Gaussian 09 GINC-KIMIK2024 CBGUSER 000271198 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.10586099999983 0 1 AuxInfo=1/0/N:11,16,19,17,18,14,15,9,10,13,12,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1,19.4/rA:35P4OOOO1O1NCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s2s8;s3s8;s8;s4s6s8;s7;s13;s13;s4;s14;s15;s17s18;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10718.inp" -scrdir="/scratch/" chk=000271198.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271198 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 4 4 6 7 7 8 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 5 7 9 10 12 16 12 13 27 9 10 11 12 20 21 22 23 24 25 26 14 15 17 28 18 29 30 31 32 19 33 19 34 35 1.6499 1.6545 1.4615 1.7603 1.4384 1.4373 1.374 1.4554 1.2056 1.4283 1.0386 1.5471 1.5457 1.5343 1.5351 1.1082 1.1152 1.1152 1.1073 1.0973 1.0995 1.0998 1.4123 1.4091 1.3944 1.0862 1.3957 1.0916 1.0949 1.0953 1.0947 1.3985 1.09 1.3983 1.0907 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 5 1 1 12 1 1 13 9 9 9 10 10 11 2 2 2 8 8 20 3 3 3 8 8 22 8 8 8 24 24 25 4 4 6 7 7 14 13 13 17 13 13 18 4 4 4 30 30 31 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 5 7 5 7 7 9 10 16 13 27 27 10 11 12 11 12 12 8 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 6 8 8 14 15 15 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 104.8311 113.6293 104.6477 113.4482 100.1069 118.4705 116.6254 117.3934 116.6066 120.7164 116.6958 113.3213 111.2405 108.9628 109.0199 108.8744 112.2297 106.3514 113.0842 109.5719 101.4026 111.7542 111.0321 109.5023 114.1797 101.4393 109.1028 111.0353 111.2577 109.3519 111.9562 111.5224 111.6834 107.3775 107.1095 106.9046 122.3267 109.8441 127.6753 118.283 121.6915 119.9254 119.68 120.5322 119.7872 119.3197 121.8606 118.8191 110.409 108.3958 102.5976 110.9017 112.2906 111.8868 120.5797 119.557 119.8628 120.9624 119.2533 119.7843 119.5316 120.2421 120.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 16 16 12 12 12 1 1 27 27 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 7 7 15 15 7 7 14 14 13 13 28 28 13 13 29 29 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 3 3 3 7 7 7 7 7 7 9 9 9 10 10 10 12 12 16 16 16 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 10 10 10 13 27 13 27 13 27 8 20 21 8 22 23 6 8 30 31 32 14 15 14 15 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 4 6 4 6 4 6 17 28 17 28 18 29 18 29 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -46.2625 -170.6752 58.6201 44.0679 168.5955 -64.167 64.8502 -150.6412 173.2309 -42.2605 -62.9576 81.551 54.7198 -70.669 173.663 -50.4967 -169.988 74.6796 -5.8235 178.3652 47.1628 -74.4988 167.0204 150.1108 -33.5322 4.502 -179.141 -54.4531 69.7512 -167.6648 -174.489 -50.2847 72.2992 69.8326 -165.9631 -43.3791 52.4278 166.3562 -71.6005 172.5161 -73.5555 48.4878 -70.0232 43.9052 165.9485 60.6424 -179.0169 -59.4671 -60.845 59.4957 179.0455 178.0252 -61.634 57.9157 -155.4149 29.0576 -31.7141 152.7585 87.2401 -88.2873 176.226 -4.0416 -0.1975 179.535 -176.4053 3.887 -0.107 -179.8146 0.248 179.9883 -179.4865 0.2538 0.3675 -179.5759 -179.9159 0.1407 0.0075 179.6676 -179.7321 -0.072 -0.3197 -179.9799 179.6234 -0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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= 11325 NPrTT= 57062 LenC2= 9968 LenP2D= 31553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.36D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00285 0.00311 0.00384 0.00612 0.01010 0.01269 0.01339 0.01827 0.01966 0.02035 0.02056 0.02068 0.02111 0.02111 0.02126 0.02132 0.02140 0.02582 0.03926 0.04006 0.04388 0.05123 0.05547 0.05573 0.05608 0.05773 0.06151 0.06971 0.08911 0.09441 0.09741 0.10189 0.10574 0.11752 0.11987 0.13141 0.13829 0.14462 0.15107 0.15553 0.15945 0.15977 0.15998 0.15999 0.16000 0.16001 0.16007 0.16013 0.16091 0.16154 0.16203 0.16503 0.18279 0.19991 0.21992 0.22009 0.22161 0.23702 0.24858 0.25435 0.26201 0.26428 0.27207 0.28083 0.28873 0.29222 0.31081 0.32076 0.32401 0.32796 0.32927 0.33689 0.33723 0.33939 0.34070 0.34217 0.34274 0.34467 0.34718 0.34749 0.34834 0.35225 0.35326 0.37852 0.38251 0.40679 0.40980 0.41423 0.41655 0.41818 0.42820 0.45129 0.45609 0.46082 0.47201 0.50612 0.67114 1.07388 RFO step: Lambda=-5.85509322D-08. 