Gaussian 09 GINC-KIMIK2077 CBGUSER 000221526 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31586.inp" -scrdir="/scratch/" chk=000221526.chk nprocshared=4 mem=3GB #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 000221526 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 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 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 3 4 8 15 5 16 17 6 18 19 7 20 21 7 22 23 24 25 9 10 11 26 12 27 13 28 13 29 30 31 32 1.3802 1.4468 1.544 1.544 1.5127 1.1202 1.5345 1.1055 1.1059 1.5345 1.1059 1.1055 1.5356 1.1069 1.1058 1.5356 1.1058 1.1069 1.1068 1.1056 1.4085 1.4001 1.3898 1.0903 1.3993 1.0903 1.41 1.087 1.3986 1.0837 1.0977 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 8 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 1 1 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 10 10 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 30 31 32 31 32 32 117.7689 110.585 110.9153 107.6369 110.9156 107.6367 109.0242 110.8188 109.7136 110.1348 110.2474 109.8037 106.0127 110.8186 110.1348 109.7136 109.8037 110.2473 106.0128 111.3218 109.8531 109.8225 109.7534 109.9284 106.0239 111.3217 109.8226 109.8531 109.9284 109.7533 106.0238 111.3005 109.6815 109.9531 109.6815 109.9531 106.1385 119.5814 121.2956 119.123 120.9561 119.7635 119.2804 121.2105 119.7914 118.998 118.6276 121.8218 119.5507 118.3914 119.9134 121.6951 112.6226 125.686 121.6914 101.8219 110.3616 110.3603 110.9731 110.9733 111.9191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 4 4 4 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 4 4 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 10 10 2 2 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 30 31 32 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 1 12 1 12 1 11 1 11 -179.9914 0.0102 179.9913 62.1035 -62.1213 -56.5783 -178.553 65.1214 179.933 57.9583 -58.3673 60.7452 -61.2295 -177.5551 56.5785 -65.1211 178.5532 -179.9329 58.3675 -57.9583 -60.7451 177.5553 61.2296 -118.35 61.65 118.3512 -61.6488 0.0006 -179.9994 56.0125 -65.7678 177.9931 177.6744 55.8941 -60.345 -65.8813 172.3384 56.0994 -56.0131 -177.9938 65.7671 65.8806 -56.1001 -172.3392 -177.6749 60.3444 -55.8947 -55.2995 66.2593 -177.3868 66.5387 -171.9025 -55.5486 -177.2187 -55.6599 60.694 55.2998 -66.259 177.3871 177.2192 55.6604 -60.6935 -66.5383 171.9029 55.549 -179.9999 -0.0002 0.0001 179.9999 -179.9998 0.0001 0.0002 -179.9999 -0.0002 180.0 -179.9999 0.0002 -0.0004 179.9994 179.9996 -0.0006 -179.9986 -0.0001 0.0013 179.9998 179.9987 0.0004 -0.0011 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7260 NPrTT= 36394 LenC2= 6664 LenP2D= 22383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.86D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00482 0.00551 0.00598 0.01073 0.01441 0.01807 0.01857 0.01954 0.02010 0.02022 0.02066 0.02093 0.02094 0.02101 0.02103 0.02142 0.03642 0.03728 0.03847 0.04125 0.04748 0.04807 0.04870 0.05189 0.05469 0.05577 0.05907 0.06523 0.08030 0.08099 0.08099 0.08123 0.08146 0.08264 0.08607 0.09880 0.10597 0.12030 0.12085 0.14150 0.15213 0.16000 0.16000 0.16000 0.16009 0.16063 0.16115 0.16779 0.17374 0.21195 0.21875 0.22806 0.23622 0.24851 0.25738 0.27083 0.27118 0.27749 0.28094 0.28634 0.28892 0.30208 0.31437 0.31618 0.32918 0.32932 0.32955 0.32966 0.33040 0.33044 0.33056 0.33081 0.33086 0.33221 0.33944 0.34275 0.34396 0.34770 0.34805 0.35172 0.35730 0.37639 0.40545 0.41833 0.43424 0.44907 0.45281 0.49197 0.50400 RFO step: Lambda=-1.10009483D-06. 