Gaussian 09 GINC-KIMIK2026 CBGUSER 000276818 EM64L-G09RevD.01 21-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 254.17609999999985 0 1 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26427.inp" -scrdir="/scratch/" chk=000276818.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 000276818 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 19 19 20 10 13 18 31 6 11 21 6 7 9 8 10 12 13 22 14 23 13 16 17 15 24 15 25 26 18 27 19 28 20 20 29 30 1.2031 1.204 1.3694 0.9905 1.4048 1.4272 1.0227 1.4956 1.4117 1.4 1.3572 1.4972 1.3971 1.461 1.0923 1.4012 1.0902 1.557 1.3995 1.4151 1.4 1.0943 1.3956 1.0909 1.0903 1.4035 1.0902 1.3943 1.0856 1.4032 1.3974 1.092 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 11 6 6 7 4 4 5 5 5 10 6 6 13 5 5 14 1 1 7 4 4 16 7 7 15 2 2 8 9 9 15 12 12 14 11 11 18 11 11 19 3 3 16 17 17 20 18 18 19 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 11 21 21 7 9 9 5 8 8 10 12 12 13 22 22 14 23 23 7 13 13 16 17 17 15 24 24 8 10 10 15 25 25 14 26 26 18 27 27 19 28 28 16 20 20 20 29 29 19 30 30 112.3925 126.5807 117.1942 115.9214 118.3344 122.6604 118.9867 115.5625 124.025 120.4024 120.0185 120.5338 119.4454 122.3576 123.0504 114.592 120.2641 120.921 118.8039 123.5773 122.8536 113.5579 121.9909 117.1348 120.7843 119.967 119.4337 120.5992 126.109 120.9623 112.9227 120.4404 119.5524 120.0071 119.7647 119.9271 120.3073 117.7674 122.8032 119.421 119.4928 120.7488 119.7507 114.7902 122.412 122.7963 121.2496 119.4127 119.3373 117.9029 121.3357 120.7614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 11 11 21 21 6 6 21 21 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 12 12 5 5 10 10 6 6 22 22 5 5 23 23 1 1 7 7 4 4 17 17 4 4 16 16 7 7 24 24 9 9 25 25 11 11 27 27 11 11 28 28 3 3 16 16 17 17 29 29 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 6 6 6 6 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 20 5 8 5 8 16 17 16 17 4 8 4 8 10 12 10 12 14 23 14 23 13 22 13 22 1 13 1 13 15 24 15 24 2 10 2 10 15 25 15 25 2 8 2 8 18 27 18 27 19 28 19 28 14 26 14 26 12 26 12 26 3 20 3 20 20 29 20 29 19 30 19 30 18 30 18 30 -179.6237 0.814 -165.519 15.642 21.1008 -157.7383 31.6398 -151.7861 -154.9065 21.6676 -161.5486 17.3359 20.0309 -161.0847 -1.5527 179.0038 176.9271 -2.5164 -179.873 1.3448 1.7163 -177.0659 177.1415 -2.783 -1.6442 178.4313 152.3875 -26.4256 -28.1629 153.024 1.6145 -178.485 -177.8322 2.0683 154.0701 -26.8165 -25.9995 153.1139 -0.0246 -179.9013 178.7831 -1.0936 40.0136 -139.1511 -141.1636 39.6717 177.4206 -1.5175 0.9696 -177.9685 -177.4117 3.5985 -0.7938 -179.7836 0.1081 179.7708 -179.7912 -0.1285 -0.9044 179.4342 178.9717 -0.6897 179.9115 -0.5281 -1.1132 178.4472 0.1381 -179.6325 179.1381 -0.6325 179.4276 -0.5946 -0.0997 179.8781 0.2979 -179.68 -179.9314 0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8845 LenP2D= 29054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.53D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.01336 0.01365 0.01451 0.01510 0.01688 0.01739 0.01775 0.01878 0.01968 0.02015 0.02034 0.02050 0.02057 0.02068 0.02086 0.02087 0.02097 0.02100 0.02101 