1 2 3 0.00181787 0.00000158 0.00000000 0.00000099 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.28418 3.28762 2.97816 3.30495 2.81047 2.81594 2.62430 2.80724 2.36230 2.69319 1.93461 2.92989 2.92826 2.94648 2.91491 2.09416 2.07968 2.07778 2.09694 2.08909 2.08643 2.08568 2.68398 2.68319 2.66584 2.07388 2.66589 2.06990 2.08414 2.08264 2.07568 2.67182 2.07081 2.67230 2.07048 2.06879 1.81404 1.95080 1.83893 2.00402 1.72249 2.09989 2.03624 2.04900 2.02028 2.21233 1.99838 2.03068 1.93836 1.88893 1.90177 1.88354 1.98178 1.86591 1.96217 1.91154 1.80877 1.91659 1.93312 1.92945 1.99934 1.80701 1.90214 1.93905 1.89319 1.92148 1.92940 1.93360 1.92757 1.89078 1.89093 1.89031 2.15466 1.95383 2.17245 2.07207 2.12321 2.08781 2.09569 2.09351 2.09398 2.08814 2.10294 2.09211 1.92297 1.91540 1.82751 1.91011 1.94530 1.94124 2.10365 2.08286 2.09666 2.11131 2.07757 2.09431 2.07976 2.10147 2.10194 -0.72983 -2.90091 1.07267 0.66655 2.80286 -1.22372 1.10269 -2.35912 2.97260 -0.48920 -1.11944 1.70195 0.97326 -1.16247 3.06149 -0.85689 -2.97109 1.26725 -0.05327 -3.12576 1.06725 -1.03717 -3.12224 2.96763 -0.18821 0.15138 -3.00446 -1.05582 1.07705 -3.07016 -3.12035 -0.98748 1.14850 1.13983 -3.01048 -0.87451 1.00238 3.04225 -1.12665 3.07017 -1.17315 0.94113 -1.14798 0.89189 3.00617 1.03848 3.13472 -1.05402 -1.06065 1.03559 3.13003 3.08469 -1.10226 0.99219 -2.61854 0.59299 -0.44826 2.76327 1.62692 -1.44474 3.12392 -0.02159 -0.00372 3.13396 -3.12587 0.01850 0.00135 -3.13746 0.00255 3.13931 -3.13513 0.00163 0.00224 -3.13571 3.14107 0.00312 0.00101 3.13684 -3.13572 0.00011 -0.00342 -3.13925 3.13449 -0.00134 0.00001 0.00008 -0.00015 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00014 -0.00017 0.00001 0.00009 0.00008 -0.00005 -0.00005 -0.00002 0.00007 0.00000 -0.00001 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0.00000 0.00007 0.00017 0.00006 0.00013 0.00025 0.00016 0.00029 0.00025 0.00016 0.00029 0.00026 0.00017 0.00030 0.00036 0.00035 0.00030 0.00029 0.00028 0.00023 0.00030 0.00029 0.00024 0.00004 0.00002 0.00007 0.00005 0.00012 0.00011 -0.00009 -0.00010 -0.00028 -0.00028 -0.00013 -0.00018 0.00006 0.00001 0.00031 0.00010 0.00031 0.00011 0.00013 0.00003 0.00018 0.00008 -0.00012 -0.00014 0.00009 0.00006 -0.00010 -0.00008 0.00000 0.00002 0.00001 0.00012 -0.00010 -0.00003 -0.00006 0.00002 -0.00001 0.00005 0.00008 -0.00010 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00004 0.00003 -0.00003 -0.00006 0.00002 -0.00002 0.00006 0.00003 0.00005 0.00007 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00008 -0.00004 -0.00003 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 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0.00293 0.00282 -0.00224 -0.00226 -0.00259 -0.00261 0.00024 0.00024 0.00028 0.00012 0.00011 0.00015 0.00021 0.00021 0.00024 0.00020 0.00011 0.00020 0.00022 0.00013 0.00022 0.00022 0.00013 0.00022 0.00036 0.00033 0.00031 0.00024 0.00022 0.00019 0.00027 0.00024 0.00022 -0.00054 -0.00053 -0.00050 -0.00049 -0.00042 -0.00041 -0.00012 -0.00024 -0.00010 -0.00022 0.00002 -0.00009 -0.00001 -0.00012 0.00012 0.00006 0.00024 0.00018 0.00010 0.00005 0.00021 0.00016 -0.00003 -0.00003 0.00003 0.00003 -0.00008 -0.00008 -0.00003 -0.00003 3.28428 3.28788 2.97790 3.30493 2.81050 2.81604 2.62425 2.80725 2.36236 2.69316 1.93462 2.92990 2.92816 2.94649 2.91503 2.09416 2.07967 2.07776 2.09694 2.08909 2.08644 2.08567 2.68400 2.68320 2.66583 2.07389 2.66591 2.06990 2.08415 2.08264 2.07568 2.67184 2.07081 2.67229 2.07049 2.06879 1.81397 1.95089 1.83894 2.00395 1.72250 2.09991 2.03628 2.04882 2.02033 2.21262 1.99831 2.03056 1.93844 1.88886 1.90174 1.88364 1.98173 1.86588 1.96228 1.91148 1.80873 1.91660 1.93302 1.92952 1.99925 1.80695 1.90216 1.93912 1.89323 1.92150 1.92941 1.93360 1.92755 1.89076 1.89098 1.89030 2.15468 1.95387 2.17239 2.07209 2.12319 2.08782 2.09570 2.09349 2.09399 2.08811 2.10286 2.09221 1.92291 1.91551 1.82757 1.91008 1.94521 1.94126 2.10364 2.08287 2.09666 2.11132 2.07755 2.09431 2.07977 2.10146 2.10195 -0.72989 -2.90088 1.07261 0.66701 2.80334 -1.22326 1.10224 -2.35923 2.97208 -0.48939 -1.12003 1.70168 0.97295 -1.16281 3.06111 -0.85744 -2.97163 1.26672 -0.05335 -3.12583 1.07017 -1.03424 -3.11941 2.96539 -0.19047 0.14879 -3.00707 -1.05558 1.07729 -3.06988 -3.12023 -0.98736 1.14865 1.14004 -3.01027 -0.87426 1.00258 3.04236 -1.12645 3.07039 -1.17302 0.94136 -1.14777 0.89202 3.00639 1.03884 3.13505 -1.05371 -1.06040 1.03581 3.13023 3.08496 -1.10202 0.99241 -2.61908 0.59246 -0.44875 2.76279 1.62649 -1.44515 3.12379 -0.02183 -0.00383 3.13374 -3.12585 0.01841 0.00134 -3.13758 0.00266 3.13938 -3.13490 0.00181 0.00234 -3.13566 3.14128 0.00328 0.00098 3.13682 -3.13569 0.00014 -0.00350 -3.13934 3.13446 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000015 0.007967 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 