1 2 0.00102415 0.00000085 0.00000057 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 2.65820 2.76537 2.94257 2.94258 2.88583 2.10044 2.92328 2.09240 2.09737 2.92328 2.09737 2.09240 2.92374 2.09808 2.09311 2.92372 2.09311 2.09808 2.09802 2.09296 2.68525 2.67715 2.65978 2.07332 2.67090 2.07294 2.67655 2.06846 2.67770 2.06829 2.07886 2.09381 2.09382 2.04876 1.91909 1.95872 1.86991 1.95872 1.86991 1.88272 1.95094 1.91172 1.90259 1.92875 1.90637 1.86110 1.95094 1.90257 1.91172 1.90638 1.92876 1.86110 1.94415 1.90606 1.91926 1.90429 1.92533 1.86280 1.94415 1.91925 1.90606 1.92533 1.90430 1.86280 1.93772 1.90491 1.92487 1.90491 1.92488 1.86492 2.11255 2.11998 2.05065 2.12377 2.08073 2.07869 2.12650 2.08926 2.06743 2.09052 2.12264 2.07003 2.08458 2.08490 2.11370 2.01474 2.17809 2.09035 1.83511 1.94462 1.94463 1.91381 1.91381 1.91049 -3.14146 0.00014 3.14149 1.06953 -1.06974 -0.96411 -3.10784 1.14508 3.12573 0.98200 -1.04827 1.06231 -1.08142 -3.11168 0.96412 -1.14506 3.10787 -3.12572 1.04828 -0.98197 -1.06230 3.11170 1.08144 -2.05602 1.08558 2.05561 -1.08597 -0.00020 3.14139 0.97476 -1.12981 3.11479 3.10876 1.00420 -1.03439 -1.13223 3.04639 1.00780 -0.97477 -3.11480 1.12981 1.13220 -1.00783 -3.04641 -3.10878 1.03437 -1.00421 -0.96396 1.13655 -3.10293 1.14164 -3.04103 -0.99732 -3.10050 -0.99999 1.04372 0.96397 -1.13655 3.10293 3.10050 0.99998 -1.04373 -1.14164 3.04103 0.99732 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00002 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 0.00001 3.14158 -3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00001 0.00002 -3.14157 0.00014 -0.00007 0.00008 0.00008 0.00004 0.00001 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00002 -0.00003 -0.00004 -0.00003 -0.00011 0.00023 0.00032 -0.00003 0.00000 -0.00003 -0.00010 -0.00007 -0.00013 0.00002 -0.00001 -0.00003 -0.00003 -0.00028 -0.00005 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00001 -0.00009 -0.00001 0.00003 -0.00003 0.00009 -0.00007 -0.00002 -0.00003 -0.00005 0.00008 -0.00006 0.00009 -0.00003 0.00020 -0.00030 0.00010 0.00011 0.00004 0.00004 -0.00006 -0.00006 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00052 0.00023 0.00065 0.00061 0.00012 0.00054 0.00051 -0.00013 -0.00052 -0.00056 -0.00012 -0.00051 -0.00054 -0.00022 -0.00061 -0.00065 -0.00015 -0.00032 -0.00016 -0.00039 -0.00056 -0.00040 -0.00046 -0.00063 -0.00047 0.00015 0.00031 0.00016 0.00046 0.00063 0.00047 0.00039 0.00055 0.00040 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 2.65877 2.76507 2.94287 2.94288 2.88574 2.10047 2.92347 2.09226 2.09727 2.92347 2.09728 2.09226 2.92395 2.09799 2.09301 2.92394 2.09301 2.09799 2.09789 2.09281 2.68482 2.67775 2.66041 2.07323 2.67068 2.07284 2.67607 2.06828 2.67750 2.06829 2.07884 2.09373 2.09373 2.04772 1.91877 1.95908 1.86959 1.95906 1.86960 1.88291 1.95124 1.91163 1.90252 1.92875 1.90624 1.86108 1.95125 1.90249 1.91163 1.90625 1.92876 1.86108 1.94417 1.90604 1.91936 1.90395 1.92557 1.86279 1.94417 1.91936 1.90604 1.92557 1.90396 1.86279 1.93747 1.90490 1.92496 1.90491 1.92497 1.86500 2.11304 2.11988 2.05026 2.12382 2.08096 2.07840 2.12693 2.08893 2.06733 2.09046 2.12210 2.07063 2.08423 2.08535 2.11360 2.01541 2.17710 2.09068 1.83576 1.94488 1.94490 1.91355 1.91355 1.90986 -3.14147 0.00013 3.14149 1.06932 -1.06952 -0.96374 -3.10761 1.14543 3.12563 0.98177 -1.04839 1.06197 -1.08189 -3.11204 0.96375 -1.14542 3.10763 -3.12561 1.04841 -0.98173 -1.06196 3.11206 1.08192 -2.05603 1.08558 2.05549 -1.08608 -0.00027 3.14135 0.97489 -1.12925 3.11532 3.10898 1.00485 -1.03378 -1.13211 3.04693 1.00831 -0.97490 -3.11532 1.12925 1.13208 -1.00834 -3.04696 -3.10901 1.03376 -1.00486 -0.96411 1.13624 -3.10308 1.14125 -3.04158 -0.99772 -3.10097 -1.00062 1.04324 0.96411 -1.13623 3.10308 3.10096 1.00061 -1.04325 -1.14126 3.04158 0.99771 -3.14157 0.00001 0.00000 3.14159 3.14157 -0.00003 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 0.00001 3.14158 -3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000057 0.006536 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.103245e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 3 4 8 15 5 16 17 6 18 19 7 20 21 7 22 23 24 25 9 10 11 26 12 27 13 28 13 29 30 31 32 1.4067 1.4634 1.5571 1.5571 1.5271 1.1115 1.5469 1.1072 1.1099 1.5469 1.1099 1.1072 1.5472 1.1103 1.1076 1.5472 1.1076 1.1103 1.1102 1.1075 1.421 1.4167 1.4075 1.0972 