.000000 2.798149 6.660927 4.761299 6.209005 4.707880 7.273999 6.044385 7.241985 3.870967 2.472083 2.825747 1.414351 2.459195 0.000000 1.829254 6.864574 5.147941 6.617460 5.320510 7.621843 6.529978 7.743064 4.349114 2.829369 2.425833 2.425336 1.408412 1.406629 0.000000 6.662432 2.608006 1.110928 2.143857 2.177356 2.780456 2.817058 3.370130 2.177033 2.742224 2.949161 3.891110 4.165518 4.886749 4.973390 0.000000 8.840828 2.129268 2.176968 1.116121 2.807159 2.177233 3.380920 2.822548 2.779987 4.243102 5.167354 5.041189 6.515850 6.417187 7.025848 3.071002 0.000000 6.031478 4.597392 2.181485 3.490057 1.106066 3.969627 2.191044 3.511458 2.805337 2.807840 3.620976 2.973701 4.390882 3.870637 4.473398 2.509250 3.812790 0.000000 7.424139 4.158813 2.182100 2.815551 1.111421 3.383474 2.180697 2.830510 2.799802 3.525615 4.674069 3.695070 5.686725 4.907093 5.759979 3.092769 2.630470 1.778091 0.000000 10.376267 2.768153 3.514881 2.184716 3.974302 1.110030 3.510312 2.194578 4.735961 6.037700 6.588256 7.006279 7.904072 8.261374 8.632886 3.786546 2.497732 5.021079 4.212653 0.000000 9.182364 2.680876 2.820681 2.163860 3.370033 1.108561 2.823421 2.188744 4.246730 5.237936 5.495809 6.305189 6.701299 7.388357 7.536821 2.584991 3.083153 4.193731 4.058532 1.785454 0.000000 7.854471 4.496634 2.854127 3.393393 2.180716 2.824781 1.109329 2.180600 4.292112 4.709039 5.072534 5.317320 5.933290 6.147952 6.402814 2.647207 4.069077 2.503326 3.094096 3.837772 2.651905 0.000000 8.357614 5.371628 3.527301 3.979797 2.188034 3.507450 1.106974 2.190654 4.764559 5.232009 5.966148 5.453929 6.782854 6.334096 6.927501 3.828930 4.201077 2.531021 2.497133 4.356961 3.838631 1.780037 0.000000 9.808906 4.215176 3.420643 2.837578 2.832663 2.185536 2.180837 1.109903 4.643161 5.740747 6.635412 6.244089 7.793541 7.461731 8.136086 4.058621 2.650463 3.840734 2.660491 2.510422 3.102315 3.093447 2.499253 0.000000 10.183797 4.670097 4.011340 3.511081 3.514806 2.187456 2.196368 1.106585 5.504264 6.440058 7.028171 7.095283 8.109465 8.170352 8.607674 4.191258 3.828928 4.360038 3.843938 2.530649 2.513245 2.505158 2.545181 1.779307 0.000000 6.645759 2.390196 2.162733 2.659766 3.505569 4.127282 4.725933 4.970358 1.105144 2.167037 2.765150 3.367962 4.135983 4.566904 4.846986 2.536192 2.945158 3.832481 3.747699 4.766963 4.355177 4.969479 5.633474 5.197353 5.987426 0.000000 6.652038 3.381277 2.181723 2.853591 2.771594 4.263534 4.214476 4.598340 1.108459 2.166234 3.446778 2.672053 4.626989 4.078416 4.851937 3.085924 2.625497 3.081223 2.528672 4.949531 4.812496 4.786572 4.869353 4.522752 5.700092 1.783136 0.000000 9.629970 0.990530 3.293211 2.028771 4.539198 2.626203 4.847507 4.093731 3.810618 5.171778 5.552386 6.370959 6.949610 7.628045 7.851760 3.498742 2.430691 5.425216 4.799940 2.482473 2.876592 5.066327 5.878867 4.363823 4.772023 3.276857 4.161626 0.000000 4.968243 4.024358 3.246475 4.318002 4.317080 5.315814 5.323572 6.036876 2.750056 2.179841 1.096741 3.430096 2.168825 3.922428 3.417975 2.679102 5.048346 4.096408 5.039268 6.181198 5.016578 5.048225 6.188759 6.631475 6.866045 2.616711 3.793020 4.959046 0.000000 4.966978 5.612134 3.717207 4.928097 3.514503 6.080697 5.004528 5.961629 2.777474 2.178552 3.430816 1.096505 3.921258 2.168852 3.416205 4.320547 4.816930 3.024226 3.281663 6.953300 6.495945 5.476324 5.275464 5.913827 6.986279 3.669550 2.438712 6.483045 4.341669 0.000000 2.927081 6.516678 5.321675 6.635401 5.916110 7.526485 6.906131 7.963193 4.736649 3.464521 2.186400 3.918789 1.094029 3.447177 2.177644 4.750851 7.309561 5.259880 6.627824 8.490088 7.163590 6.502490 7.529578 8.577217 8.727358 4.864881 5.590726 7.461451 2.507918 5.015223 0.000000 2.926272 7.601798 5.622694 7.048871 5.359999 8.086698 6.665346 7.908061 4.752991 3.464333 3.919635 2.188118 3.447619 1.093910 2.176347 5.838464 7.152098 4.477327 5.413545 9.069309 8.269774 6.842984 6.800715 8.036331 8.824373 5.503636 4.775864 8.551717 5.016289 2.507536 4.346052 0.000000 C13H17ClO 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 0 207.59149999999994 AuxInfo=1/0/N:7,8,5,6,11,12,13,14,9,10,3,15,4,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:32ClOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s10;s10;s11;s12;s1s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2613295 0.2070869 0.1940937 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= 8256 NPrTT= 40835 LenC2= 7423 LenP2D= 24540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.54D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1039.68926891773 -1039.75626621983 -0.066997302104 -1039.97967025753 -0.223404037698 -1039.97902028428 0.000649973247 -1040.00136930125 -0.022349016968 -1040.00195534900 -0.000586047747 -1040.00200012916 -0.000044780161 -1040.00200665680 -0.000006527640 -1040.00225525123 -0.000248594436 -1040.00225550543 -0.000000254195 -1040.00225544579 0.000000059641 -1040.00225574236 -0.000000296573 -1040.00225575031 -0.000000007947 -1040.00225575066 -0.000000000349 -1040.00225575070 -0.000000000049 -1040.00225575068 0.000000000022 -1040.00225575 16 1.035630451066e+03 -4.539680408185e+03 1.415211990113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.72D+02 1.