Gaussian 09 GINC-KIMIK2026 CBGUSER 000103393 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17550.inp" -scrdir="/scratch/" chk=000103393.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103393 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 3 10 10 4 6 8 5 16 17 7 18 19 20 21 22 9 23 15 12 13 11 14 24 25 26 27 28 29 30 31 32 33 34 35 1.4275 1.3677 1.2234 1.5434 1.5321 1.4749 1.5362 1.1007 1.0946 1.5036 1.0943 1.0962 1.0956 1.095 1.0975 1.3466 1.089 1.2009 1.5026 1.5054 1.5107 1.5187 1.0952 1.0951 1.0947 1.095 1.0946 1.0908 1.0958 1.0953 1.0952 1.0942 1.0952 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 6 3 3 3 5 5 16 4 4 4 7 7 18 3 3 3 20 20 21 5 5 9 7 7 12 1 1 2 10 10 10 14 14 24 9 9 9 26 26 27 9 9 9 29 29 30 11 11 11 32 32 33 1 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 4 6 8 6 8 8 5 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 9 23 23 12 13 13 2 11 11 14 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.6455 109.55 107.7939 108.7344 110.0898 111.201 109.396 113.9964 108.4298 112.6054 108.2153 109.0957 103.9249 111.0506 111.5901 110.221 111.0831 107.1298 105.5275 111.9505 111.8317 110.6179 108.9554 107.6583 105.5434 127.5681 114.7771 117.6525 125.0479 120.4814 114.4676 125.7733 109.0219 125.2048 112.1142 108.3763 108.4553 109.3592 109.3158 109.1721 110.3752 111.5832 110.4603 107.8056 108.7066 107.8036 114.8505 109.7692 109.8505 106.4591 107.6169 108.0413 111.002 110.4012 111.0365 108.2421 107.7997 108.2489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 3 8 3 8 8 15 8 15 15 35 15 35 2 34 2 34 -1 -1 -2 -2 180.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9751 179.9528 180.012 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 10 10 10 3 3 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 23 23 7 7 7 13 13 13 7 7 7 12 12 12 1 1 1 2 2 2 10 10 10 24 24 24 25 25 25 1 1 1 1 1 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 4 6 8 2 11 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 7 18 19 7 18 19 7 18 19 9 23 9 23 9 23 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 14 24 25 14 24 25 32 33 34 32 33 34 32 33 34 -61.7178 178.4944 59.9954 0.0049 179.9669 -56.5308 -177.128 68.4461 61.84 -58.7572 -173.1831 -176.7504 62.6524 -51.7735 175.4713 52.8736 -64.4587 56.0257 -66.5719 176.0958 -66.4547 170.9477 53.6154 176.6197 52.0899 -64.8191 -62.6633 172.8069 55.898 49.7958 -74.734 168.357 -90.4753 88.9476 34.3408 -146.2363 149.1153 -31.4618 179.9982 0.6813 0.5898 -178.7272 120.702 0.853 -119.0507 -59.9447 -179.7938 60.3026 6.5658 126.4504 -114.8875 -172.8198 -52.9352 65.7269 179.2267 -59.9745 58.429 -0.811 119.9877 -121.6087 60.0101 -179.9549 -59.8889 -60.2188 59.8162 179.8822 -179.691 -59.656 60.41 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7913 LenP2D= 25916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.61D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00163 0.00321 0.00366 0.00526 0.00545 0.00697 0.00719 0.01297 0.01480 0.01581 0.02614 0.02786 0.03056 0.03645 0.03706 0.03791 0.04411 0.04646 0.04805 0.05179 0.05443 0.05454 0.05628 0.05669 0.05709 0.05712 0.06896 0.07054 0.07117 0.07227 0.07308 0.07618 0.07982 0.08649 0.09211 0.09626 0.11544 0.12501 0.12844 0.13138 0.15660 0.15777 0.15976 0.15995 0.16003 0.16004 0.16007 0.16012 0.16048 0.16074 0.16114 0.16226 0.16337 0.18137 0.20377 0.21576 0.22142 0.22258 0.23363 0.23782 0.24749 0.25628 0.26418 0.26938 0.28788 0.29047 0.30232 0.30669 0.31535 0.31987 0.32065 0.32376 0.33654 0.33966 0.34135 0.34147 0.34149 0.34180 0.34203 0.34219 0.34233 0.34244 0.34254 0.34272 0.34282 0.34345 0.34378 0.34522 0.34718 0.34855 0.35340 0.35944 0.37952 0.41965 0.50907 0.56804 0.90830 1.07972 RFO step: Lambda=-2.99442247D-07. 1 2 3 0.00202896 0.00000248 0.00000000 0.00000187 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.88961 2.64756 2.36307 2.94609 2.91652 2.79140 2.93514 2.09327 2.08152 2.87052 2.08759 2.09185 2.08529 2.08314 2.08244 2.57919 2.08080 2.32804 2.87367 2.87057 2.88019 2.90980 2.08802 2.09489 2.09489 2.08659 2.09467 2.08165 2.09394 2.09496 2.08694 2.08680 2.08433 2.03042 2.10039 1.94264 1.78235 1.90339 1.97250 1.93051 1.92682 2.00544 1.86203 1.90133 1.91279 1.90354 1.87423 1.94247 1.90547 1.91923 1.93570 1.90046 1.85869 1.91609 1.92515 1.92399 1.90501 1.89829 1.89489 2.21514 2.01459 2.05304 2.11077 2.16858 2.00382 2.17393 1.90915 2.20003 1.96704 1.89495 1.86649 1.95404 1.92849 1.84686 1.93744 1.95341 1.93745 1.88597 1.85926 1.88672 1.97807 1.92461 1.93215 1.87177 1.89306 1.85938 1.94097 1.92600 1.93299 1.88925 1.87566 1.89737 3.19421 3.11793 3.15140 3.15979 -1.04768 3.12604 1.08697 0.08226 -3.04652 -0.84105 -2.96474 1.30023 1.15280 -0.97090 -2.98912 -2.95995 1.19954 -0.81868 -3.13449 1.04878 -1.04363 1.06007 -1.03985 -3.13225 -1.11238 3.07089 0.97848 -3.07580 1.06490 -0.96836 -0.97992 -3.12240 1.12752 1.06730 -1.07518 -3.10844 -1.60998 1.49948 0.51503 -2.65869 2.55478 -0.61894 3.13106 -0.00444 0.02222 -3.11329 2.12247 0.01362 -2.09621 -1.02466 -3.13352 1.03984 0.04310 2.14156 -2.08840 -3.09274 -0.99428 1.05894 -2.84701 -0.67191 1.31362 0.30763 2.48273 -1.81492 1.12720 -3.05909 -0.95723 -1.01516 1.08173 -3.09959 -3.06897 -0.97207 1.12979 0.00008 -0.00010 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00005 -0.00007 -0.00001 -0.00004 0.00000 -0.00003 -0.00004 -0.00006 -0.00004 -0.00023 -0.00001 -0.00004 -0.00004 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00004 0.00002 -0.00007 0.00005 0.00003 0.00004 -0.00008 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00008 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00016 0.00019 -0.00012 0.00006 -0.00002 -0.00008 -0.00011 -0.00001 -0.00005 -0.00010 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00009 -0.00004 -0.00008 -0.00017 -0.00018 0.00008 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00017 0.00009 0.00005 0.00008 -0.00012 -0.00007 -0.00001 -0.00002 0.00004 -0.00008 0.00002 0.00007 -0.00004 -0.00005 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-0.00041 -0.00044 0.00051 -0.00022 0.00008 -0.00002 0.00001 -0.00011 0.00004 -0.00004 -0.00004 0.00000 -0.00001 -0.00006 0.00002 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 0.00000 0.00002 0.00006 0.00006 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00000 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00006 0.00006 -0.00007 -0.00018 0.00021 0.00005 -0.00008 0.00011 0.00007 -0.00006 -0.00009 0.00002 -0.00007 0.00008 0.00000 -0.00004 -0.00009 -0.00002 0.00007 0.00003 -0.00001 -0.00008 -0.00004 -0.00002 0.00011 -0.00019 0.00006 0.00012 -0.00001 -0.00013 0.00014 0.00004 0.00006 -0.00009 0.00002 -0.00007 -0.00008 0.00010 -0.00010 0.00013 0.00002 -0.00002 -0.00001 0.00006 -0.00008 0.00002 -0.00003 0.00000 -0.00009 0.00013 0.00001 -0.00001 -0.00012 -0.00002 -0.00007 0.00007 0.00009 0.00007 0.00006 -0.00031 0.00020 -0.00001 0.00074 0.00051 0.00072 -0.00001 -0.00033 0.00048 0.00047 0.00055 0.00055 0.00055 0.00062 0.00064 0.00063 0.00070 0.00033 0.00036 0.00028 0.00020 0.00024 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2.88008 2.90968 2.08806 2.09481 2.09486 2.08653 2.09463 2.08162 2.09388 2.09493 2.08690 2.08674 2.08429 2.03037 2.10016 1.94279 1.78232 1.90329 1.97258 1.93049 1.92673 2.00554 1.86213 1.90120 1.91272 1.90363 1.87413 1.94249 1.90555 1.91917 1.93555 1.90053 1.85872 1.91618 1.92514 1.92388 1.90498 1.89828 1.89495 2.21489 2.01472 2.05316 2.11084 2.16839 2.00394 2.17398 1.90930 2.19984 1.96713 1.89483 1.86654 1.95395 1.92855 1.84687 1.93744 1.95339 1.93743 1.88603 1.85922 1.88674 1.97821 1.92460 1.93206 1.87184 1.89298 1.85934 1.94083 1.92607 1.93297 1.88933 1.87570 1.89735 3.19418 3.11692 3.15165 3.16000 -1.04749 3.12608 1.08716 0.08287 -3.04727 -0.84045 -2.96420 1.30090 1.15350 -0.97024 -2.98833 -2.95932 1.20012 -0.81797 -3.13476 1.04849 -1.04392 1.05960 -1.04033 -3.13274 -1.11282 3.07043 0.97802 -3.07627 1.06454 -0.96877 -0.98024 -3.12261 1.12727 1.06687 -1.07550 -3.10881 -1.60847 1.50091 0.51656 -2.65724 2.55630 -0.61750 3.13072 -0.00505 0.02196 -3.11380 2.12368 0.01476 -2.09507 -1.02322 -3.13214 1.04122 0.04612 2.14476 -2.08531 -3.08997 -0.99133 1.06179 -2.84960 -0.67465 1.31086 0.30366 2.47862 -1.81906 1.12592 -3.06032 -0.95846 -1.01628 1.08066 -3.10066 -3.07008 -0.97314 1.12872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000031 0.007854 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.979166e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 3 10 10 4 6 8 5 16 17 7 18 19 20 21 22 9 23 15 12 13 11 14 24 25 26 27 28 29 30 31 32 33 34 35 1.5291 1.401 1.2505 1.559 1.5434 1.4771 1.5532 1.1077 1.1015 1.519 1.1047 1.107 1.1035 1.1023 1.102 1.3649 1.1011 1.2319 1.5207 1.519 1.5241 1.5398 1.1049 1.1086 1.1086 1.1042 1.1084 1.1016 1.1081 1.1086 1.1044 1.1043 1.103 1.0745 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 6 3 3 3 5 5 16 4 4 4 7 7 18 3 3 3 20 20 21 5 5 9 7 7 12 1 1 2 10 10 10 14 14 24 9 9 9 26 26 27 9 9 9 29 29 30 11 11 11 32 32 33 1 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 4 6 8 6 8 8 5 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 9 23 23 12 13 13 2 11 11 14 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 120.3435 111.3053 102.1209 109.0562 113.0157 110.6102 110.3986 114.9032 106.6862 108.9384 109.5947 109.065 107.3857 111.2951 109.1752 109.9636 110.9074 108.8885 106.4952 109.7838 110.3028 110.2365 109.149 108.7639 108.5693 126.9182 115.4273 117.6304 120.9382 124.2503 114.8107 124.5568 109.3862 126.0525 112.7033 108.5729 106.942 111.9584 110.4941 105.8173 111.0072 111.922 111.0078 108.058 106.5275 108.1011 113.3348 110.2722 110.7043 107.2445 108.4642 106.5344 111.2095 110.3519 110.7519 108.2463 107.4672 108.7115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 3 8 3 8 15 8 15 35 15 2 34 2 -1 -1 -2 183.0147 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 178.6441 180.5621 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 10 10 10 3 3 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19 5 5 23 23 7 7 7 13 13 13 7 7 7 12 12 12 1 1 1 2 2 2 10 10 10 24 24 24 25 25 1 1 1 1 1 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 4 6 8 2 11 5 16 17 5 16 17 5 16 17 20 21 22 20 21 22 20 21 22 7 18 19 7 18 19 7 18 19 9 23 9 23 9 23 12 13 12 13 26 27 28 26 27 28 29 30 31 29 30 31 14 24 25 14 24 25 32 33 34 32 33 34 32 33 -60.0279 179.109 62.2787 4.7132 -174.5527 -48.1883 -169.8672 74.4974 66.0503 -55.6285 -171.2639 -169.5929 68.7283 -46.9071 -179.5932 60.0906 -59.7953 60.7375 -59.5788 -179.4647 -63.7349 175.9489 56.063 -176.2303 61.0142 -55.483 -56.145 -178.9005 64.6023 61.152 -61.6035 -178.1007 -92.2452 85.9141 29.509 -152.3317 146.378 -35.4626 179.3967 -0.2546 1.273 -178.3783 121.6087 0.7801 -120.104 -58.7088 -179.5374 59.5785 2.4696 122.7024 -119.6565 -177.2009 -56.9681 60.673 -163.1219 -38.4979 75.2648 17.6258 142.2499 -103.9874 64.5839 -175.273 -54.8452 -58.1645 61.9786 -177.5935 -175.8388 -55.