1.4134 1.097 1.4164 1.0946 1.417 1.0945 1.1001 1.108 1.108 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 3 3 3 4 4 8 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 7 7 22 5 5 5 6 6 24 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 1 1 11 1 1 1 30 30 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 8 15 8 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 9 10 10 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 30 31 32 31 32 32 117.3855 109.9559 112.2266 107.1377 112.2264 107.1379 107.8719 111.7808 109.5334 109.0103 110.5095 109.2272 106.633 111.7809 109.009 109.5335 109.2277 110.5101 106.6331 111.3918 109.2093 109.9654 109.1077 110.3135 106.7307 111.3914 109.9651 109.2093 110.3134 109.1085 106.7305 111.0231 109.1432 110.287 109.1433 110.2873 106.8518 121.0404 121.466 117.4936 121.6829 119.217 119.1001 121.8394 119.7058 118.4549 119.7779 121.6183 118.6038 119.4377 119.456 121.1063 115.4362 124.7953 119.7684 105.144 111.4186 111.4193 109.6535 109.6531 109.4627 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 13 13 13 4 4 4 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 4 4 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 10 10 2 2 9 9 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 30 31 32 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 7 20 21 7 20 21 7 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 5 24 25 5 24 25 5 24 25 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 1 12 1 12 1 11 1 -179.9923 0.0081 179.994 61.2795 -61.2917 -55.2396 -178.0663 65.6081 179.091 56.2643 -60.0613 60.8661 -61.9606 -178.2862 55.2401 -65.6074 178.0677 -179.0903 60.0622 -56.2627 -60.8655 178.2871 61.9622 -117.8012 62.199 117.778 -62.2218 -0.0116 179.9886 55.8494 -64.7331 178.4645 178.1188 57.5363 -59.2661 -64.8721 174.5454 57.743 -55.8501 -178.4647 64.7332 64.87 -57.7445 -174.5466 -178.1202 59.2652 -57.5369 -55.231 65.1197 -177.7845 65.4112 -174.2381 -57.1424 -177.6458 -57.2951 59.8006 55.2312 -65.1194 177.7846 177.6454 57.2948 -59.8012 -65.4113 174.238 57.1421 -179.9996 0.0 0.0002 179.9998 179.9992 -0.0011 -0.0006 179.9991 0.0005 -179.9999 -179.9992 0.0004 0.0003 179.9991 -179.9993 -0.0005 179.9997 -0.0007 0.0001 179.9997 179.9998 0.0003 0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675288 0.000000 6.413897 1.543974 0.000000 6.413915 1.543974 2.538508 0.000000 7.910803 2.534301 1.534506 2.964997 0.000000 7.910816 2.534298 2.964996 1.534506 2.535542 0.000000 8.460116 2.966296 2.534995 2.534993 1.535559 1.535559 0.000000 4.164053 1.512707 2.517873 2.517877 3.875696 3.875696 4.368786 0.000000 3.607635 2.524994 3.587644 3.587657 4.866187 4.866192 5.490408 1.408457 0.000000 3.709956 2.539438 3.108568 3.108562 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0.93876 0.77017 0.10038 0.13903 0.24636 1.17432 0.81406 0.74921 0.53752 0.93738 0.91921 0.78488 0.08383 0.12001 0.24688 1.17426 0.81406 0.74333 0.53122 0.92653 0.92529 0.80984 0.05388 0.13796 0.29066 1.17443 0.81400 0.77753 0.30029 0.76551 0.96919 0.81596 -0.03887 -0.09542 0.19976 1.17432 0.81428 0.75138 0.67846 0.89937 0.78227 0.97156 0.18805 0.09706 0.18395 0.51377 0.28450 0.51590 0.26632 0.51618 0.28363 0.51618 0.28363 0.51590 0.26632 0.51489 0.28942 0.51613 0.28425 0.51613 0.28424 0.51489 0.28942 0.51476 0.29454 0.51645 0.28428 0.52021 0.24134 0.52029 0.24942 0.51528 0.23147 0.52035 0.23766 0.51459 0.24270 0.51741 0.26178 0.51741 0.26178 0.0306 -1.5312 -0.0018 1.5315 -78.2126 -78.7178 -88.3268 7.9197 0.0094 0.0129 3.5398 3.0346 -6.5744 7.9197 0.0094 0.0129 -73.1897 16.1509 0.0079 -19.3459 -30.1771 -0.0355 -5.1637 2.9685 0.0126 -0.0185 -4275.5131 -452.4334 -410.1480 140.3509 0.1942 -34.9204 0.0267 0.0025 -0.0738 -795.2817 -838.7746 -155.8875 0.0572 -0.0107 -8.8410 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.787296 0.000000 6.550858 1.557141 0.000000 6.550832 1.557149 2.550389 0.000000 8.061347 2.570078 1.546936 2.982901 0.000000 8.061326 