4 4 6 7 7 8 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 5 7 9 10 12 16 12 13 27 9 10 11 12 20 21 22 23 24 25 26 14 15 17 28 18 29 30 31 32 19 33 19 34 35 1.7379 1.7397 1.576 1.7489 1.4872 1.4901 1.3887 1.4855 1.2501 1.4252 1.0238 1.5504 1.5496 1.5592 1.5425 1.1082 1.1005 1.0995 1.1097 1.1055 1.1041 1.1037 1.4203 1.4199 1.4107 1.0974 1.4107 1.0953 1.1029 1.1021 1.0984 1.4139 1.0958 1.4141 1.0957 1.0948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 5 1 1 12 1 1 13 9 9 9 10 10 11 2 2 2 8 8 20 3 3 3 8 8 22 8 8 8 24 24 25 4 4 6 7 7 14 13 13 17 13 13 18 4 4 4 30 30 31 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 5 7 5 7 7 9 10 16 13 27 27 10 11 12 11 12 12 8 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 6 8 8 14 15 15 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 103.9367 111.7726 105.3627 114.8219 98.6914 120.3149 116.668 117.399 115.7533 126.7571 114.4988 116.3492 111.0596 108.2279 108.9633 107.9189 113.5475 106.909 112.4241 109.5234 103.6347 109.8126 110.7594 110.5493 114.5538 103.5341 108.9845 111.0993 108.4715 110.0928 110.5466 110.7873 110.4416 108.3338 108.3424 108.3067 123.4532 111.9462 124.4722 118.721 121.6512 119.6228 120.0743 119.9493 119.976 119.6414 120.4894 119.8691 110.1782 109.7443 104.7086 109.4411 111.4573 111.2251 120.5304 119.339 120.13 120.969 119.0359 119.9949 119.1617 120.4054 120.4321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 1 16 16 12 12 12 1 1 27 27 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 7 7 15 15 7 7 14 14 13 13 28 28 13 13 29 29 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 3 3 3 7 7 7 7 7 7 9 9 9 10 10 10 12 12 16 16 16 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 9 9 10 10 10 13 27 13 27 13 27 8 20 21 8 22 23 6 8 30 31 32 14 15 14 15 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 4 6 4 6 4 6 17 28 17 28 18 29 18 29 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -41.8164 -166.2099 61.4597 38.1906 160.5923 -70.1141 63.1792 -135.1674 170.3174 -28.0293 -64.139 97.5143 55.7634 -66.6049 175.4105 -49.0964 -170.231 72.6082 -3.0521 -179.0926 61.1487 -59.4256 -178.8909 170.0325 -10.7838 8.6734 -172.1429 -60.4941 61.7106 -175.9072 -178.783 -56.5783 65.804 65.3076 -172.4877 -50.1055 57.4321 174.3081 -64.5526 175.9076 -67.2164 53.9229 -65.7745 51.1015 172.2409 59.5008 179.6063 -60.3908 -60.7707 59.3349 179.3378 176.7397 -63.1548 56.8481 -150.0313 33.9759 -25.6832 158.324 93.2155 -82.7773 178.9872 -1.2369 -0.2134 179.5625 -179.099 1.0601 0.0775 -179.7634 0.1459 179.8694 -179.6299 0.0936 0.1281 -179.6629 179.97 0.1789 0.0579 179.7279 -179.6635 0.0066 -0.1959 -179.8659 179.5931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.10586099999983 AuxInfo=1/0/N:11,16,19,17,18,14,15,9,10,13,12,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1,19.4/rA:35P4OOOO1O1NCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s2s8;s3s8;s8;s4s6s8;s7;s13;s13;s4;s14;s15;s17s18;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649855 0.000000 1.654538 2.618585 0.000000 4.368363 4.076383 3.237443 0.000000 1.461463 2.605916 2.607248 5.189883 0.000000 4.408320 3.319635 4.085975 2.261195 5.195036 0.000000 1.760278 2.699890 2.618827 5.495924 2.772576 5.613079 0.000000 3.086924 2.491543 2.504963 2.382525 4.371599 2.464133 3.706879 0.000000 2.630236 1.438410 2.958949 3.677846 3.891020 2.883853 3.127105 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4.443246 5.931198 7.232627 7.337969 2.368260 0.000000 2.831681 2.620739 4.495492 6.590055 3.160786 5.810084 2.736844 4.924795 3.613600 5.080107 6.039079 5.651421 2.189531 3.451954 1.095342 7.598602 3.924401 2.174636 3.446620 3.480959 3.996502 6.133755 5.057372 5.944957 6.982233 6.316215 3.741395 4.361722 0.000000 6.189197 5.585961 5.275071 2.133875 6.736314 2.721147 7.531630 4.155604 5.230001 4.832430 4.543140 2.735727 8.685865 9.845987 8.885446 1.102880 11.027621 10.184535 11.190648 6.194348 5.173903 4.457665 5.834945 5.634654 4.215898 4.518269 7.757178 9.934585 8.177890 0.000000 5.205692 4.820255 4.522702 2.127804 5.395186 2.729211 6.776783 4.150347 4.959222 4.606354 5.095946 2.716288 7.926345 9.181786 8.038473 1.102086 10.356958 9.364229 10.448935 6.003241 5.033122 4.405950 5.706414 6.112230 5.017873 5.234241 7.079153 9.346448 7.247332 1.800013 0.000000 5.898446 5.820469 4.709255 2.059581 6.270934 3.802904 7.263384 4.489047 5.709136 4.569796 5.138681 3.310118 8.564343 9.667845 8.949413 1.098401 10.953788 10.328603 11.262161 6.607312 5.976666 3.951647 5.616720 6.116700 4.686859 