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307309 0.000000 1.427502 2.716717 0.000000 2.427827 2.839682 1.543396 0.000000 2.949098 3.709900 2.582700 1.536180 0.000000 2.392049 4.219071 1.532125 2.520710 3.064929 0.000000 4.313439 4.486086 3.901146 2.506011 1.503625 4.453551 0.000000 2.359173 2.773403 1.474941 2.490786 3.874563 2.454342 4.993801 0.000000 4.941340 4.601137 4.773236 3.390248 2.557958 5.570262 1.346577 5.755216 0.000000 1.367742 1.223376 2.366121 2.892608 3.479348 3.665138 4.547485 2.822203 4.818840 0.000000 2.345175 2.431009 3.675858 4.250727 4.474861 4.716319 5.504011 4.188725 5.599146 1.510704 0.000000 6.427382 5.890572 6.177856 4.716398 3.954601 6.938146 2.528791 7.063118 1.502562 6.240213 6.993709 0.000000 4.549461 3.877177 4.776800 3.673214 3.028828 5.811278 2.477083 5.694281 1.505371 4.081955 4.585657 2.529329 0.000000 3.698892 2.817365 4.876331 5.225222 5.497630 6.089026 6.259740 5.157322 6.051555 2.513193 1.518716 7.283917 4.793116 0.000000 3.413405 3.341292 2.675800 3.540138 5.002112 3.496647 6.005989 1.200860 6.690615 3.620470 4.903607 7.915745 6.593292 5.666810 0.000000 3.364258 3.709596 2.160477 1.100673 2.151371 2.728956 2.751872 2.746184 3.774245 3.902655 5.311469 4.888562 4.381619 6.261055 3.619121 0.000000 2.791847 2.236805 2.208833 1.094591 2.158278 3.490152 2.662948 2.725821 3.133184 2.714842 4.101085 4.380245 3.187716 4.784068 3.567457 1.729009 0.000000 2.600051 3.495708 2.801305 2.189598 1.094263 3.366578 2.154539 4.163844 2.787655 3.015921 3.702715 4.261449 2.760869 4.748919 5.318014 3.074219 2.612816 0.000000 3.373583 4.601979 2.877065 2.173840 1.096194 2.769233 2.105583 4.235744 3.341411 4.214469 5.143447 4.594706 3.994916 6.319538 5.387432 2.459453 3.062583 1.743926 0.000000 3.359779 4.874615 2.191484 2.756306 3.385839 1.095575 4.561315 2.784009 5.780365 4.526907 5.704807 7.021483 6.259979 7.013651 3.655187 2.506916 3.749012 3.970754 2.954979 0.000000 2.618443 4.656221 2.189585 2.839191 2.793358 1.095017 4.206019 3.415069 5.345809 3.936220 4.766063 6.718367 5.617337 6.204410 4.523712 3.176185 3.867332 2.939421 2.244895 1.782900 0.000000 2.691456 4.639851 2.176294 3.481901 4.085402 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85928 0.94370 0.91315 1.26349 0.99373 1.20253 0.46077 0.12122 0.36222 1.13248 0.85915 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AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348211 0.000000 1.529116 2.898929 0.000000 2.549709 3.026952 1.559006 0.000000 3.000578 3.638832 2.623406 1.553212 0.000000 2.389816 4.354071 1.543357 2.587265 3.210968 0.000000 4.449835 4.567874 3.952420 2.536449 1.519016 4.554457 0.000000 2.448487 3.066693 1.477146 2.496743 3.898354 2.480550 5.029929 0.000000 5.177898 4.706803 4.876624 3.440304 2.580871 5.719420 1.364850 5.810024 0.000000 1.401028 1.250484 2.542758 3.110559 3.510981 3.734420 4.734427 3.038857 5.104620 0.000000 2.388189 2.475890 3.842554 4.519197 4.614446 4.726626 5.839705 4.359685 6.120088 1.524131 0.000000 6.675815 6.107725 6.255824 4.746083 3.962576 7.024725 2.511846 7.105876 1.520680 6.598042 7.610687 0.000000 4.969014 3.973499 5.031445 3.822734 3.132489 6.124308 2.550295 5.855467 1.519041 4.498558 5.332041 2.560973 0.000000 3.745885 2.906884 5.076415 5.446832 5.421110 6.128536 6.386077 5.503055 6.339337 2.550595 1.539800 7.727322 5.236616 0.000000 3.539211 3.734317 2.708134 3.571039 5.050534 3.530658 6.062057 1.231945 6.752381 3.898830 5.130339 7.966479 6.743545 6.165804 0.000000 3.471200 4.006361 2.156207 1.107711 2.189403 2.755842 2.752973 2.778265 3.775122 4.154088 5.580258 4.838932 4.470643 6.539226 3.674456 0.000000 2.903925 2.446175 2.181388 1.101495 2.177941 3.518374 2.782026 2.639168 3.262572 2.965844 4.443624 4.536589 3.346224 5.123659 3.501497 1.780303 0.000000 2.662655 3.145344 2.876842 2.181741 1.104703 3.616609 2.173807 4.158284 2.786632 2.888050 3.768919 4.277533 2.818194 4.459324 5.320806 3.096439 2.513734 0.000000 3.242252 4.459869 2.847898 2.193598 1.106960 2.859683 2.149758 4.250948 3.386127 4.076261 5.026114 4.618500 4.094795 6.004347 5.445003 2.557797 3.095152 1.772049 0.000000 3.380279 5.075138 2.180027 2.839583 3.601660 1.103486 4.707183 2.763318 5.941798 4.643763 5.756157 7.100263 6.553565 7.115245 3.617801 2.554093 3.787966 4.262927 3.212321 0.000000 2.609837 4.698533 2.185812 2.837906 2.881493 1.102349 4.230733 3.434888 5.446577 3.955476 4.768225 6.742419 5.920037 6.139523 4.563130 3.104460 3.863925 3.227335 2.222145 1.797468 0.000000 2.606064 4.714440 2.184691 3.537892 4.196306 1.101980 5.601802 2.708903 6.721997 3.943502 4.706870 8.070735 6.996392 6.202299 3.555463 3.768083 4.345306 4.429785 3.841258 1.792862 1.789755 0.000000 5.177413 5.519800 4.457432 3.067675 2.226247 4.787066 1.101111 5.503013 2.114049 5.648375 6.789635 2.677690 3.525957 7.432961 6.497306 2.893630 3.483306 3.092691 2.431546 4.713693 4.433129 5.878391 0.000000 2.481486 3.258254 3.994479 4.658965 4.459809 4.582027 5.733365 4.802437 6.120480 2.148637 1.104934 7.613146 5.465717 2.205508 5.719560 5.705676 4.803536 3.565027 4.666708 5.662179 4.386331 4.563407 6.629003 0.000000 2.739453 3.055721 