2.570085 2.982910 1.546935 2.550480 0.000000 8.618232 3.009713 2.555914 2.555901 1.547175 1.547166 0.000000 4.260738 1.527115 2.560424 2.560427 3.931975 3.931978 4.435198 0.000000 3.688604 2.566929 3.648700 3.648531 4.941821 4.941695 5.575240 1.420973 0.000000 3.766495 2.568595 3.172979 3.173171 4.617603 4.617739 4.978756 1.416686 2.425867 0.000000 2.386683 3.869055 4.834531 4.834397 6.231709 6.231604 6.865598 2.470038 1.407494 2.814844 0.000000 2.502269 3.876158 4.488581 4.488707 5.981171 5.981268 6.391752 2.473304 2.818925 1.413377 2.450885 0.000000 1.406660 4.384418 5.179659 5.179645 6.676209 6.676199 7.217082 2.857311 2.442802 2.444187 1.416371 1.416978 0.000000 1.463370 6.660970 7.283614 7.283609 8.809643 8.809641 9.282632 5.161081 4.893890 4.303904 3.724828 2.891555 2.452310 0.000000 6.196099 1.111505 2.163363 2.163372 2.784078 2.784084 3.348020 2.146940 2.605832 3.454856 4.012180 4.620243 4.839888 7.239950 0.000000 6.369449 2.191721 1.107249 3.511396 2.195277 3.990434 3.518967 2.779197 3.559386 3.445492 4.647267 4.565056 5.071452 7.164917 2.501909 0.000000 6.444117 2.186875 1.109878 2.824524 2.180745 3.391466 2.832968 2.801882 4.081842 2.881562 5.076880 4.168907 5.114670 6.965345 3.082666 1.778021 0.000000 6.444082 2.186866 2.824499 1.109880 3.391436 2.180752 2.832944 2.801872 4.081676 2.881767 5.076740 4.169038 5.114646 6.965332 3.082663 3.831129 2.645100 0.000000 6.369385 2.191730 3.511396 1.107249 3.990433 2.195284 3.518959 2.779190 3.559083 3.445775 4.647017 4.565247 5.071409 7.164887 2.501932 4.353808 3.831147 1.778022 0.000000 8.379647 2.845364 2.180794 3.395254 1.110258 2.829278 2.179684 4.244237 4.992018 5.189870 6.346546 6.510720 7.006246 9.273139 2.603187 2.509634 3.094035 4.073864 4.225964 0.000000 8.685632 3.528298 2.188596 3.988592 1.107626 3.513714 2.193267 4.741844 5.766501 5.261991 6.983531 6.574529 7.336103 9.349469 3.795728 2.531030 2.502895 4.218560 5.038596 1.779757 0.000000 8.685592 3.528304 3.988601 2.188592 3.513716 1.107626 2.193259 4.741844 5.766312 5.262189 6.983365 6.574675 7.336081 9.349458 3.795733 5.038598 4.218594 2.502909 2.531029 3.839744 4.359711 0.000000 8.379622 2.845372 3.395267 2.180795 2.829290 1.110258 2.179688 4.244239 4.991885 5.189994 6.346435 6.510811 7.006233 9.273133 2.603195 4.225962 4.073893 3.094042 2.509648 2.655254 3.839754 1.779755 0.000000 8.613718 3.420736 2.834000 2.833984 2.180121 2.180116 1.110225 4.638910 5.931163 4.862442 7.108701 6.241361 7.243880 9.111192 4.038976 3.842838 2.659098 2.659068 3.842821 3.092629 2.504454 2.504445 3.092632 0.000000 9.700879 4.014214 3.517294 3.517286 2.192869 2.192866 1.107546 5.486676 6.555991 6.083590 7.883178 7.496882 8.296749 10.387038 4.168398 4.362794 3.842949 3.842934 4.362795 2.502497 2.536747 2.536746 2.502505 1.781064 0.000000 4.551040 2.766301 3.875045 3.874761 4.938801 4.938575 5.628955 2.178275 1.097151 3.423125 2.164905 3.916045 3.432315 5.853548 2.338127 3.720290 4.555126 4.554869 3.719786 4.743990 5.811337 5.811006 4.743743 6.174146 6.500592 0.000000 4.657553 2.779512 3.046392 3.046766 4.352954 4.353222 4.531679 2.179563 3.426877 1.096952 3.911673 2.162954 3.429729 4.948044 3.838805 3.532016 2.420888 2.421358 3.532547 5.120229 4.891518 4.891920 5.120465 4.194305 5.631254 4.339536 0.000000 2.563303 4.755460 5.739602 5.739406 7.078059 7.077898 7.764593 3.467750 2.189636 3.909270 1.094581 3.433765 2.165331 4.023152 4.705440 5.456360 6.076928 6.076730 5.455999 7.068149 7.837451 7.837197 7.067977 8.088190 8.742032 2.515061 5.005991 0.000000 2.793649 4.739959 5.189466 5.189675 6.652260 6.652427 6.977229 3.454706 3.913254 2.171860 3.450619 1.094493 2.192758 2.589631 5.583539 5.307375 4.666755 4.666985 5.307700 7.297412 7.151235 7.151493 7.297567 6.666354 8.082630 5.010401 2.474287 4.345868 0.000000 2.047625 7.659366 8.308096 8.308045 9.839558 9.839515 10.344738 6.142060 5.718850 5.370754 4.434130 3.964640 3.330115 1.100088 8.169566 8.133090 8.027707 8.027644 