5.478996 7.318133 9.628001 8.313006 1.819097 1.815925 0.000000 6.246130 6.762301 7.199524 9.975829 6.912138 9.803028 4.615784 7.902867 6.970587 7.442548 8.401122 9.238409 3.441473 2.169286 3.924899 11.325005 1.095827 3.435451 2.180666 6.081399 7.626831 8.356030 6.664829 7.662763 9.193996 8.944099 4.684882 2.495959 5.020209 11.931167 11.314018 11.816505 0.000000 5.248832 4.984785 6.865497 8.991501 5.452441 7.992116 4.645799 7.117729 5.680597 7.326191 7.974104 7.952882 3.435049 3.915252 2.165874 10.012130 3.434341 1.095653 2.179298 5.264783 5.855876 8.410285 7.081950 7.671417 8.995859 8.128299 5.496814 5.012676 2.488028 10.513324 9.651877 10.768703 4.345701 0.000000 6.582330 6.671320 7.956967 10.455735 6.993399 9.765276 5.360156 8.371443 7.090035 8.296398 8.997679 9.502931 3.935461 3.445216 3.449409 11.660650 2.182724 2.183237 1.094755 6.352725 7.455969 9.341259 7.740576 8.415988 9.959479 9.295468 5.871128 4.349715 4.348503 12.195497 11.460563 12.318963 2.518009 2.516379 0.000000 0.7944238 0.1778725 0.1718498 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= 220 220 220 220 220 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 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= 11325 NPrTT= 57062 LenC2= 9898 LenP2D= 31173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.18945262423 -1236.92767804984 0.261774574391 -1237.49435498517 -0.566676935339 -1237.68747553687 -0.193120551695 -1237.74444383136 -0.056968294495 -1237.75082734388 -0.006383512514 -1237.75206709546 -0.001239751584 -1237.75241785476 -0.000350759298 -1237.75243544339 -0.000017588631 -1237.75220942819 0.000226015198 -1237.75220515179 0.000004276406 -1237.75221073635 -0.000005584562 -1237.75221069514 0.000000041208 -1237.75221077730 -0.000000082162 -1237.75221078666 -0.000000009359 -1237.75221078688 -0.000000000215 -1237.75221078696 -0.000000000087 -1237.75221078698 -0.000000000019 -1237.75221079 18 1.233859624051e+03 -6.281797269590e+03 2.122911185214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10725184e-01 -2.50607706e+00 -2.05847964e-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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014373201 -0.088925018 -0.001106068 0.001985694 0.012220091 0.023488395 0.015749863 0.005870231 -0.019607299 -0.003142194 -0.007515467 -0.014136935 -0.028149743 0.127849568 -0.029397269 0.005337842 0.027955735 0.062123197 -0.004797427 0.000340735 -0.006588221 -0.006186318 0.000844928 0.002000053 0.008775736 -0.014440754 0.028764542 0.024455000 -0.019770272 -0.013381963 0.003982177 -0.010006986 0.003036825 -0.011924548 -0.023348506 -0.048826443 0.006225676 -0.008284190 -0.005942622 0.003938590 0.001114437 -0.000346845 0.005804569 0.003780526 0.004105709 0.005602911 -0.000909941 -0.004957033 -0.009113590 -0.004366757 -0.004762538 -0.002572618 0.003538397 0.008619536 -0.009279827 -0.000101841 0.005239288 0.002198930 -0.001898694 -0.002314015 0.001274031 -0.008282022 -0.006992344 -0.006188459 -0.006563938 0.008597880 -0.000445856 -0.002345906 0.004424321 -0.005299399 -0.001739506 -0.001814986 0.002430131 0.000471223 -0.002856657 0.000179858 0.001655071 0.003521376 0.005222862 0.004708335 0.009928583 0.001829166 -0.002214274 -0.006999615 0.002357780 0.000460369 -0.001288828 0.003760933 0.001175235 0.003870724 0.002480459 0.005552712 0.000596568 0.006153704 0.003728278 -0.000607644 -0.003076103 -0.001438374 -0.002135844 -0.000031517 0.001232948 0.003200835 -0.005165113 -0.000346376 0.002545337 0.127849568 0.019370153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.78574570022 -1237.78583067827 -0.000084978046 -1237.78582735136 0.000003326911 -1237.78593052980 -0.000103178441 -1237.78593057100 -0.000000041198 -1237.78593087576 -0.000000304765 -1237.78593110290 -0.000000227143 -1237.78593114317 -0.000000040262 -1237.78593114461 -0.000000001444 -1237.78593114482 -0.000000000209 -1237.78593114483 -0.000000000009 -1237.78593114483 -0.000000000003 -1237.78593114 12 1.232448588497e+03 -6.210593746742e+03 2.088372994436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.519044 -18.821655 -18.802430 -18.800992 -18.773037 -18.751785 -14.040952 -10.041630 -9.978960 -9.974465 -9.963713 -9.962535 -9.958807 -9.924696 -9.913304 -9.912638 -9.910205 -9.907272 -9.904289 -6.488403 -4.705319 -4.704257 -4.703918 -1.023434 -0.984858 -0.945317 -0.937004 -0.894032 -0.859062 -0.778573 -0.769729 -0.682095 -0.677649 -0.674608 -0.650970 -0.644417 -0.597353 -0.573905 -0.563121 -0.539624 -0.505738 -0.495112 -0.487427 -0.469719 -0.453453 -0.441804 -0.437546 -0.433629 -0.417870 -0.410598 -0.406357 -0.397840 -0.393662 -0.391697 -0.383751 -0.378629 -0.368498 -0.363721 -0.357999 -0.349816 -0.344864 -0.323990 -0.321017 -0.315174 -0.309739 -0.290794 -0.285247 -0.274176 -0.269325 -0.258801 -0.253924 -0.246182 -0.239202 -0.230438 -0.196830 -0.061519 -0.052726 -0.042575 -0.034311 -0.016380 0.025492 0.029949 0.049794 0.059426 0.072975 0.081069 0.087138 0.092906 0.099024 0.103693 0.114850 0.116027 0.122143 0.125854 0.131132 0.137648 0.151293 0.154118 0.157911 0.163145 0.166002 0.167480 0.170246 0.179831 0.194177 0.197279 0.204790 0.219125 0.221447 0.224047 0.240389 0.242359 0.247664 0.255547 0.267131 0.274942 0.279962 0.281250 0.300192 0.305674 0.312959 0.318644 0.325436 0.329142 0.338698 0.345458 0.354119 0.356030 0.363489 0.373738 0.379839 0.382408 0.390036 0.395177 0.397050 0.410186 0.420702 0.426025 0.432903 0.444367 0.464189 0.475500 0.479106 0.481858 0.495677 0.503063 0.514359 0.527430 0.543448 0.562363 0.575472 0.603895 0.606227 0.620434 0.647198 0.656746 0.671319 0.684911 0.693098 0.702059 0.708017 0.731636 0.767363 0.774381 0.790646 0.812900 0.818639 0.831960 0.836450 0.869584 0.882659 0.890989 0.898387 0.921263 0.925051 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74224 1.22733 0.95415 1.02688 1.01976 0.27916 1.82871 1.83274 1.82774 0.16586 0.16377 0.16614 0.54589 0.60376 0.53031 0.31124 0.12772 0.30830 1.13248 0.85927 0.94345 0.95487 1.26280 1.06147 1.06324 0.49147 0.32737 0.36342 1.13247 0.85930 0.94240 0.95087 1.15442 1.05826 1.17783 0.42491 0.31898 0.46120 1.13240 0.85928 0.95203 0.89170 1.05718 1.18512 1.17395 0.25085 0.40138 0.36289 1.13275 0.85896 0.97409 1.00200 1.19843 0.93268 1.17494 0.48017 0.32471 0.46506 1.13254 0.85913 0.97755 0.85645 1.22583 1.07241 1.07683 0.41040 0.36459 0.25040 1.15916 0.83113 0.79619 0.88438 0.98125 1.09424 1.03076 0.28715 0.45841 0.35656 1.17433 0.81391 0.72685 0.53147 0.85004 0.86831 0.87516 0.03405 0.04488 -0.01582 1.17444 0.81405 0.74297 0.65957 0.89361 0.72624 0.95413 0.11326 0.07997 0.18051 1.17445 0.81404 0.74359 0.64995 0.94151 0.73267 0.89615 0.18402 0.07005 0.12331 1.17424 0.81426 0.72182 0.73097 0.92921 0.84076 0.93842 0.21042 0.12222 0.23147 1.17464 0.81386 0.80381 0.24799 0.83533 0.77990 0.81590 0.07582 0.12460 0.06475 1.17444 0.81413 0.76956 0.28430 0.81255 0.86052 0.88185 -0.10748 0.02827 -0.07021 1.17434 0.81415 0.74742 0.53588 0.89685 0.84276 0.88904 0.11057 0.20604 0.20089 1.17433 0.81414 0.75042 0.53579 0.92392 0.84383 0.86467 0.12754 0.20770 0.10542 1.17437 0.81431 0.75263 0.67602 0.76661 0.88046 0.98053 0.10729 0.15299 0.19218 1.17443 0.81417 0.75784 0.51371 0.90454 0.82425 0.87141 0.07562 0.18991 0.06825 1.17443 0.81413 0.75708 0.52885 0.89399 0.82036 0.88484 -0.00603 0.17479 0.17497 1.17439 0.81421 0.75274 0.52492 0.91692 0.82405 0.87049 0.14794 0.14810 0.08575 0.51139 0.26170 0.50866 0.22424 0.50977 0.22840 0.51304 0.28473 0.50868 0.26740 0.50796 0.25399 0.50715 0.24469 0.48657 0.16562 0.51522 0.26578 0.51215 0.21793 0.50975 0.25089 0.50868 0.23515 0.51265 0.25072 0.51591 0.25812 0.51545 0.25570 0.51550 0.25415 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 P O O O O O N 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 1.338307 -0.459845 -0.480617 -0.266802 -0.543794 -0.226137 -0.879232 0.096812 -0.338760 -0.329737 -0.713781 0.263397 0.552083 -0.417944 -0.347774 -0.497398 -0.194115 -0.217405 -0.259518 0.226910 0.267102 0.261829 0.202237 0.223918 0.238052 0.248165 0.347812 0.219001 0.269913 0.239357 0.256170 0.236632 0.225968 0.228848 0.230347 0.00000 5.50685929e-01 -2.65184414e+00 -3.81856113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3997 -6.7403 -0.9706 6.9522 -96.9299 -125.2617 -121.0476 0.7887 -5.3150 6.4439 17.4832 -10.8487 -6.6345 0.7887 -5.3150 6.4439 43.7254 -41.7707 11.4615 13.8355 -2.3000 -8.3710 -40.6063 -16.4418 15.9819 -23.5933 -5729.5922 -1113.7734 -836.2963 241.0579 -221.0813 -1.7245 82.8040 -47.0990 63.4699 -1247.9549 -1289.6252 -311.2630 52.5671 1.7877 -26.0132 0 -1237.7859311 5.088E-9 3.057E-5 12.9983262,-8.0657293,-4.932597,0.5864083,-3.9515831,4.7908577 C01 [X(C12H16N1O5P1)] 0.5506859 -2.6518441 -0.3818561 @ -0.000073233 0.000187670 0.000015065 0.000005412 -0.000026878 0.000014696 0.000064224 -0.000004348 -0.000043749 -0.000000875 -0.000007463 0.000014699 0.000007823 -0.000145789 0.000020213 0.000014854 0.000026829 0.000086225 -0.000027459 0.000043226 0.000005061 -0.000028164 -0.000026060 -0.000022167 -0.000008727 0.000015354 0.000021892 0.000014401 -0.000010574 