4.137372 5.103345 5.412727 4.891584 6.724385 4.390433 7.094331 2.129934 1.108570 8.594789 6.356942 2.189788 4.984006 6.089786 5.065052 4.679541 5.741040 5.917154 5.077071 4.628295 7.621197 1.765659 0.000000 7.284085 6.695655 7.043160 5.595203 4.621925 7.787978 3.251859 7.976917 2.179460 7.128102 7.973883 1.108568 2.832053 7.951580 8.882822 5.798112 5.398918 4.747592 5.211275 7.949142 7.399748 8.809661 3.469338 7.904239 9.014023 0.000000 7.051042 6.762463 6.456272 4.933127 4.156568 7.029314 2.638708 7.331759 2.187565 7.172754 8.251163 1.104177 3.518776 8.525520 8.196472 4.806111 4.907470 4.691881 4.611479 6.959367 6.716059 8.113883 2.329466 8.187370 9.196571 1.790809 0.000000 7.112367 6.228976 6.628961 5.102852 4.610216 7.544668 3.243367 7.280696 2.179377 6.905172 7.985016 1.108450 2.838568 8.001239 8.007314 5.146442 4.685026 4.923970 5.392256 7.577179 7.402934 8.576296 3.443869 8.129681 8.938101 1.776713 1.791201 0.000000 3.993552 2.989726 4.262512 3.296406 2.721728 5.423275 2.726411 5.099996 2.201485 3.428410 4.232654 3.527526 1.101562 4.205757 6.022200 4.152766 2.827041 2.134547 3.711264 5.988088 5.259242 6.199899 3.817014 4.404742 5.255573 3.859672 4.372342 3.841573 0.000000 5.508173 4.097707 5.475343 4.252297 3.910558 6.711911 3.279504 6.054480 2.168339 4.884437 5.790371 2.806882 1.108067 5.551948 6.781669 4.814860 3.528614 3.694294 4.950332 7.077031 6.659426 7.566809 4.163232 6.106528 6.755470 3.157668 3.824393 2.631969 1.779030 0.000000 5.675780 4.737043 5.922240 4.792677 3.884960 6.933926 3.268585 6.831159 2.174222 5.146260 5.725642 2.841893 1.108605 5.439881 7.753894 5.471690 4.399344 3.410651 4.711032 7.427291 6.605167 7.776956 4.169996 5.751143 6.804941 2.663065 3.847797 3.218207 1.793315 1.776515 0.000000 4.015397 3.047107 5.244975 5.313484 5.041561 6.324136 5.814398 5.852558 5.610361 2.860599 2.195677 6.931099 4.418532 1.104360 6.622650 6.413080 4.959532 4.012715 5.684570 7.273350 6.209557 6.569485 6.890243 2.555656 3.112536 7.052282 7.779508 7.231932 3.462529 4.787862 4.476480 0.000000 4.556837 3.982116 5.979967 6.455100 6.353035 6.897015 7.344605 6.411582 7.299907 3.501589 2.184756 8.671156 6.178604 1.104285 7.044255 7.549817 6.197111 5.352055 6.840184 7.930808 6.850310 6.856578 8.382181 2.566492 2.506716 8.816177 9.476326 8.982631 5.177821 6.527791 6.257226 1.789618 0.000000 4.124443 2.724460 5.279778 5.620050 5.830322 6.493505 6.716420 5.434440 6.580009 2.777659 2.188854 7.916718 5.405701 1.102979 5.910460 6.666811 5.113303 4.967981 6.535889 7.406892 6.667118 6.567405 7.771950 3.117595 2.569881 8.207132 8.754579 8.041672 4.418635 5.503883 5.707501 1.779723 1.793736 0.000000 4.545651 4.496060 3.782526 4.568754 6.076368 4.532192 7.008350 2.306165 7.630291 4.770979 5.919130 8.777846 7.580721 6.856087 1.074455 4.584719 4.388058 6.348560 6.498188 4.522152 5.591409 4.456971 7.419498 6.595436 5.661922 9.719095 9.012090 8.719989 6.889743 7.504845 8.605628 7.379404 7.699205 6.469583 0.000000 0.6487886 0.3756462 0.2837042 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7850 LenP2D= 25535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.76D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.427682787936 -656.467717256732 -0.040034468795 -656.697501549697 -0.229784292966 -655.884292997071 0.813208552627 -656.776457191392 -0.892164194321 -656.852227302730 -0.075770111338 -656.854100538204 -0.001873235474 -656.854189000632 -0.000088462428 -656.854227278409 -0.000038277777 -656.854234965301 -0.000007686893 -656.854327863193 -0.000092897892 -656.854327928947 -0.000000065753 -656.854328012737 -0.000000083790 -656.854328090264 -0.000000077527 -656.854328102992 -0.000000012728 -656.854328104020 -0.000000001027 -656.854328104059 -0.000000000039 -656.854328104078 -0.000000000019 -656.854328104 18 6.544202676610e+02 -3.574960794821e+03 1.241201471903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11506520e-01 -2.96151463e-02 5.62786184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 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 1 1 0.007594301 0.012269307 0.026995079 -0.008571439 -0.000688317 -0.037064265 -0.007665526 -0.039530142 -0.018784833 -0.009821477 -0.009080899 -0.007553658 -0.003420214 -0.001738181 0.003580788 0.009542530 0.001305787 0.010786561 -0.004823319 -0.013894713 0.002972321 -0.036963426 0.003659814 0.037909372 0.008263107 0.012813289 -0.001276167 0.009772071 0.031113798 0.026922300 0.000034950 0.003872319 -0.003799465 0.001995564 -0.009169874 0.002839008 -0.001703193 0.004522625 -0.001840375 -0.000641865 0.005173611 -0.004109806 0.037043324 -0.009951006 -0.040285073 0.001629430 -0.005810500 0.000216784 0.004098626 0.004901676 -0.001016048 0.002914606 0.007018027 0.001424440 0.002310230 -0.004975358 0.004745958 -0.002281749 -0.002138222 -0.004087180 -0.006125657 0.002015481 0.002300056 0.005280044 0.000181879 -0.000961675 -0.003997649 -0.007830013 -0.000684568 -0.000813739 -0.002249061 0.008824249 0.004042706 -0.002973058 0.007306450 -0.005882521 0.006100616 0.001784600 -0.002837759 -0.005946266 0.000234474 -0.001949991 0.004093956 -0.007096083 0.005912447 -0.002392025 0.002400599 -0.001616733 0.005223272 -0.006280833 -0.004529131 0.007664868 0.003175674 -0.004632736 0.001021718 -0.003281653 0.001253617 0.005675068 0.003563380 0.002554124 0.000291498 -0.004767593 0.004036448 -0.000550973 -0.005092816 0.040285073 0.011655956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.871581363408 -656.872744352471 -0.001162989063 -656.872739746190 0.000004606281 -656.872746243955 -0.000006497765 -656.872835030215 -0.000088786260 -656.872834293151 0.000000737064 -656.872835367174 -0.000001074023 -656.872835375291 -0.000000008116 -656.872835419773 -0.000000044482 -656.872835423281 -0.000000003508 -656.872835423517 -0.000000000236 -656.872835423582 -0.000000000065 -656.872835423567 0.000000000015 -656.872835424 13 6.534069755946e+02 -3.520224095906e+03 1.214563468219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800490 -18.757668 -10.025038 -9.995445 -9.914838 -9.913197 -9.908655 -9.902103 -9.898069 -9.896498 -9.894192 -9.888063 -9.885401 -9.882375 -9.879930 -0.999231 -0.926913 -0.757069 -0.728952 -0.706066 -0.683944 -0.663998 -0.615933 -0.615452 -0.600869 -0.572262 -0.537095 -0.514459 -0.463668 -0.456638 -0.445012 -0.431964 -0.423030 -0.414084 -0.400568 -0.384870 -0.375756 -0.373921 -0.365383 -0.360161 -0.350165 -0.338202 -0.332187 -0.331118 -0.327453 -0.321941 -0.315667 -0.311850 -0.302820 -0.298373 -0.290601 -0.278976 -0.259378 -0.247454 -0.242654 -0.218728 -0.195129 -0.044311 -0.020338 -0.006380 0.010570 0.073368 0.080724 0.082979 0.095267 0.100961 0.109693 0.113157 0.117599 0.123871 0.125478 0.137045 0.140469 0.150626 0.157133 0.159856 0.162260 0.165415 0.171452 0.173895 0.180509 0.184115 0.189576 0.193924 0.196236 0.201042 0.205636 0.208829 0.213060 0.218389 0.221021 0.231406 0.238067 0.257156 0.266587 0.268537 0.273750 0.280565 0.285285 0.293094 0.305444 0.311180 0.314718 0.326868 0.336904 0.343519 0.348002 0.356379 0.375471 0.379621 0.383735 0.388259 0.391281 0.400267 0.419522 0.423503 0.438532 0.446359 0.455764 0.474021 0.487584 0.495258 0.508322 0.521563 0.534687 0.540100 0.560647 0.565650 0.589631 0.614400 0.641135 0.665813 0.670114 0.697308 0.724737 0.759654 0.811973 0.838220 0.845908 0.862895 0.877250 0.882101 0.892208 0.915772 0.945042 0.957135 0.964242 0.975566 0.991903 1.017884 1.024405 1.053822 1.059347 1.080190 1.085117 1.091108 1.093500 1.106104 1.109871 1.127281 1.134489 1.153478 1.167637 1.214941 1.239968 1.261251 1.274373 1.307267 1.326176 1.345520 1.357838 1.366773 1.476133 1.730769 1.778829 22.362902 22.396632 22.442548 22.563509 22.577091 22.610038 22.631196 22.645931 22.658198 22.663691 22.684695 22.748631 22.766475 41.557938 41.559585 29.115139 29.116561 15.957544 15.960913 15.949695 15.956511 15.956156 15.958062 15.956699 15.955297 15.957218 15.957734 15.956156 15.956455 15.956057 2.481089 2.782717 1.551396 1.460821 1.468190 1.527414 1.642878 1.420987 1.359711 1.542623 1.500408 1.513616 1.617280 1.374344 1.257564 1.335556 1.186269 1.023686 1.431020 1.467711 1.457853 0.980059 1.128691 1.205577 1.202177 1.239602 1.512480 1.097032 1.114995 1.346037 1.245568 1.153494 1.271492 1.224100 1.839530 1.276206 1.290071 2.260172 1.451145 1.283263 2.305290 1.207176 2.194360 1.764514 1.432204 1.425410 1.287029 1.909697 1.193147 1.087520 1.234551 1.147138 1.091277 1.114272 1.116392 1.073142 0.953291 1.079979 1.441901 1.203185 1.083552 1.041008 1.124940 1.074250 1.233902 1.088564 1.200342 1.316513 1.125964 1.168533 1.283596 1.343001 1.512070 1.377668 1.421061 1.238225 1.431896 1.364775 1.389293 1.523286 1.406534 1.459285 1.472163 1.599964 1.556437 1.479207 1.358574 1.672850 1.585597 1.485738 1.605881 1.265042 1.422781 1.884147 2.232480 2.340443 1.892225 2.269801 2.297387 1.764109 1.698119 1.857225 1.869590 1.711665 2.072642 2.513234 1.958167 2.337833 2.295264 1.840614 2.119767 2.201324 1.715065 1.751258 2.022416 2.642534 2.163975 2.152288 2.352830 2.410815 2.373453 2.363523 2.712806 3.433172 2.799115 2.927570 3.061816 3.009412 2.896978 3.097472 3.014339 3.055251 3.003398 3.062224 2.915776 2.785300 2.665885 2.542560 2.648201 2.685500 2.684488 2.604710 2.646647 2.679339 2.666052 2.707202 2.822703 2.618898 2.813850 2.896174 2.973056 2.720023 2.994755 2.994871 3.072111 2.853241 2.839731 2.857291 5.196040 5.379446 57.395596 57.402643 57.394349 57.401480 57.404903 57.394563 57.389091 57.377985 57.391899 57.394792 57.382102 57.393550 57.442108 105.840983 105.845364 6.534069755946D+02 PT5514.600S 2017-07-29T22:11:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.252388 -0.217587 0.241092 -0.506280 -0.486755 -0.787389 -0.353990 0.273375 0.402625 0.276148 -0.504018 -0.793149 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85919 0.94980 0.92917 1.24661 0.96610 1.18817 0.46681 0.16071 0.39785 1.13253 0.85913 0.97488 0.86577 1.02492 1.30459 1.04730 0.35582 0.44237 0.23416 1.17454 0.81378 0.75131 0.53061 0.90608 0.71892 0.86926 0.02515 -0.01246 -0.01022 1.17432 0.81414 0.72664 0.64927 0.81431 0.93257 0.90910 0.02914 0.24276 0.16800 1.17426 0.81417 0.72333 0.65510 0.86230 0.92566 0.88562 0.07153 0.19121 0.15636 1.17423 0.81425 0.72611 0.71940 0.93993 0.89535 0.88240 0.23646 0.18489 0.16734 1.17443 0.81406 0.74730 0.50872 0.87150 0.90244 0.81153 0.11669 0.16682 0.21397 1.17454 0.81382 0.76199 0.24276 0.84850 0.80837 0.88737 0.06475 0.15387 -0.00378 1.17449 0.81411 0.75797 0.37282 0.87278 0.87813 0.78717 -0.08277 -0.11433 0.14184 1.17469 0.81397 0.81121 0.25198 0.74230 0.84165 0.83820 0.14028 0.03121 0.07264 1.17424 0.81422 0.72611 0.64385 0.91790 0.85447 0.91157 0.19382 0.07203 0.17933 1.17423 0.81432 0.72546 0.72567 