0.02115 0.02122 0.02125 0.02137 0.02145 0.02723 0.03334 0.04393 0.15735 0.15875 0.15940 0.15985 0.15993 0.15998 0.15999 0.16001 0.16017 0.16049 0.16664 0.21954 0.22000 0.22087 0.22654 0.23348 0.23400 0.23725 0.24425 0.24727 0.24826 0.24964 0.24993 0.25057 0.25893 0.26736 0.31791 0.33330 0.34319 0.34432 0.34610 0.34650 0.34720 0.34755 0.34793 0.35015 0.35331 0.35576 0.38645 0.40244 0.40755 0.41645 0.41792 0.43214 0.44027 0.44313 0.44608 0.45217 0.45655 0.45748 0.45966 0.46208 0.47656 0.47918 0.49681 0.51912 0.55024 0.80757 1.02825 RFO step: Lambda=-1.07766417D-06. 1 2 3 0.00115867 0.00000116 0.00000000 0.00001972 0.00001971 0.00001971 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.38450 2.40648 2.64964 1.86918 2.63660 2.69012 1.92995 2.81845 2.70086 2.68419 2.62700 2.83435 2.67455 2.74514 2.06488 2.66836 2.07107 2.92297 2.67449 2.68985 2.66218 2.06940 2.67178 2.06959 2.06857 2.66669 2.06341 2.66136 2.07125 2.67748 2.66843 2.06920 2.07258 1.94118 2.26206 2.02244 1.99274 2.08157 2.13840 2.06315 2.02349 2.14838 2.11110 2.11819 2.10007 2.06452 2.15442 2.11153 2.01494 2.11260 2.11595 2.05392 2.12376 2.11073 2.04869 2.13439 2.05209 2.09479 2.10801 2.05321 2.12192 2.14129 2.09110 2.05022 2.09969 2.08712 2.09631 2.08211 2.10184 2.09912 2.08106 2.13175 2.06982 2.08943 2.09480 2.09877 2.02282 2.14181 2.11845 2.11100 2.08673 2.08538 2.07147 2.10831 2.10340 3.13905 0.01253 -2.92508 0.23839 0.34162 -2.77810 0.58484 -2.62337 -2.68013 0.39484 -3.04559 0.07463 0.10857 -3.05440 -0.05409 3.11865 3.07548 -0.03497 -3.11550 0.06759 0.03853 -3.06156 3.07558 0.01013 -0.04308 -3.10852 -3.13375 0.00456 -0.02269 3.11563 0.00677 3.13936 -3.10462 0.02797 -3.11277 -0.00796 -0.04347 3.06135 -0.01373 3.13993 3.08779 -0.04174 -0.01174 -3.11766 3.13311 0.02719 3.09243 -0.01277 0.01904 -3.08616 -3.08691 0.07547 -0.01036 -3.13116 0.01875 -3.13860 -3.11348 0.01235 -0.01537 -3.14123 3.11409 -0.01176 -3.13877 -0.01203 -0.03227 3.09447 -0.00576 -3.13481 3.11499 -0.01405 3.12193 -0.01880 -0.00378 3.13867 0.01274 -3.12971 -3.14139 -0.00065 0.00008 -0.00013 0.00011 0.00006 0.00005 -0.00007 -0.00005 0.00026 0.00003 0.00012 0.00003 -0.00007 -0.00004 -0.00008 -0.00002 -0.00001 -0.00005 -0.00011 0.00006 0.00003 -0.00001 -0.00002 -0.00009 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00011 0.00000 -0.00011 -0.00008 0.00024 -0.00015 0.00031 -0.00027 -0.00005 0.00001 0.00008 -0.00010 0.00005 -0.00004 0.00000 0.00006 0.00007 -0.00013 0.00002 -0.00010 0.00008 0.00012 -0.00005 -0.00006 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 -0.00006 -0.00006 -0.00001 -0.00003 -0.00004 0.00020 0.00005 0.00007 0.00001 -0.00013 0.00002 -0.00009 0.00000 0.00002 -0.00003 -0.00008 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00036 -0.00007 -0.00002 0.00005 -0.00009 0.00015 -0.00007 0.00018 -0.00013 -0.00005 -0.00011 0.00003 0.00008 -0.00014 0.00010 0.00004 0.00002 -0.00002 -0.00001 -0.00004 0.00010 -0.00008 -0.00010 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00008 -0.00010 0.00001 0.00002 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-0.00186 -0.00203 0.00081 -0.00025 0.00079 -0.00028 0.00010 -0.00020 0.00013 -0.00017 0.00023 0.00026 0.00021 0.00024 0.00023 -0.00019 0.00135 0.00093 -0.00043 -0.00093 -0.00013 -0.00063 0.00004 0.00019 -0.00025 -0.00010 -0.00183 -0.00216 -0.00144 -0.00177 -0.00011 -0.00009 -0.00012 -0.00010 0.00108 0.00140 0.00158 0.00189 -0.00018 0.00016 -0.00001 0.00033 -0.00003 0.00001 -0.00017 -0.00012 0.00007 -0.00021 -0.00009 -0.00037 -0.00004 0.00025 -0.00005 0.00023 0.00004 0.00019 -0.00029 -0.00013 0.00017 0.00006 0.00012 0.00001 -0.00003 0.00009 -0.00020 -0.00008 0.00001 -0.00011 0.00012 0.00000 2.38462 2.40640 2.64996 1.86934 2.63668 2.68997 1.92991 2.81901 2.70091 2.68439 2.62711 2.83412 2.67442 2.74502 2.06480 2.66833 2.07097 2.92251 2.67463 2.68989 2.66221 2.06936 2.67160 2.06958 2.06854 2.66669 2.06333 2.66132 2.07126 2.67739 2.66841 2.06915 2.07260 1.94139 2.26277 2.02236 1.99213 2.08138 2.13905 2.06269 2.02433 2.14767 2.11096 2.11820 2.10038 2.06421 2.15457 2.11130 2.01504 2.11282 2.11631 2.05334 2.12388 2.11032 2.04898 2.13491 2.05185 2.09449 2.10798 2.05343 2.12174 2.14137 2.09114 2.05008 2.09973 2.08707 2.09633 2.08204 2.10187 2.09917 2.08127 2.13181 2.06954 2.08955 2.09467 2.09878 2.02303 2.14166 2.11839 2.11105 2.08676 2.08531 2.07145 2.10832 2.10342 3.13943 0.01274 -2.92431 0.24024 0.34228 -2.77636 0.58284 -2.62555 -2.68199 0.39281 -3.04478 0.07438 0.10936 -3.05467 -0.05399 3.11845 3.07561 -0.03514 -3.11527 0.06785 0.03874 -3.06132 3.07581 0.00994 -0.04172 -3.10760 -3.13418 0.00363 -0.02281 3.11500 0.00681 3.13955 -3.10488 0.02786 -3.11460 -0.01012 -0.04491 3.05958 -0.01384 3.13983 3.08767 -0.04184 -0.01065 -3.11626 3.13469 0.02909 3.09224 -0.01261 0.01903 -3.08583 -3.08694 0.07549 -0.01053 -3.13128 0.01882 -3.13882 -3.11357 0.01198 -0.01541 -3.14098 3.11404 -0.01153 -3.13873 -0.01183 -0.03256 3.09434 -0.00560 -3.13475 3.11511 -0.01404 3.12190 -0.01871 -0.00398 3.13859 0.01276 -3.12981 -3.14127 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000059 0.005778 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.257538e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 19 19 20 10 13 18 31 6 11 21 6 7 9 8 10 12 13 22 14 23 13 16 17 15 24 15 25 26 18 27 19 28 20 20 29 30 1.2618 1.2735 1.4021 0.9891 1.3952 1.4236 1.0213 1.4915 1.4292 1.4204 1.3901 1.4999 1.4153 1.4527 1.0927 1.412 1.096 1.5468 1.4153 1.4234 1.4088 1.0951 1.4138 1.0952 1.0946 1.4112 1.0919 1.4083 1.0961 1.4169 1.4121 1.095 1.0968 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 18 6 6 11 6 6 7 4 4 5 5 5 10 6 6 13 5 5 14 1 1 7 4 4 16 7 7 15 2 2 8 9 9 15 12 12 14 11 11 18 11 11 19 3 3 16 17 17 20 18 18 19 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 11 21 21 7 9 9 5 8 8 10 12 12 13 22 22 14 23 23 7 13 13 16 17 17 15 24 24 8 10 10 15 25 25 14 26 26 18 27 27 19 28 28 16 20 20 20 29 29 19 30 30 111.2214 129.6064 115.8772 114.1757 119.2653 122.521 118.2099 115.9373 123.0934 120.9573 121.3634 120.3249 118.2884 123.439 120.9816 115.4478 121.0433 121.235 117.6809 121.6826 120.9358 117.3813 122.2913 117.5761 120.0225 120.7802 117.6404 121.5773 122.6868 119.8111 117.4687 120.3034 