0.000015600 0.000006067 -0.000006310 0.000004456 0.000001357 -0.000010458 -0.000099444 0.000023267 -0.000021015 -0.000012987 -0.000011346 0.000003670 0.000000906 -0.000002626 0.000000696 0.000020681 -0.000005811 0.000001476 -0.000007755 0.000000880 -0.000004056 -0.000006089 -0.000011468 -0.000010848 -0.000000855 0.000003879 0.000002226 0.000008543 0.000001524 -0.000003511 -0.000008970 0.000008296 -0.000001556 -0.000009223 -0.000006028 0.000007916 -0.000004830 -0.000001442 0.000001807 -0.000005855 -0.000000871 -0.000001241 -0.000011216 0.000000330 0.000002092 -0.000007803 0.000001185 -0.000000260 -0.000008053 0.000007650 -0.000011836 0.000012006 0.000001075 0.000005789 -0.000006802 0.000010262 -0.000007799 -0.000002383 0.000001820 0.000000077 0.000001123 0.000002241 0.000002951 0.000007469 0.000003080 0.000010830 0.000001347 -0.000001089 -0.000000203 -0.000000623 0.000001195 -0.000004778 0.000006156 -0.000001679 -0.000007627 0.000002667 269.10586099999983 AuxInfo=1/0/N:11,16,19,17,18,14,15,9,10,13,12,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1,19.4/rA:35P4OOOO1O1NCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s2s8;s3s8;s8;s4s6s8;s7;s13;s13;s4;s14;s15;s17s18;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000271198 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.10586099999983 0 1 AuxInfo=1/0/N:11,16,19,17,18,14,15,9,10,13,12,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1,19.4/rA:35P4OOOO1O1NCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s2s8;s3s8;s8;s4s6s8;s7;s13;s13;s4;s14;s15;s17s18;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11510.inp" -scrdir="/scratch/" chk=000271198-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 000271198 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 31 16 16 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000260 0.000062 0.102418 0.029136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.752081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1651.9862912864 230 532 230 75 75 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 0 269.10586099999983 AuxInfo=1/0/N:11,16,19,17,18,14,15,9,10,13,12,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1,19.4/rA:35P4OOOO1O1NCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s2s8;s3s8;s8;s4s6s8;s7;s13;s13;s4;s14;s15;s17s18;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737915 0.000000 1.739733 2.739240 0.000000 4.305910 4.020053 3.188780 0.000000 1.575977 2.745160 2.795060 5.065558 0.000000 4.461024 3.293769 4.190828 2.324908 5.217858 0.000000 1.748903 2.772991 2.646676 5.529294 2.885271 5.702698 0.000000 3.183310 2.524854 2.557478 2.430849 4.514411 2.474837 3.864398 0.000000 2.748151 1.487235 3.041355 3.696287 4.077543 2.879188 3.270834 1.550431 0.000000 2.762815 3.029224 1.490130 2.750387 4.110457 3.746025 3.227672 1.549566 2.555701 0.000000 4.609250 3.865595 3.881239 3.228857 6.027123 3.195335 4.917377 1.559208 2.519386 2.513764 0.000000 3.816708 3.033429 3.165464 1.388719 4.752762 1.250077 4.975429 1.542505 2.517436 2.586563 2.491888 0.000000 2.841288 3.429630 4.042144 6.769838 3.652495 6.594451 1.425174 4.897057 3.946053 4.513432 5.808069 6.041248 0.000000 4.111213 4.775018 5.038778 7.863468 4.906911 7.823763 2.448224 5.906647 5.067994 5.371946 6.595303 7.191141 1.420303 0.000000 3.231860 3.318931 4.769421 7.161089 3.729690 6.557282 2.484133 5.312379 4.057725 5.280951 6.287467 6.262702 1.419881 2.454983 0.000000 5.403662 5.050349 4.426907 1.485530 5.850496 2.739942 6.812254 3.805368 4.899956 4.212463 4.504995 2.434761 8.029565 9.196061 8.290660 0.000000 5.289045 5.740662 6.377113 9.110856 5.938179 8.843090 3.743179 7.059185 6.044560 6.683098 7.670870 8.331184 2.452643 1.410701 2.829102 10.421174 0.000000 4.640206 4.607315 6.165834 8.515236 5.012590 7.752254 3.763058 6.572483 5.231234 6.609349 7.409417 7.549034 2.446942 2.819635 1.410728 9.636234 2.438701 0.000000 5.514985 5.682388 6.865617 9.409948 5.993102 8.821414 4.265426 7.357890 6.123753 7.227226 8.043285 8.498390 2.840710 2.452660 2.458247 10.628844 1.413868 1.414121 0.000000 3.028458 2.131085 3.399230 4.561533 4.488362 3.929477 2.907682 2.190122 1.108184 2.813126 2.721321 3.481747 3.367778 4.293397 3.633076 5.867384 5.220664 4.695183 5.400569 0.000000 3.640215 2.048090 4.033943 4.043545 4.776427 2.562289 4.247226 2.196485 1.100521 3.515016 2.810557 2.687672 4.727020 5.859281 4.564895 5.038230 6.682166 5.589191 6.574656 1.815323 0.000000 3.643527 4.000229 2.048480 2.426172 4.802932 4.039583 4.184281 2.199261 3.515963 1.099512 