8.132978 10.258802 10.380951 10.380875 10.258755 10.198858 11.446353 6.598657 6.045018 4.491945 3.683569 0.000000 2.133852 6.654305 7.363091 7.042811 8.841958 8.577073 9.132139 5.212013 5.123725 4.228926 4.094458 2.877707 2.776888 1.107999 7.312653 7.409838 6.973374 6.621372 6.857760 9.369873 9.425777 8.997668 9.109932 8.890275 10.234739 6.123964 4.739518 4.521385 2.383302 1.804927 0.000000 2.133860 6.654477 7.042984 7.363310 8.577252 8.842180 9.132359 5.212171 5.123894 4.229039 4.094602 2.877780 2.776986 1.107999 7.312790 6.857914 6.621580 6.973614 7.410027 9.110088 8.997849 9.426015 9.370066 8.890521 10.234958 6.124149 4.739604 4.521522 2.383268 1.804922 1.809260 0.000000 2.0804653 0.2764649 0.2718419 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= 174 174 174 174 174 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 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= 7260 NPrTT= 36394 LenC2= 6634 LenP2D= 22250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.20D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.317761559657 -580.400901210456 -0.083139650799 -580.587270468325 -0.186369257869 -580.589795842265 -0.002525373940 -580.604833418091 -0.015037575825 -580.605587857586 -0.000754439495 -580.605608254922 -0.000020397336 -580.605618318436 -0.000010063515 -580.605650833155 -0.000032514718 -580.605650575055 0.000000258100 -580.605651153700 -0.000000578645 -580.605651194916 -0.000000041217 -580.605651212636 -0.000000017720 -580.605651212894 -0.000000000258 -580.605651212972 -0.000000000078 -580.605651212972 0.000000000000 -580.605651213 16 5.780545757951e+02 -3.089833919907e+03 1.061313434420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20292014e-02 -6.02404763e-01 -7.21050808e-04 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 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 1 -0.011114938 0.004467856 0.000008172 -0.002351309 0.000949480 -0.000000037 0.001906530 0.003076089 -0.004256622 0.001910011 0.003065968 0.004269458 0.003859955 -0.002654105 -0.006841540 0.003861961 -0.002672955 0.006829411 0.006901667 -0.000171705 0.000002969 0.010358388 0.008324113 0.000012087 0.002088141 0.004922228 0.000007607 0.003878799 -0.005153544 -0.000007498 0.000886556 -0.000988792 -0.000001909 -0.000974895 -0.004150482 -0.000004197 -0.003446902 0.013259988 0.000015518 -0.007877081 0.011100153 0.000012014 -0.001626461 -0.005559849 -0.000008546 -0.001095374 0.000943196 -0.000744500 -0.000109692 -0.001992641 0.001523691 -0.000108883 -0.001987995 -0.001530934 -0.001095858 0.000940513 0.000747587 -0.000310270 0.002073372 0.001159773 0.000890841 -0.000622457 -0.001388918 0.000890962 -0.000627141 0.001387614 -0.000310860 0.002076840 -0.001153314 -0.001708431 -0.001787614 -0.000002685 0.001729139 0.000181312 0.000000152 0.002876222 0.003383704 0.000005107 0.002150461 -0.003475041 -0.000006301 -0.004136737 0.002398707 0.000003542 -0.003546917 -0.006264207 -0.000009125 -0.004210232 -0.007203895 -0.000009415 -0.000080659 -0.007931637 0.005436590 -0.000084134 -0.007919461 -0.005455752 0.013259988 0.003928030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.610932008563 -580.610952685893 -0.000020677331 -580.610950888633 0.000001797260 -580.610953390888 -0.000002502255 -580.610953438156 -0.000000047268 -580.610953443115 -0.000000004959 -580.610953445051 -0.000000001937 -580.610953445090 -0.000000000039 -580.610953445119 -0.000000000029 -580.610953445 9 5.775016636539e+02 -3.069104620234e+03 1.051262537237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13233 0.85936 0.94517 0.90149 1.01019 1.10327 1.31536 0.22624 0.29137 0.48289 1.17431 0.81402 0.71911 0.63837 0.86090 0.90393 0.85930 0.01303 0.19138 0.03472 1.17432 0.81420 0.72334 0.63490 0.86537 0.90284 0.88180 0.07858 0.20299 0.16357 1.17432 0.81420 0.72334 0.63490 0.86537 0.90272 0.88191 0.07858 0.20275 0.16381 1.17430 0.81424 0.72271 0.62693 0.86199 0.90416 0.88610 0.08386 0.18779 