0.88074 0.92299 0.91596 0.15638 0.24549 0.22634 1.17421 0.81429 0.72256 0.73869 0.92977 0.88063 0.91673 0.23044 0.17216 0.22507 1.17424 0.81442 0.72492 0.68199 0.92031 0.86089 0.92731 0.21190 0.14217 0.20387 1.17453 0.81404 0.74307 0.56458 0.85876 0.78336 0.90802 0.22140 0.23940 0.20882 0.51179 0.26796 0.50950 0.20881 0.51473 0.26643 0.51515 0.27928 0.50820 0.27427 0.50999 0.25862 0.50859 0.24991 0.51698 0.26597 0.50795 0.24996 0.50597 0.25135 0.50761 0.27706 0.51161 0.26192 0.50775 0.27480 0.51227 0.23936 0.50702 0.26953 0.50778 0.27729 0.50981 0.27077 0.51069 0.27378 0.50807 0.25232 0.49920 0.21682 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.296883 -0.241474 0.233030 -0.460259 -0.459529 -0.740359 -0.327466 0.247814 0.397777 0.281878 -0.487538 -0.787567 -0.804547 -0.662025 -0.515978 0.220254 0.281687 0.218841 0.205567 0.217531 0.231388 0.241507 0.217052 0.242082 0.242678 0.215330 0.226468 0.217448 0.248374 0.223447 0.214930 0.219419 0.215529 0.239617 0.283980 0.00000 4.46561409e-02 -1.51143049e-01 5.24042018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1135 -0.3842 1.3320 1.3909 -85.9422 -85.2025 -92.0330 0.2308 0.7471 3.0532 1.7837 2.5234 -4.3071 0.2308 0.7471 3.0532 29.8955 -8.7405 -12.6959 15.5668 1.4546 -21.8063 21.0129 -12.9925 9.2148 13.5225 -3225.3729 -1793.8967 -552.7755 -61.7411 -114.5973 -10.6346 -25.7032 -116.8754 -15.8292 -807.0861 -605.0166 -387.8061 24.5485 -32.8956 -52.4306 0 -656.8728354 4.331E-9 4.567E-5 1.3261311,1.8760993,-3.2022304,0.1715632,0.5554736,2.2699488 C01 [X(C13H20O2)] 0.0446561 -0.151143 0.524042 @ 0.000002980 0.000151383 -0.000004794 -0.000047615 0.000055049 0.000040577 -0.000028770 0.000004738 -0.000042786 -0.000030127 -0.000026114 -0.000026065 -0.000028316 -0.000015016 -0.000010609 0.000022759 -0.000010281 0.000019658 0.000001882 0.000009225 0.000020933 0.000128997 -0.000038499 -0.000120648 0.000003206 0.000009539 -0.000031391 0.000185532 -0.000161140 0.000022455 -0.000108525 0.000051323 -0.000023068 -0.000009398 -0.000037036 -0.000012854 0.000029284 -0.000004524 0.000021001 0.000035909 0.000022686 0.000000800 -0.000126467 -0.000012066 0.000168832 -0.000011534 0.000027422 0.000006042 0.000021025 -0.000037786 0.000029517 -0.000019367 -0.000004283 -0.000005603 -0.000005024 0.000013618 -0.000042507 -0.000001598 -0.000007305 0.000013290 0.000014699 -0.000010114 -0.000026375 -0.000033782 0.000006233 -0.000026976 0.000016566 0.000040274 0.000009330 0.000006523 0.000001996 -0.000005781 -0.000026546 -0.000008853 -0.000021763 0.000011979 0.000001906 -0.000022245 0.000012581 0.000032036 -0.000003424 0.000003242 -0.000005536 0.000015327 -0.000010945 -0.000002754 -0.000011171 -0.000019372 -0.000005836 0.000030512 0.000024794 -0.000026921 0.000001969 0.000015968 -0.000018934 0.000007447 -0.000014147 -0.000017659 -0.000013612 0.000002667 -0.000018554 0.000028168 -0.000019059 0.000041784 0.000015816 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000103393 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18715.inp" -scrdir="/scratch/" chk=000103393-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 000103393 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000051 0.088930 0.029099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.169712e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3808318231 190 440 190 57 57 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348211 0.000000 1.529116 2.898929 0.000000 2.549709 3.026952 1.559006 0.000000 3.000578 3.638832 2.623405 1.553211 0.000000 2.389816 4.354071 1.543357 2.587265 3.210967 0.000000 4.449835 4.567874 3.952419 2.536448 1.519016 4.554457 0.000000 2.448487 3.066693 1.477147 2.496743 3.898354 2.480550 5.029928 0.000000 5.177898 4.706803 4.876624 3.440304 2.580871 5.719420 1.364850 5.810024 0.000000 1.401028 1.250484 2.542759 3.110559 3.510981 3.734420 4.734428 3.038858 5.104621 0.000000 2.388189 2.475890 3.842553 4.519196 4.614445 4.726626 5.839704 4.359684 6.120088 1.524130 0.000000 6.675815 6.107724 6.255824 4.746082 3.962577 7.024725 2.511846 7.105876 1.520680 6.598042 7.610686 0.000000 4.969014 3.973499 5.031445 3.822733 3.132489 6.124307 2.550294 5.855467 1.519040 4.498558 5.332041 2.560973 0.000000 3.745885 2.906884 5.076415 5.446832 5.421110 6.128536 6.386077 5.503055 6.339337 2.550595 1.539800 7.727321 5.236615 0.000000 3.539211 3.734318 2.708134 3.571040 5.050534 3.530657 6.062057 1.231945 6.752382 3.898830 5.130339 7.966479 6.743545 6.165805 0.000000 3.471200 4.006361 2.156207 1.107712 2.189404 2.755842 2.752973 2.778266 3.775122 4.154089 5.580258 4.838932 4.470643 6.539226 3.674457 0.000000 2.903924 2.446175 2.181388 1.101495 2.177941 3.518373 2.782026 2.639168 3.262571 2.965844 4.443623 4.536588 3.346224 5.123658 3.501497 1.780303 0.000000 2.662655 3.145344 2.876841 2.181741 1.104703 3.616609 2.173807 4.158284 2.786632 2.888050 3.768918 4.277533 2.818194 4.459324 5.320806 3.096439 2.513734 0.000000 3.242252 4.459869 2.847897 2.193597 1.106960 2.859683 2.149758 4.250948 3.386127 4.076261 5.026114 4.618501 4.094795 6.004347 5.445002 2.557797 3.095152 1.772049 0.000000 3.380278 5.075137 2.180026 2.839583 3.601659 1.103485 4.707182 2.763318 5.941798 4.643762 5.756156 7.100263 6.553564 7.115245 3.617800 2.554093 3.787965 4.262926 3.212320 0.000000 2.609836 4.698533 2.185812 2.837906 2.881492 1.102348 4.230733 3.434888 