2.820582 2.791419 5.522103 6.304550 6.345048 3.819315 7.650717 7.682788 8.267403 3.840671 4.362360 0.000000 3.090215 3.443040 2.127825 3.803506 4.568319 4.606010 2.910725 2.173030 2.817021 1.109652 2.671750 3.520486 4.077908 4.698365 5.031417 5.281522 6.002806 6.263933 6.689857 2.620252 3.830849 1.810675 0.000000 4.758175 4.145850 4.143863 4.190637 6.285382 4.178658 4.659797 2.205265 2.758320 2.762329 1.105499 3.469903 5.411254 6.000396 6.005389 5.541299 7.022885 7.026964 7.492745 2.493711 3.176572 3.205116 2.451155 0.000000 5.239303 4.710683 4.180065 3.033558 6.596799 3.592760 5.609128 2.207278 3.494052 2.753394 1.104092 2.761556 6.629699 7.363228 7.222312 4.229437 8.510982 8.390038 8.983111 3.745168 3.820016 2.610061 2.996761 1.791372 0.000000 5.236379 4.161298 4.732901 3.658016 6.583585 2.964991 5.633896 2.202571 2.763407 3.486569 1.103693 2.703006 6.380281 7.221950 6.653434 4.704782 8.181788 7.688080 8.400323 3.062916 2.602330 3.821573 3.702804 1.791146 1.789602 0.000000 2.364664 3.581571 2.633004 5.665513 3.444510 6.198158 1.023755 4.132331 3.873741 3.149375 5.055060 5.310279 2.091494 2.588064 3.374626 6.999576 3.992810 4.535853 4.794387 3.456909 4.926504 3.943904 2.651306 4.716735 5.593002 5.910762 0.000000 4.406806 5.268007 4.980481 7.877131 5.289006 8.125483 2.669939 6.001610 5.420957 5.238077 6.591178 7.350564 2.185858 1.097449 3.450222 9.258378 2.177503 3.917066 3.445299 4.623972 6.316755 6.049743 4.443246 5.931197 7.232627 7.337968 2.368260 0.000000 2.831681 2.620739 4.495492 6.590054 3.160785 5.810083 2.736844 4.924795 3.613600 5.080107 6.039079 5.651421 2.189530 3.451954 1.095343 7.598601 3.924402 2.174636 3.446620 3.480958 3.996502 6.133754 5.057372 5.944957 6.982233 6.316214 3.741395 4.361723 0.000000 6.189197 5.585960 5.275070 2.133874 6.736314 2.721147 7.531629 4.155603 5.230000 4.832430 4.543139 2.735726 8.685865 9.845987 8.885446 1.102880 11.027621 10.184534 11.190648 6.194348 5.173902 4.457665 5.834945 5.634654 4.215898 4.518270 7.757177 9.934585 8.177889 0.000000 5.205692 4.820255 4.522703 2.127805 5.395187 2.729211 6.776783 4.150347 4.959222 4.606354 5.095946 2.716288 7.926345 9.181786 8.038473 1.102087 10.356959 9.364229 10.448935 6.003241 5.033122 4.405950 5.706415 6.112231 5.017874 5.234242 7.079153 9.346449 7.247331 1.800013 0.000000 5.898445 5.820468 4.709254 2.059581 6.270934 3.802903 7.263383 4.489047 5.709135 4.569796 5.138681 3.310117 8.564343 9.667845 8.949413 1.098402 10.953788 10.328602 11.262161 6.607311 5.976665 3.951647 5.616720 6.116700 4.686859 5.478997 7.318132 9.628000 8.313006 1.819097 1.815926 0.000000 6.246131 6.762302 7.199524 9.975829 6.912138 9.803029 4.615785 7.902867 6.970588 7.442548 8.401123 9.238409 3.441473 2.169286 3.924899 11.325005 1.095827 3.435452 2.180667 6.081399 7.626831 8.356030 6.664829 7.662764 9.193997 8.944099 4.684882 2.495959 5.020210 11.931167 11.314019 11.816505 0.000000 5.248833 4.984786 6.865498 8.991500 5.452441 7.992117 4.645799 7.117730 5.680597 7.326191 7.974104 7.952883 3.435048 3.915252 2.165874 10.012130 3.434340 1.095652 2.179297 5.264783 5.855877 8.410285 7.081950 7.671417 8.995860 8.128299 5.496814 5.012675 2.488029 10.513324 9.651877 10.768703 4.345700 0.000000 6.582331 6.671321 7.956967 10.455735 6.993399 9.765276 5.360157 8.371444 7.090036 8.296398 8.997680 9.502932 3.935461 3.445216 3.449409 11.660650 2.182724 2.183237 1.094756 6.352726 7.455970 9.341260 7.740576 8.415988 9.959480 9.295469 5.871128 4.349715 4.348504 12.195497 11.460564 12.318963 2.518010 2.516379 0.000000 C12H16NO5P 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 0 269.10586099999983 AuxInfo=1/0/N:11,16,19,17,18,14,15,9,10,13,12,8,7,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1,15.1,19.4/rA:35P4OOOO1O1NCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s2s8;s3s8;s8;s4s6s8;s7;s13;s13;s4;s14;s15;s17s18;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7944239 0.1778725 0.1718498 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= 11325 NPrTT= 57062 LenC2= 9898 LenP2D= 31173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1237.21142500508 -1236.65810424432 0.553320760764 -1237.39915552982 -0.741051285504 -1237.66023051995 -0.261074990129 -1237.76807703797 -0.107846518018 -1237.78084573011 -0.012768692139 -1237.78488636361 -0.004040633503 -1237.78574872151 -0.000862357896 -1237.78591249447 -0.000163772959 -1237.78592582155 -0.000013327084 -1237.78593229893 -0.000006477382 -1237.78592404450 0.000008254435 -1237.78593337361 -0.000009329115 -1237.78593350121 -0.000000127601 -1237.78593359806 -0.000000096849 -1237.78593360605 -0.000000007991 -1237.78593360655 -0.000000000494 -1237.78593360659 -0.000000000040 -1237.78593360660 -0.000000000015 -1237.78593361 19 1.232448512982e+03 -6.210593576604e+03 2.088372838729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036433. 