0.13448 1.17430 0.81424 0.72271 0.62693 0.86199 0.90425 0.88601 0.08386 0.18795 0.13431 1.17431 0.81428 0.72358 0.62285 0.90271 0.89431 0.85378 0.16123 0.17820 0.05731 1.17439 0.81393 0.75209 0.41795 0.90527 0.90829 0.77175 -0.15252 -0.35560 0.20474 1.17440 0.81402 0.75166 0.56073 0.91843 0.93036 0.76036 0.11202 0.17994 0.26017 1.17437 0.81397 0.74848 0.56233 0.91742 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0.215471 0.191371 0.198697 0.198698 0.191370 0.186643 0.198604 0.233060 0.224641 0.246156 0.234980 0.243372 0.218887 0.218884 0.00000 7.39988554e-02 -6.29530478e-01 -8.32302457e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1881 -1.6001 -0.0021 1.6111 -78.2444 -78.6561 -88.6902 8.5795 0.0111 0.0144 3.6192 3.2075 -6.8267 8.5795 0.0111 0.0144 -69.5120 14.2124 0.0027 -20.2010 -35.7757 -0.0472 -3.2379 2.2367 0.0121 -0.0235 -4405.4694 -460.3293 -412.7936 173.5747 0.2616 -30.1971 0.0067 0.0154 -0.1100 -815.5987 -867.0135 -158.6042 0.0602 -0.0062 -8.3169 0 -580.6109534 9.324E-9 1.028E-4 2.6907523,2.3846955,-5.0754477,6.3786703,0.0082335,0.0107361 C01 [X(C13H18O1)] 0.0739989 -0.6295305 -0.0008323 @ -0.000234100 -0.000102281 0.000000484 -0.000219255 -0.000029395 -0.000000992 0.000039368 -0.000009356 -0.000022158 0.000039453 -0.000009425 0.000022962 0.000005829 -0.000017701 -0.000087262 0.000006078 -0.000017941 0.000087495 0.000094314 -0.000039159 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AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000221526 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1373.inp" -scrdir="/scratch/" chk=000221526-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 000221526 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 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 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000497 0.000102 0.007929 0.002324 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.284925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.7294915341 176 408 176 52 52 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.787296 0.000000 6.550858 1.557141 0.000000 6.550832 1.557148 2.550389 0.000000 8.061347 2.570078 1.546936 2.982901 0.000000 8.061325 2.570084 2.982910 1.546935 2.550480 0.000000 8.618232 3.009714 2.555915 2.555901 1.547175 1.547166 0.000000 4.260738 1.527116 2.560425 2.560427 3.931976 3.931978 4.435199 0.000000 3.688604 2.566929 3.648699 3.648531 4.941821 4.941694 5.575240 1.420973 0.000000 3.766495 2.568595 3.172979 3.173171 4.617603 4.617738 4.978756 1.416686 2.425867 0.000000 2.386683 3.869054 4.834531 4.834397 6.231709 6.231603 6.865598 2.470037 1.407494 2.814844 0.000000 2.502268 3.876158 4.488581 4.488708 5.981171 5.981268 6.391753 2.473304 2.818925 1.413378 2.450885 0.000000 1.406659 4.384418 5.179660 5.179645 6.676209 6.676198 7.217082 2.857311 2.442802 2.444187 1.416372 1.416978 0.000000 1.463370 6.660970 7.283614 7.283608 8.809643 8.809640 9.282632 5.161080 4.893889 4.303904 3.724828 2.891554 2.452310 0.000000 6.196099 1.111505 2.163362 2.163372 2.784078 2.784083 3.348020 2.146940 2.605832 3.454856 4.012179 4.620244 4.839888 7.239949 0.000000 6.369449 2.191721 1.107249 3.511397 2.195278 3.990434 3.518968 2.779198 3.559386 3.445493 4.647266 4.565056 5.071452 7.164917 2.501909 0.000000 6.444116 2.186875 1.109878 2.824524 2.180745 3.391466 2.832968 2.801882 4.081841 2.881562 5.076879 4.168908 5.114669 6.965344 3.082666 1.778021 0.000000 6.444082 2.186865 2.824500 1.109880 3.391436 2.180751 2.832944 2.801872 4.081676 2.881767 5.076740 4.169039 5.114647 6.965332 3.082663 3.831130 2.645100 0.000000 6.369384 2.191729 3.511396 1.107248 3.990433 2.195284 3.518959 2.779190 3.559082 3.445775 4.647016 4.565247 5.071409 7.164887 2.501932 4.353809 3.831147 1.778022 0.000000 8.379647 2.845364 2.180794 3.395254 1.110257 2.829277 2.179684 4.244238 4.992018 5.189870 6.346546 6.510721 7.006246 9.273139 2.603187 2.509635 3.094035 4.073864 4.225964 0.000000 8.685632 