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 5.44D+01 1.55D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.34D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 4.40D-04 3.60D-03. 53 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 5.51D-08 2.01D-05. 4 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 5.29D-12 3.15D-07. 1 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 2.08D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.128 14.813 120.794 -9.541 13.180 119.768 312.396 39.976 204.348 -28.955 44.051 234.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1843.500S 2018-01-28T21:29:22.000+01:00 -100.69563 -18.75800 -9.96126 -9.94832 -9.91702 -9.91603 -9.91585 -9.91112 -9.91009 -9.90228 -9.89760 -9.89751 -9.89311 -9.89255 -9.89140 -9.17466 -7.00033 -6.98672 -6.98643 -0.92458 -0.80332 -0.76386 -0.75104 -0.70471 -0.68394 -0.66581 -0.66307 -0.60232 -0.55966 -0.55420 -0.53683 -0.51754 -0.50016 -0.45448 -0.45320 -0.42510 -0.41845 -0.41178 -0.39866 -0.38949 -0.38339 -0.37631 -0.35929 -0.35429 -0.34893 -0.33769 -0.33047 -0.31720 -0.30958 -0.30642 -0.29488 -0.29171 -0.28239 -0.27722 -0.26732 -0.26216 -0.25852 -0.23311 -0.21855 -0.20811 -0.04546 -0.03913 -0.00909 0.04012 0.07773 0.08620 0.09663 0.09954 0.10389 0.11061 0.12240 0.12431 0.12913 0.14193 0.14826 0.14965 0.15939 0.16085 0.16438 0.16907 0.18163 0.18319 0.18984 0.19128 0.19889 0.20385 0.21003 0.21690 0.22274 0.23960 0.25373 0.25978 0.27846 0.28695 0.29156 0.29501 0.30223 0.30702 0.31094 0.32827 0.32994 0.33979 0.34640 0.35395 0.35847 0.36724 0.37480 0.38120 0.38833 0.39924 0.40246 0.41173 0.41906 0.42370 0.43337 0.43648 0.45247 0.46331 0.47185 0.48646 0.49433 0.50980 0.52034 0.53196 0.53776 0.55520 0.56914 0.60623 0.62193 0.62967 0.63658 0.67853 0.69194 0.70198 0.72888 0.73869 0.75469 0.75542 0.79081 0.80028 0.80865 0.84768 0.87032 0.89505 0.90911 0.92901 0.95806 0.95965 0.96960 0.97037 1.01711 1.02613 1.03595 1.05612 1.05897 1.09760 1.10503 1.11405 1.13863 1.15092 1.15929 1.17870 1.20478 1.22923 1.23960 1.28669 1.31876 1.35903 1.39715 1.44385 1.45293 1.50712 1.74448 5.88214 5.91250 5.91757 8.80849 22.31128 22.46107 22.52141 22.56812 22.58259 22.59655 22.63104 22.66186 22.68193 22.69084 22.69647 22.70845 22.77655 41.53289 217.70925 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 Cl O 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 -0.070432 -0.465597 -0.028345 -0.084418 -0.443575 -0.450053 -0.404513 -0.391156 -0.632883 0.516412 -0.391164 -0.412220 -0.221245 -0.221426 -0.105773 0.230956 0.181627 0.228392 0.185408 0.184301 0.215381 0.197093 0.202237 0.193597 0.205180 0.262402 0.198130 0.335198 0.246717 0.236837 0.251435 0.251496 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 Cl O C C C C C C C C C C C C C -0.070432 -0.130399 0.202611 0.097209 -0.029775 -0.050371 -0.005183 0.007621 -0.172350 0.516412 -0.144447 -0.175383 0.030189 0.030071 -0.105773 0.00000 -1.73654405e+00 2.11220197e-01 2.89028649e-01 2.04127546e+02 1.48129496e+01 1.20793690e+02 -9.54129218e+00 1.31798213e+01 1.19767718e+02 -12.5483 -0.0026 -0.0025 -0.0010 3.9655 10.0030 28.8382 43.7891 46.9412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2961 43.5468 46.1704 102.8138 131.8575 175.1452 185.1320 243.3095 278.4570 285.7817 311.8202 334.3650 357.7220 366.9943 406.9044 410.1145 420.3983 436.9831 479.4804 531.1210 551.8313 627.0857 638.0328 713.4471 777.5791 794.8673 818.2448 829.2917 836.6055 845.0829 880.7551 898.5549 926.2181 947.6679 964.0492 965.1060 998.8951 1003.2386 1046.3450 1055.7670 1059.1549 1070.9034 1085.1901 1103.9760 1115.8831 1129.7903 1153.4911 1182.0819 1190.0432 1215.7606 1232.6652 1248.4892 1255.7603 1281.3854 1293.7363 1300.8354 1312.1397 1327.6371 1332.4297 1339.2671 1342.2393 1349.0767 1376.3945 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