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= 26565 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= 1.16D-14 1.00D-09 XBig12= 2.96D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.20D+02 3.54D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.58D-01 8.47D-02. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 9.78D-05 1.19D-03. 79 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.03D-08 1.73D-05. 7 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.54D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.13D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.101 17.206 137.279 9.115 -6.820 153.060 330.554 41.307 250.736 21.852 -18.958 332.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.300S 2018-03-16T05:57:47.000+01:00 -76.51905 -18.82165 -18.80244 -18.80099 -18.77303 -18.75178 -14.04096 -10.04163 -9.97896 -9.97447 -9.96373 -9.96254 -9.95880 -9.92470 -9.91331 -9.91264 -9.91021 -9.90727 -9.90429 -6.48841 -4.70532 -4.70426 -4.70392 -1.02343 -0.98486 -0.94531 -0.93701 -0.89403 -0.85907 -0.77858 -0.76973 -0.68210 -0.67765 -0.67460 -0.65097 -0.64442 -0.59735 -0.57391 -0.56312 -0.53962 -0.50574 -0.49511 -0.48743 -0.46972 -0.45345 -0.44180 -0.43754 -0.43363 -0.41787 -0.41060 -0.40636 -0.39784 -0.39367 -0.39170 -0.38375 -0.37863 -0.36850 -0.36372 -0.35800 -0.34981 -0.34487 -0.32399 -0.32102 -0.31517 -0.30974 -0.29080 -0.28525 -0.27418 -0.26933 -0.25880 -0.25392 -0.24618 -0.23920 -0.23044 -0.19684 -0.06153 -0.05273 -0.04258 -0.03431 -0.01638 0.02549 0.02993 0.04979 0.05943 0.07297 0.08106 0.08713 0.09291 0.09902 0.10369 0.11483 0.11603 0.12214 0.12584 0.13114 0.13765 0.15129 0.15411 0.15790 0.16311 0.16599 0.16746 0.17024 0.17982 0.19416 0.19728 0.20478 0.21912 0.22143 0.22402 0.24037 0.24233 0.24767 0.25554 0.26713 0.27495 0.27995 0.28124 0.30015 0.30568 0.31292 0.31865 0.32540 0.32910 0.33862 0.34544 0.35411 0.35603 0.36347 0.37373 0.37985 0.38243 0.39004 0.39515 0.39704 0.41014 0.42064 0.42604 0.43289 0.44437 0.46419 0.47548 0.47908 0.48181 0.49561 0.50304 0.51436 0.52741 0.54343 0.56234 0.57545 0.60387 0.60621 0.62043 0.64713 0.65673 0.67131 0.68490 0.69311 0.70204 0.70802 0.73164 0.76734 0.77429 0.79065 0.81292 0.81866 0.83199 0.83645 0.86955 0.88266 0.89096 0.89838 0.92125 0.92506 0.93519 0.96559 0.96852 0.97445 0.99451 1.00552 1.02046 1.02914 1.03917 1.04444 1.05366 1.06155 1.07734 1.09966 1.11630 1.13225 1.15562 1.17824 1.17922 1.21174 1.24155 1.26988 1.31268 1.32092 1.35640 1.45284 1.51146 1.57859 1.61241 1.67328 1.74603 1.76380 4.64447 4.70165 4.73651 6.27695 22.27167 22.38161 22.49514 22.53581 22.53710 22.55363 22.56068 22.60995 22.62889 22.65406 22.66999 22.76622 31.51584 41.45329 41.49106 41.50323 41.54013 41.54825 166.63692 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 P O O O O O N 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 1.338274 -0.459800 -0.480558 -0.266753 -0.543744 -0.226112 -0.879279 0.096281 -0.338606 -0.329523 -0.713701 0.263468 0.551834 -0.417784 -0.347581 -0.497453 -0.194067 -0.217454 -0.259524 0.226920 0.267109 0.261800 0.202199 0.223919 0.238049 0.248173 0.347853 0.218970 0.269754 0.239373 0.256169 0.236637 0.225957 0.228853 0.230347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O O N C C C C C C C C C C C C 1.338274 -0.459800 -0.480558 -0.266753 -0.543744 -0.226112 -0.531426 0.096281 0.155423 0.134476 -0.003559 0.263468 0.551834 -0.198815 -0.077828 0.234726 0.031890 0.011399 -0.029177 0.00000 -5.36957507e-01 2.29687285e+00 -1.38470354e+00 2.22101122e+02 1.72058757e+01 1.37278734e+02 9.11485104e+00 -6.82042743e+00 1.53059779e+02 -6.3232 -0.0017 -0.0014 0.0011 4.3682 14.2799 21.4921 25.0750 29.6099 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 21.1692 24.8959 29.5034 50.7611 59.0033 100.8722 108.0713 122.6302 156.7335 192.5307 204.9137 219.0038 228.9292 235.5284 248.2840 269.2098 277.1077 304.0077 322.1644 343.1419 396.7106 404.9605 407.0049 411.3569 489.3439 503.8094 533.2876 539.5438 575.8374 578.3402 609.3418 628.7761 667.6500 691.7331 719.4486 759.9447 767.0651 769.9679 824.9341 867.3188 870.8042 894.1023 899.7705 928.0108 936.0747 961.7948 962.4041 980.8866 983.8924 985.2238 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