3.528298 2.188595 3.988592 1.107626 3.513714 2.193268 4.741845 5.766501 5.261991 6.983530 6.574529 7.336103 9.349468 3.795728 2.531030 2.502895 4.218560 5.038596 1.779756 0.000000 8.685592 3.528303 3.988601 2.188592 3.513716 1.107626 2.193259 4.741844 5.766311 5.262189 6.983364 6.574675 7.336081 9.349457 3.795733 5.038598 4.218594 2.502909 2.531028 3.839743 4.359712 0.000000 8.379621 2.845372 3.395266 2.180795 2.829289 1.110259 2.179688 4.244239 4.991885 5.189994 6.346435 6.510812 7.006233 9.273133 2.603195 4.225963 4.073893 3.094042 2.509648 2.655253 3.839754 1.779755 0.000000 8.613718 3.420736 2.834000 2.833983 2.180122 2.180115 1.110225 4.638910 5.931162 4.862442 7.108700 6.241361 7.243880 9.111191 4.038976 3.842839 2.659098 2.659067 3.842820 3.092629 2.504454 2.504445 3.092632 0.000000 9.700879 4.014214 3.517294 3.517285 2.192870 2.192865 1.107546 5.486676 6.555991 6.083590 7.883178 7.496882 8.296749 10.387038 4.168398 4.362795 3.842950 3.842934 4.362795 2.502496 2.536747 2.536746 2.502504 1.781065 0.000000 4.551040 2.766301 3.875044 3.874761 4.938801 4.938574 5.628955 2.178275 1.097151 3.423125 2.164905 3.916045 3.432315 5.853548 2.338127 3.720289 4.555125 4.554869 3.719785 4.743990 5.811336 5.811005 4.743743 6.174145 6.500592 0.000000 4.657553 2.779511 3.046392 3.046766 4.352954 4.353221 4.531678 2.179563 3.426876 1.096952 3.911672 2.162955 3.429729 4.948044 3.838804 3.532017 2.420888 2.421358 3.532546 5.120228 4.891518 4.891919 5.120465 4.194304 5.631253 4.339535 0.000000 2.563303 4.755460 5.739602 5.739406 7.078059 7.077897 7.764594 3.467750 2.189636 3.909271 1.094581 3.433765 2.165332 4.023152 4.705440 5.456360 6.076928 6.076730 5.455999 7.068149 7.837451 7.837197 7.067977 8.088189 8.742032 2.515061 5.005992 0.000000 2.793648 4.739959 5.189467 5.189675 6.652260 6.652426 6.977229 3.454705 3.913254 2.171859 3.450619 1.094493 2.192758 2.589631 5.583538 5.307375 4.666755 4.666985 5.307700 7.297411 7.151234 7.151492 7.297567 6.666354 8.082630 5.010401 2.474287 4.345869 0.000000 2.047624 7.659365 8.308096 8.308044 9.839558 9.839514 10.344738 6.142059 5.718850 5.370754 4.434130 3.964639 3.330115 1.100088 8.169566 8.133089 8.027706 8.027644 8.132978 10.258802 10.380950 10.380874 10.258755 10.198857 11.446353 6.598657 6.045018 4.491945 3.683570 0.000000 2.133852 6.654305 7.363092 7.042811 8.841959 8.577072 9.132139 5.212012 5.123725 4.228925 4.094459 2.877707 2.776889 1.107999 7.312653 7.409838 6.973374 6.621372 6.857760 9.369873 9.425777 8.997667 9.109932 8.890274 10.234739 6.123964 4.739518 4.521386 2.383302 1.804927 0.000000 2.133860 6.654477 7.042984 7.363310 8.577252 8.842180 9.132360 5.212171 5.123894 4.229039 4.094602 2.877780 2.776986 1.107999 7.312790 6.857914 6.621580 6.973614 7.410027 9.110088 8.997849 9.426014 9.370066 8.890520 10.234958 6.124149 4.739604 4.521523 2.383269 1.804921 1.809260 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:14,7,5,6,3,4,9,10,11,12,2,8,13,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:32OCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s8;s9;s10;s1s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0804654 0.2764649 0.2718419 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= 7260 NPrTT= 36394 LenC2= 6634 LenP2D= 22250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.20D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.339522501101 -580.417568906802 -0.078046405702 -580.593271119030 -0.175702212228 -580.594731337823 -0.001460218793 -580.610239132744 -0.015507794921 -580.610977214259 -0.000738081515 -580.610996567040 -0.000019352781 -580.611006224960 -0.000009657919 -580.610961442083 0.000044782877 -580.610961117203 0.000000324880 -580.610961730277 -0.000000613074 -580.610961751996 -0.000000021719 -580.610961769180 -0.000000017184 -580.610961769459 -0.000000000279 -580.610961769500 -0.000000000041 -580.610961769517 -0.000000000016 -580.610961770 16 5.775016359122e+02 -3.069104641567e+03 1.051262552351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095569. 