119.583 120.1099 119.2963 120.4266 120.2709 119.2359 122.1402 118.5919 119.7153 120.0233 120.2506 115.8993 122.7169 121.378 120.9516 119.561 119.4836 118.6867 120.7972 120.5161 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 11 11 21 21 6 6 21 21 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 5 5 12 12 5 5 10 10 6 6 22 22 5 5 23 23 1 1 7 7 4 4 17 17 4 4 16 16 7 7 24 24 9 9 25 25 11 11 27 27 11 11 28 28 3 3 16 16 17 17 29 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 18 18 6 6 6 6 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 20 5 8 5 8 16 17 16 17 4 8 4 8 10 12 10 12 14 23 14 23 13 22 13 22 1 13 1 13 15 24 15 24 2 10 2 10 15 25 15 25 2 8 2 8 18 27 18 27 19 28 19 28 14 26 14 26 12 26 12 26 3 20 3 20 20 29 20 29 19 30 19 30 18 30 18 179.8542 0.7177 -167.5948 13.6586 19.5733 -159.1732 33.5087 -150.3082 -153.5602 22.6228 -174.4993 4.2762 6.2206 -175.0039 -3.0993 178.6854 176.2119 -2.0034 -178.505 3.8727 2.2076 -175.4147 176.2175 0.5803 -2.468 -178.1053 -179.5504 0.2616 -1.2998 178.5122 0.3877 179.8719 -177.8818 1.6025 -178.3486 -0.4558 -2.4904 175.4024 -0.7868 179.9046 176.9174 -2.3913 -0.6725 -178.6285 179.514 1.558 177.183 -0.7316 1.0908 -176.8238 -176.867 4.3244 -0.5935 -179.4021 1.0743 -179.8288 -178.3895 0.7075 -0.8806 -179.979 178.4244 -0.674 -179.8382 -0.6891 -1.8492 177.2999 -0.3302 -179.6111 178.4757 -0.8052 178.8734 -1.0774 -0.2168 179.8323 0.73 -179.319 -179.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914235 0.000000 8.382197 6.117783 0.000000 5.320841 4.793646 4.807662 0.000000 3.591740 4.034208 6.647787 2.454303 0.000000 3.997181 3.557925 5.277287 1.404822 1.495618 0.000000 2.383596 3.585617 7.567712 3.717627 1.411735 2.496817 0.000000 3.551212 2.378553 4.923052 2.439138 2.476593 1.357237 2.876478 0.000000 4.779317 5.358797 7.265397 2.890136 1.400022 2.541046 2.422534 3.741912 0.000000 1.203074 2.408886 7.386249 4.238987 2.519837 2.870903 1.497233 2.516149 3.796357 0.000000 6.351574 5.290470 3.615600 1.427150 3.813399 2.529808 5.007776 3.030655 4.250666 5.290918 0.000000 2.907540 4.689048 8.875496 4.874094 2.439041 3.790183 1.397090 4.268215 2.800571 2.500034 6.235361 0.000000 2.429831 1.203978 6.008063 3.782369 2.896839 2.469681 2.555280 1.461042 4.263039 1.557014 4.489301 3.806270 0.000000 5.057341 6.145720 8.617789 4.279664 2.429135 3.819050 2.790685 4.891376 1.401182 4.287328 5.648472 2.418180 5.107125 0.000000 4.294161 5.873430 9.344547 5.101156 2.813838 4.308685 2.421964 5.106876 2.427421 3.788678 6.505141 1.400018 4.930230 1.395575 0.000000 6.620031 4.937329 2.335916 2.472131 4.450839 3.071831 5.499833 3.072933 5.043083 5.548865 1.399453 6.792021 4.419151 6.427794 7.190220 0.000000 7.437203 6.583834 4.145367 2.425161 4.862677 3.718735 6.095298 4.301217 5.096379 6.444660 1.415089 7.250792 5.754913 6.440034 7.399509 2.447052 0.000000 7.890940 6.014346 1.369354 3.728703 5.844705 4.453445 6.892397 4.354556 6.379376 6.864924 2.399639 8.193445 5.645617 7.767589 8.578225 1.403469 2.777760 0.000000 8.576503 7.405008 3.675137 3.706957 6.160143 4.918698 7.368189 5.282930 6.421594 7.595556 2.426795 