5.446577 3.955476 4.768225 6.742419 5.920037 6.139524 4.563129 3.104460 3.863925 3.227335 2.222144 1.797468 0.000000 2.606063 4.714440 2.184691 3.537892 4.196306 1.101980 5.601802 2.708903 6.721997 3.943501 4.706869 8.070735 6.996391 6.202299 3.555462 3.768084 4.345306 4.429784 3.841258 1.792862 1.789754 0.000000 5.177413 5.519800 4.457432 3.067675 2.226247 4.787065 1.101112 5.503014 2.114050 5.648376 6.789635 2.677690 3.525957 7.432961 6.497307 2.893630 3.483306 3.092691 2.431546 4.713692 4.433128 5.878391 0.000000 2.481486 3.258254 3.994479 4.658965 4.459809 4.582027 5.733365 4.802437 6.120480 2.148637 1.104934 7.613146 5.465717 2.205509 5.719560 5.705676 4.803535 3.565027 4.666709 5.662178 4.386331 4.563406 6.629004 0.000000 2.739453 3.055721 4.137372 5.103345 5.412727 4.891584 6.724385 4.390433 7.094330 2.129933 1.108570 8.594788 6.356942 2.189788 4.984006 6.089787 5.065051 4.679541 5.741040 5.917154 5.077071 4.628295 7.621197 1.765659 0.000000 7.284086 6.695655 7.043160 5.595202 4.621926 7.787978 3.251860 7.976917 2.179460 7.128102 7.973883 1.108568 2.832053 7.951580 8.882823 5.798112 5.398917 4.747592 5.211275 7.949141 7.399748 8.809661 3.469338 7.904239 9.014023 0.000000 7.051042 6.762462 6.456272 4.933126 4.156568 7.029313 2.638708 7.331759 2.187565 7.172754 8.251162 1.104177 3.518775 8.525519 8.196472 4.806111 4.907470 4.691881 4.611479 6.959367 6.716059 8.113883 2.329466 8.187370 9.196571 1.790808 0.000000 7.112367 6.228976 6.628961 5.102853 4.610217 7.544668 3.243367 7.280697 2.179378 6.905173 7.985015 1.108449 2.838568 8.001239 8.007314 5.146443 4.685026 4.923970 5.392257 7.577179 7.402935 8.576296 3.443869 8.129682 8.938101 1.776712 1.791201 0.000000 3.993553 2.989726 4.262512 3.296406 2.721729 5.423275 2.726411 5.099997 2.201485 3.428411 4.232654 3.527526 1.101562 4.205757 6.022200 4.152766 2.827040 2.134548 3.711265 5.988088 5.259242 6.199899 3.817015 4.404742 5.255573 3.859673 4.372342 3.841573 0.000000 5.508174 4.097707 5.475343 4.252297 3.910559 6.711911 3.279503 6.054480 2.168338 4.884437 5.790371 2.806881 1.108067 5.551948 6.781669 4.814860 3.528614 3.694295 4.950332 7.077030 6.659426 7.566809 4.163232 6.106528 6.755470 3.157668 3.824392 2.631969 1.779030 0.000000 5.675781 4.737043 5.922240 4.792677 3.884960 6.933926 3.268585 6.831160 2.174221 5.146261 5.725642 2.841893 1.108605 5.439881 7.753895 5.471690 4.399344 3.410651 4.711032 7.427291 6.605168 7.776956 4.169997 5.751144 6.804941 2.663065 3.847796 3.218207 1.793315 1.776515 0.000000 4.015398 3.047107 5.244975 5.313483 5.041561 6.324136 5.814398 5.852558 5.610360 2.860598 2.195677 6.931098 4.418532 1.104360 6.622650 6.413081 4.959531 4.012715 5.684570 7.273349 6.209558 6.569485 6.890243 2.555657 3.112536 7.052282 7.779507 7.231932 3.462529 4.787862 4.476480 0.000000 4.556837 3.982116 5.979967 6.455100 6.353034 6.897015 7.344605 6.411583 7.299906 3.501589 2.184756 8.671156 6.178604 1.104286 7.044256 7.549818 6.197110 5.352055 6.840184 7.930807 6.850310 6.856578 8.382182 2.566492 2.506716 8.816177 9.476325 8.982631 5.177821 6.527791 6.257227 1.789618 0.000000 4.124444 2.724460 5.279779 5.620050 5.830322 6.493505 6.716420 5.434441 6.580009 2.777659 2.188854 7.916718 5.405702 1.102979 5.910460 6.666812 5.113303 4.967982 6.535890 7.406892 6.667118 6.567405 7.771950 3.117596 2.569881 8.207132 8.754579 8.041673 4.418635 5.503884 5.707501 1.779723 1.793736 0.000000 4.545651 4.496060 3.782527 4.568755 6.076368 4.532192 7.008350 2.306165 7.630292 4.770979 5.919130 8.777846 7.580721 6.856087 1.074455 4.584718 4.388059 6.348560 6.498187 4.522151 5.591409 4.456971 7.419499 6.595436 5.661922 9.719095 9.012090 8.719990 6.889743 7.504845 8.605628 7.379404 7.699205 6.469583 0.000000 C13H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,6,11,8,5,7,4,9,10,3,2,1/E:(3,4)/CRV:2.2,7.2,9.3,11.3,12.3,14.1/rA:35OO1CCCCC3C2C3C3CCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s5;s3;s7;s1s2;s10;s9;s9;s11;s8;s4;s4;s5;s5;s6;s6;s6;s7;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6487886 0.3756462 0.2837042 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= 8515 NPrTT= 42570 LenC2= 7850 LenP2D= 25535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.76D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.466851178249 -656.469250763064 -0.002399584815 -656.682735434947 -0.213484671883 -656.034271707583 0.648463727364 -656.821772016992 -0.787500309409 -656.869233633910 -0.047461616918 -656.872338252102 -0.003104618192 -656.872581888396 -0.000243636294 -656.872641892307 -0.000060003912 -656.872650077077 -0.000008184770 -656.872794441096 -0.000144364019 -656.872794122614 0.000000318483 -656.872794692273 -0.000000569660 -656.872794741987 -0.000000049713 -656.872794790685 -0.000000048698 -656.872794791832 -0.000000001148 -656.872794791887 -0.000000000054 -656.872794791927 -0.000000000040 -656.872794791954 -0.000000000027 -656.872794792 19 6.534071173732e+02 -3.520224281729e+03 1.214563537741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123628. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.80D+02 5.57D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 1.36D+02 3.56D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 3.77D-01 7.59D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 1.02D-04 1.01D-03. 51 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 9.48D-09 1.21D-05. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 2.77D-13 5.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.789 12.455 152.058 -2.334 1.193 129.688 230.657 30.347 238.127 -1.185 9.445 254.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110S 2017-07-29T22:20:59.000+02:00 -18.80050 -18.75766 -10.02504 -9.99545 -9.91485 -9.91319 -9.90867 -9.90208 -9.89808 -9.89650 -9.89419 -9.88806 -9.88538 -9.88237 -9.87993 -0.99923 -0.92691 -0.75707 -0.72894 -0.70606 -0.68395 -0.66400 -0.61593 -0.61545 -0.60087 -0.57226 -0.53710 -0.51446 -0.46367 -0.45664 -0.44501 -0.43196 -0.42303 -0.41409 -0.40057 -0.38487 -0.37575 -0.37392 -0.36538 -0.36016 -0.35017 -0.33820 -0.33219 -0.33112 -0.32745 -0.32194 -0.31567 -0.31185 -0.30282 -0.29837 -0.29060 -0.27897 -0.25938 -0.24746 -0.24266 -0.21873 -0.19512 -0.04431 -0.02035 -0.00638 0.01057 0.07336 0.08072 0.08297 0.09528 0.10096 0.10969 0.11315 0.11760 0.12387 0.12548 0.13704 0.14047 0.15062 0.15713 0.15985 0.16226 0.16540 0.17145 0.17390 0.18051 0.18412 0.18958 0.19392 0.19623 0.20105 0.20563 0.20882 0.21306 0.21839 0.22101 0.23140 0.23807 0.25714 0.26659 0.26853 0.27375 0.28056 0.28527 0.29311 0.30544 0.31118 0.31473 0.32686 0.33690 0.34350 0.34801 0.35637 0.37551 0.37963 0.38374 0.38826 0.39129 0.40027 0.41949 0.42349 0.43856 0.44637 0.45573 0.47403 0.48759 0.49526 0.50833 0.52157 0.53466 0.54009 0.56066 0.56569 0.58957 0.61440 0.64114 0.66582 0.67011 0.69731 0.72471 0.75967 0.81201 0.83821 0.84591 0.86290 0.87725 0.88210 0.89221 0.91576 0.94503 0.95711 0.96423 0.97556 0.99191 1.01788 1.02440 1.05382 1.05935 1.08019 1.08512 1.09111 1.09350 1.10611 1.10987 1.12727 1.13449 1.15347 1.16764 1.21494 1.23997 1.26125 1.27438 1.30727 1.32617 1.34552 1.35785 1.36677 1.47613 1.73076 1.77880 22.36290 22.39663 22.44256 22.56351 22.57709 22.61004 22.63120 22.64593 22.65820 22.66369 22.68470 22.74865 22.76647 41.55794 41.55958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.296827 -0.241422 0.232895 -0.460339 -0.459446 -0.740224 -0.327535 0.247840 0.397940 0.281764 -0.487571 -0.787555 -0.804588 -0.661948 -0.515949 0.220296 0.281698 0.218828 0.205542 0.217507 0.231365 0.241492 0.217051 0.242088 0.242670 0.215321 0.226455 0.217437 0.248350 0.223446 0.214931 0.219405 0.215508 0.239599 0.283976 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 O O C C C C C C C C C C C C C -0.296827 -0.241422 0.232895 0.041655 -0.035076 -0.049859 -0.110484 0.247840 0.397940 0.281764 -0.002814 -0.128342 -0.117861 0.012564 -0.231973 0.00000 -6.80404775e-02 -1.34788340e-01 -5.25996924e-01 1.58788879e+02 1.24547678e+01 1.52057773e+02 -2.33420578e+00 1.19317445e+00 1.29688280e+02 -21.8912 -8.8581 -6.8752 -0.0005 -0.0003 0.0004 5.7700 19.1958 27.1444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.4917 18.2702 26.7942 49.8381 59.5139 72.1767 93.1945 108.1872 131.7277 151.8310 170.4596 186.4933 187.4445 205.6397 226.6529 271.0615 282.7028 301.4161 328.7402 342.7870 375.0220 390.5588 425.8274 457.6714 524.4305 543.3927 552.5660 574.1667 627.6124 656.1043 670.8613 711.7862 746.9893 791.4718 794.7505 818.6319 839.2987 871.9122 927.4708 947.5829 957.9861 990.9044 1004.6531 1013.7773 1030.5774 1063.0763 1080.5941 1081.5446 1083.0961 1119.0812 1131.4646 1149.9944 1177.7708 1202.2331 1238.9354 1242.9104 1271.2299 1300.6438 1333.1019 1347.3722 1354.0383 1386.7513 1388.3150 1395.9058 1398.5575 1444.7952 1451.4870 1454.5546 1460.1566 1463.5127 1469.0534 1470.1417 1472.1320 1474.8266 1482.6447 1488.3442 1643.4761 1692.4240 2135.0575 2956.6965 2964.6236 2989.8778 2992.8115 2996.2202 3000.3709 3004.1125 3028.2534 3032.7310 3045.5369 3053.5911 3075.1363 3081.8087 3090.9354 3095.1875 3099.7428 3103.6902 3106.7187 3113.0910 3427.4347 2.8292 3.0788 2.5700 2.4187 5.4784 2.9811 3.7381 1.1320 2.7504 2.8329 1.6105 1.1871 1.4791 1.6994 2.3293 3.4193 2.4051 3.1330 3.1137 3.4196 2.7079 2.8033 3.9143 2.4140 4.0612 3.1155 3.1689 3.6667 1.2287 3.9538 1.2557 4.0894 1.9186 1.3770 2.1006 2.2752 1.7390 3.2606 2.0314 1.4210 1.9236 1.2493 1.8851 1.8823 2.9947 2.2264 1.6430 1.9579 1.7266 2.2041 2.5455 2.4046 2.4567 2.4455 1.8478 1.1866 1.3090 1.2403 1.7454 1.3683 1.4329 1.2100 1.2963 1.2090 1.2365 1.0860 1.0639 1.0510 1.0574 1.0686 1.0509 1.0428 1.0640 1.0591 1.0510 1.0805 9.3851 6.3967 6.0396 1.0371 1.0391 1.0598 1.0612 1.0389 1.0645 1.0378 1.0969 1.0962 1.0963 1.0957 1.0976 1.0914 1.1005 1.0974 1.0959 1.1000 1.1004 1.1008 1.1595 0.0006 0.0006 0.0011 0.0035 0.0114 0.0092 0.0191 0.0078 0.0281 0.0385 0.0276 0.0243 0.0306 0.0423 0.0705 0.1480 0.1133 0.1677 0.1983 0.2367 0.2244 0.2519 0.4182 0.2979 0.6581 0.5420 0.5701 0.7122 0.2852 1.0028 0.3330 1.2207 0.6307 0.5082 0.7817 0.8983 0.7218 1.4605 1.0295 0.7518 1.0401 0.7227 1.1210 1.1398 1.8739 1.4825 1.1304 1.3494 1.1934 1.6263 1.9200 1.8736 2.0078 2.0826 1.6711 1.0800 1.2464 1.2362 1.8276 1.4635 1.5478 1.3710 1.4721 1.3880 1.4249 1.3357 1.3206 1.3101 1.3282 1.3485 1.3362 1.3279 1.3585 1.3573 1.3612 1.4102 14.9354 10.7950 16.2209 5.3418 5.3810 5.5821 5.6001 5.4950 5.6459 5.5184 5.9265 5.9402 5.9913 6.0194 6.1155 6.1073 6.1944 6.1942 6.2040 6.2431 6.2576 6.2857 8.0252 0.2670 0.1382 0.0982 1.0198 3.5010 0.6889 1.0613 0.4102 0.2993 1.2800 0.4121 0.8488 0.6035 0.6005 2.1342 6.4922 1.9837 0.5825 3.4762 5.0623 5.0394 3.9588 0.4397 3.6127 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