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= 15576 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= 6.51D-15 1.01D-09 XBig12= 2.85D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 1.03D+02 2.41D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 4.22D-01 6.90D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 1.88D-04 1.58D-03. 51 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 1.68D-08 9.64D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 8.74D-13 8.97D-08. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 5.96D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 440 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.091 3.307 128.062 -0.002 -0.009 97.481 307.314 2.734 261.439 -0.003 -0.039 149.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.100S Mon Dec 4 21:01:12 2017 -18.78583 -9.95620 -9.94698 -9.90061 -9.89906 -9.89857 -9.89759 -9.89677 -9.89537 -9.88460 -9.88460 -9.88434 -9.88378 -9.88377 -0.96082 -0.77282 -0.74357 -0.69228 -0.67192 -0.65976 -0.65383 -0.61693 -0.55305 -0.54109 -0.53783 -0.51017 -0.48542 -0.47256 -0.42802 -0.42330 -0.40768 -0.39826 -0.39264 -0.38111 -0.38068 -0.37076 -0.36055 -0.35367 -0.34129 -0.32359 -0.32049 -0.31265 -0.30870 -0.29161 -0.28611 -0.27406 -0.26869 -0.26537 -0.25226 -0.24832 -0.22007 -0.18155 -0.03204 -0.01680 0.04838 0.08827 0.09057 0.10198 0.10490 0.10818 0.10921 0.11610 0.12275 0.13212 0.14182 0.14901 0.15866 0.16662 0.17117 0.17135 0.17904 0.18526 0.19106 0.19391 0.19845 0.20362 0.21111 0.21802 0.21894 0.22346 0.23201 0.23539 0.23651 0.23962 0.26611 0.28172 0.29207 0.29880 0.30240 0.30305 0.30459 0.31311 0.32772 0.33158 0.34045 0.35002 0.35857 0.37121 0.37306 0.37442 0.38756 0.39749 0.41219 0.42224 0.42802 0.43646 0.44283 0.44317 0.45179 0.45740 0.46642 0.48638 0.48674 0.51718 0.51722 0.52337 0.54064 0.58182 0.58366 0.62274 0.62978 0.66018 0.66676 0.70823 0.72385 0.72790 0.78857 0.79194 0.79943 0.80771 0.85809 0.87545 0.91157 0.93639 0.94328 0.96370 0.97169 0.99294 1.01310 1.02735 1.04814 1.05449 1.06288 1.07316 1.09666 1.11785 1.11908 1.12057 1.15872 1.17556 1.17769 1.20075 1.21691 1.22657 1.26000 1.29564 1.37055 1.39483 1.44172 1.45713 1.50378 1.79219 22.32259 22.50184 22.51588 22.55888 22.58602 22.60508 22.62594 22.66914 22.67799 22.68888 22.71652 22.73701 22.79662 41.56507 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 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 H -0.267674 -0.209145 -0.441858 -0.441854 -0.396585 -0.396580 -0.382530 0.559617 -0.462047 -0.405012 -0.351224 -0.378867 0.310027 -0.537714 0.198624 0.215471 0.193258 0.193265 0.215470 0.191372 0.198698 0.198699 0.191372 0.186637 0.198599 0.233054 0.224649 0.246158 0.234967 0.243373 0.218890 0.218887 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 O C C C C C C C C C C C C C -0.267674 -0.010521 -0.033129 -0.033119 -0.006515 -0.006509 0.002706 0.559617 -0.228994 -0.180363 -0.105066 -0.143899 0.310027 0.143436 0.00000 6.29573672e-02 -6.30718089e-01 3.24100434e-04 2.00090785e+02 3.30682523e+00 1.28061905e+02 -2.01182572e-03 -9.19682129e-03 9.74814512e+01 -13.1444 -10.6911 -0.0007 -0.0005 0.0006 7.0723 27.4177 55.9665 81.4587 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 26.6504 55.9386 81.3773 110.5165 182.1520 185.9584 225.8156 240.8778 247.4253 265.5839 346.9994 393.5200 412.3133 419.6452 429.8652 478.5240 487.2242 538.5042 553.6491 632.2913 733.3728 734.9161 779.7718 782.0654 809.0387 826.8564 830.6072 859.5823 889.4093 890.8204 915.1730 937.4967 959.9436 986.1640 991.4740 1004.3263 1048.2698 1051.7940 1070.4589 1100.9938 1110.9921 1113.2458 1136.9011 1156.0325 1177.1744 1180.7374 1207.7624 1228.4096 1232.5719 1257.3058 1262.5368 1288.3258 1304.7105 1309.1345 1328.2428 1334.6458 1339.0871 1344.0971 1352.1776 1386.7975 1418.6678 1437.0155 1458.9469 1459.4944 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