8.569667 6.727022 7.776566 8.749549 2.817853 1.394312 2.399316 0.000000 8.801136 7.181259 2.429793 4.241100 6.600230 5.242260 7.738027 5.330336 6.998198 7.802714 2.816131 9.010970 6.704976 8.387536 9.298797 2.464156 2.432734 1.403190 1.397357 0.000000 5.724252 5.621588 5.630670 1.022688 2.587638 2.081484 3.916245 3.303371 2.587021 4.695810 2.087744 4.872823 4.529965 3.891903 4.863914 3.327706 2.574374 4.461079 3.949163 4.741407 0.000000 4.363454 2.662216 4.084771 2.750771 3.493833 2.156940 3.963301 1.092335 4.670912 3.456111 2.798801 5.356681 2.157813 5.898387 6.187025 2.518280 4.009262 3.606297 4.757539 4.617359 3.722395 0.000000 5.731287 5.978569 6.866519 2.601223 2.171924 2.786362 3.420420 4.097345 1.090215 4.686551 3.798265 3.890269 4.900213 2.150328 3.405021 4.671385 4.487528 5.907739 5.767875 6.402148 2.110028 4.860230 0.000000 2.649959 4.849200 9.645988 5.828233 3.426016 4.653070 2.156868 4.902420 3.894848 2.694128 7.153902 1.094338 4.149647 3.414536 2.171954 7.640171 8.192983 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0.18127 0.51880 0.24081 0.51729 0.25271 0.51772 0.24770 0.48205 0.15711 -4.4580 -7.5652 0.3266 8.7871 -86.8980 -122.5056 -118.6504 -18.0012 -5.4269 -1.7745 22.4533 -13.1542 -9.2990 -18.0012 -5.4269 -1.7745 -145.6802 -79.8629 6.8926 -21.1204 -25.2844 -33.5423 -6.4126 -2.8058 7.8313 13.8248 -4925.6482 -1890.9642 -431.2874 -360.7654 19.7222 -127.2983 88.7936 -18.2365 34.3809 -1367.5682 -1180.3224 -372.7966 -91.2376 -59.8220 34.1557 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 0 254.17609999999985 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828651 0.000000 8.497847 6.320797 0.000000 5.592445 4.841047 4.870492 0.000000 3.702794 4.232486 6.769571 2.447744 0.000000 4.201498 3.664336 5.396158 1.395228 1.491459 0.000000 2.414504 3.764671 7.660748 3.753047 1.429234 2.520175 0.000000 3.719273 2.393742 5.056585 2.448920 2.507991 1.390149 2.907175 0.000000 4.858556 5.651306 7.456576 2.868993 1.420413 2.553401 2.445313 3.810811 0.000000 1.261822 2.443905 7.455437 4.331314 2.554161 2.939870 1.499874 2.564293 3.835103 0.000000 6.642475 5.338200 3.688053 1.423553 3.822009 2.550605 5.051882 3.074311 4.246871 5.397652 0.000000 2.838697 4.940279 8.992115 4.912951 2.467479 3.823247 1.415309 4.322427 2.815755 2.502946 6.281141 0.000000 2.447730 1.273455 6.151072 3.792150 2.959083 2.503668 2.603088 1.452666 4.377982 1.546769 4.526242 3.894585 0.000000 5.078009 6.488855 8.819040 4.278693 2.465768 3.846016 2.825021 4.973244 1.412034 4.323403 5.656002 2.435742 5.245728 0.000000 4.247072 6.197234 9.517885 5.132848 2.857972 4.348941 2.455279 5.185654 2.451018 3.809173 6.542869 1.408765 5.057699 1.413847 0.000000 6.791752 5.076568 2.384490 2.486392 4.516800 3.140321 5.558456 3.158767 5.152443 5.616076 1.415279 6.867425 4.506631 6.544162 7.298597 0.000000 7.858268 6.577378 4.217280 2.434880 4.852611 3.733135 6.155676 4.346312 5.015526 6.612201 1.423406 7.298649 5.787099 6.369275 7.398240 2.458655 0.000000 8.097294 6.134184 1.402128 3.759357 5.916565 4.530124 6.963274 4.449739 6.486260 6.953957 2.438283 8.278156 5.741860 7.882021 8.689941 1.411151 2.816779 0.000000 9.004179 7.417243 3.739667 3.728489 6.174784 4.957917 7.444888 5.354370 6.377916 7.775107 2.448841 8.635550 6.787511 7.736867 8.771544 2.829652 1.408329 2.433557 0.000000 9.125952 7.238777 2.474054 4.261831 6.641074 5.297900 7.810671 5.413357 7.028483 7.939755 2.840267 9.084848 6.784122 8.423310 9.363708 2.465957 2.454166 1.416859 1.412073 0.000000 6.055413 5.665119 5.674748 1.021287 2.556832 2.057544 3.959427 3.310767 2.471717 4.817823 2.064060 4.908700 4.539014 3.816710 4.861609 3.323350 2.558025 4.471979 3.943677 4.737980 0.000000 4.592306 2.611678 4.226261 2.724353 3.507982 2.165719 3.998287 1.092690 4.713231 3.535977 2.814169 5.413569 2.160628 5.958694 6.256486 2.591688 4.026538 3.696653 4.808895 4.689631 3.693509 0.000000 5.842946 6.290986 7.100604 2.566148 2.198451 2.809848 3.451960 4.186413 1.095965 4.742134 3.784552 3.909864 5.033726 2.152391 3.426196 4.809004 4.350373 6.037336 5.680547 6.424125 1.902673 4.916727 0.000000 2.468795 5.036071 9.713818 5.865834 3.442748 4.673658 2.154145 4.927587 3.910191 2.657568 7.195650 1.095081 4.193534 3.441063 2.190776 7.684709 8.260464 9.089021 9.576087 9.962331 5.937906 5.997437 5.004219 0.000000 6.150733 7.562895 9.448304 4.917131 3.452033 4.723747 3.920077 5.940682 2.172593 5.418180 6.221132 3.430792 6.310639 1.095180 2.179895 7.184343 6.768965 8.458608 8.109333 8.885468 4.287961 6.877881 2.462227 4.354529 0.000000 4.902879 7.113244 10.586977 6.201748 3.952596 5.443500 3.447751 6.254112 3.443452 4.680486 7.611225 2.178252 6.030168 2.181170 1.094637 8.378116 8.425249 9.765511 9.803679 10.425430 5.873301 7.331763 4.324589 2.536615 2.515077 0.000000 6.122281 4.381507 2.564300 2.770762 4.263618 2.956141 5.113410 2.711411 5.066929 5.013712 2.199893 6.431301 3.879533 6.394858 6.991230 1.091912 3.461841 2.158339 3.920320 3.440344 3.714655 2.220563 4.908633 7.163069 7.124977 8.061078 0.000000 8.029558 7.044856 5.313095 2.650644 4.834934 3.955104 6.167207 4.771765 4.785370 6.792815 2.188303 7.184272 6.156544 6.043245 7.139070 3.451072 1.096059 3.912719 2.177161 3.445861 2.369207 4.628563 4.056363 8.179478 6.338740 8.113483 4.373063 0.000000 9.943399 8.403123 4.637238 4.601730 7.019075 5.878834 8.318324 6.339272 7.101103 8.712990 3.440128 9.457903 7.766543 8.409895 9.506399 3.924623 2.168854 3.427200 1.094973 2.171382 4.645670 5.810503 6.331628 10.421308 8.689744 10.507660 5.015217 2.500752 0.000000 10.133041 8.117239 2.746602 5.358482 7.733702 6.379786 8.888959 6.423389 8.114610 8.967514 3.937004 10.172635 7.756427 9.504783 10.456433 3.459814 3.447837 2.191262 2.183952 1.096762 5.813766 5.631120 7.484754 11.039982 9.942473 11.516393 4.341711 4.351257 2.507920 0.000000 9.458962 7.210011 0.989128 5.695409 7.700482 6.314172 8.623756 5.991314 8.340314 8.420146 4.419283 9.957130 7.091097 9.712939 10.456329 3.232725 4.699161 1.987049 3.938219 2.540387 6.440368 5.118877 7.921459 10.689911 10.303381 11.525973 3.539082 5.781556 4.666684 2.390800 0.000000 0.6155582 0.1913269 0.1531401 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= 214 214 216 216 216 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8805 LenP2D= 28847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.95D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.202423121683 -895.272070829088 -0.069647707405 -895.181014239190 0.091056589898 -895.143498777260 0.037515461930 -895.143584067540 -0.000085290280 -894.804081783989 0.339502283551 -895.294025745208 -0.489943961219 -895.523279991917 -0.229254246709 -895.536210123967 -0.012930132049 -895.551483808058 -0.015273684091 -895.552034073259 -0.000550265201 -895.552252652847 -0.000218579588 -895.552264291613 -0.000011638766 -895.552266016810 -0.000001725197 -895.552266784122 -0.000000767312 -895.552266813188 -0.000000029067 -895.552266816017 -0.000000002829 -895.552266816358 -0.000000000341 -895.552266816417 -0.000000000059 -895.552266816449 -0.000000000032 -895.552266816 20 8.922477347140e+02 -4.864195472168e+03 1.688680122101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75392744e+00 -2.97636901e+00 1.28495907e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.060420793 0.045447054 0.038308717 -0.005067846 0.087332823 -0.030836081 -0.011874228 0.018990640 -0.017497796 0.000691681 0.007397609 -0.004866712 -0.013052828 0.008011575 0.000066232 0.000374808 -0.031833726 0.007326339 0.001748648 0.007378973 0.003623003 -0.008619426 0.028610628 -0.001099165 -0.006260931 -0.007517458 0.000284477 -0.058117222 -0.042089426 -0.037853308 0.015149886 -0.010729277 0.005936719 0.010191507 0.003522322 0.002104282 0.011050924 -0.081960409 0.029271975 -0.001732162 -0.011858713 -0.002502779 0.012378706 -0.002215938 -0.000483566 -0.000819051 0.001152569 -0.000521454 0.002451223 -0.000706043 0.000413958 0.004525123 -0.002167312 0.001891743 -0.007885558 -0.007589386 0.007019781 0.000887346 -0.000220529 0.000430504 0.000414118 0.001462570 -0.000989816 -0.000700353 -0.001764445 -0.000589828 -0.003127169 -0.001582705 -0.001210002 -0.000559335 0.001508742 0.000264819 0.000255668 -0.002841073 -0.000798471 0.002736455 -0.001627731 -0.000820486 -0.001420263 -0.000611635 -0.001371515 0.003886847 -0.004128963 0.004041546 -0.001348355 -0.001293477 0.001493710 -0.008535288 0.002132937 -0.000834104 0.001956281 -0.000210197 -0.000202723 0.087332823 0.019264723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.573100291361 -895.573495803360 -0.000395512000 -895.573476351855 0.000019451505 -895.573501273544 -0.000024921688 -895.573568305565 -0.000067032021 -895.573557546030 0.000010759535 -895.573568941902 -0.000011395871 -895.573569296131 -0.000000354230 -895.573569369454 -0.000000073323 -895.573569384039 -0.000000014585 -895.573569384289 -0.000000000251 -895.573569384369 -0.000000000080 -895.573569384390 -0.000000000021 -895.573569384389 0.000000000001 -895.573569384 14 8.912650973023e+02 -4.829141893392e+03 1.671699252212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 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 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13257 0.85908 0.98320 0.86392 1.15508 1.26905 0.92696 0.27623 0.34398 0.33230 1.13258 0.85909 0.98155 0.86763 1.35087 1.05088 0.94601 0.43749 0.21493 0.34458 1.13231 0.85943 0.94933 0.89928 1.06098 1.17459 1.21908 0.26253 0.41649 0.45536 1.15907 0.83116 0.81496 0.77258 0.96214 0.99953 1.16580 0.12812 0.21436 0.46720 1.17434 0.81375 0.75006 0.50970 0.90340 0.92166 0.78002 -0.17704 -0.15372 0.20474 1.17442 0.81389 0.76671 0.33767 0.84941 0.93016 0.77810 -0.13624 -0.09936 0.18560 1.17434 0.81376 0.75135 0.49309 0.92164 0.90639 0.78268 -0.21021 -0.14026 0.22987 1.17427 0.81402 0.74331 0.56053 0.93815 0.89862 0.81663 0.21359 0.11289 0.26805 1.17435 0.81401 0.74965 0.54856 0.93369 0.91572 0.77216 0.15110 0.05235 0.24816 1.17462 0.81365 0.78886 0.42558 0.89042 0.90540 0.67268 0.16868 0.16956 0.17678 1.17439 0.81413 0.76581 0.30717 0.81346 0.89338 0.86348 -0.09823 -0.03799 -0.02028 1.17440 0.81397 0.75716 0.57052 0.94675 0.93718 0.72194 0.13872 0.10483 0.20665 1.17455 0.81383 0.78371 0.37558 0.91567 0.86408 0.71517 0.08094 0.05497 0.18592 1.17443 0.81410 0.75758 0.53858 0.91305 0.94540 0.73958 -0.01866 0.15418 0.23131 1.17441 0.81413 0.75622 0.53552 0.93806 0.92035 0.74737 0.10930 0.00203 0.23591 1.17426 0.81408 0.74546 0.55449 0.91191 0.88614 0.85603 0.13828 0.20665 0.21181 1.17432 0.81414 0.74449 0.55874 0.91204 0.87489 0.84851 0.12585 0.21817 0.20857 1.17448 0.81399 0.77741 0.32163 0.94250 0.78524 0.79497 -0.09603 0.06860 0.09832 1.17442 0.81415 0.75843 0.50792 0.92385 0.85303 0.82481 0.01022 0.12309 0.16700 1.17431 0.81418 0.74378 0.54567 0.92143 0.86468 0.85141 0.15388 0.15579 0.19546 0.49720 0.19376 0.50913 0.20240 0.51866 0.26953 0.50870 0.19825 0.51502 0.24758 0.51442 0.24114 0.50864 0.18921 0.51425 0.25131 0.51507 0.25401 0.51222 0.25936 0.48354 0.15621 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.142356 -0.185623 -0.429386 -0.514932 0.273094 0.399645 0.277356 -0.540064 -0.359751 -0.186215 0.524666 -0.372114 0.035595 -0.249549 -0.233306 -0.499112 -0.479716 0.318892 -0.156922 -0.420597 0.309043 0.288465 0.211803 0.293056 0.237400 0.244442 0.302147 0.234440 0.230923 0.228421 0.360255 0.00000 -1.96932359e+00 -3.54894605e+00 1.28965934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0055 -9.0205 0.3278 10.3215 -87.8215 -126.6115 -117.5960 -20.0119 -2.4304 -3.9575 22.8548 -15.9351 -6.9197 -20.0119 -2.4304 -3.9575 -173.7722 -115.3304 9.4262 -29.4027 -45.3193 -16.8862 1.4020 4.1767 2.1254 17.2836 -5102.4866 -2122.6557 -346.0740 -433.5508 87.1389 -177.6935 34.9512 -2.3709 46.7661 -1442.3267 -1183.6544 -378.7077 -58.6803 -48.3909 51.3507 0 -895.5735694 3.264E-9 6.204E-5 16.9920118,-11.8473725,-5.1446392,-14.878333,-1.8069649,-2.9423222 C01 [X(C16H11N1O3)] -1.9693236 -3.548946 0.1289659 @ 0.000042858 0.000086220 -0.000001914 0.000011104 -0.000128073 -0.000002835 -0.000002898 0.000070791 -0.000063440 -0.000186167 0.000184660 0.000070019 0.000033646 0.000028711 0.000029676 -0.000001350 -0.000111295 -0.000126802 0.000037841 -0.000039668 -0.000047172 0.000026498 0.000085203 0.000080126 0.000089523 -0.000010766 -0.000009062 -0.000150257 -0.000169676 0.000074346 0.000183185 -0.000057385 -0.000026516 -0.000030694 0.000111849 0.000015200 0.000033044 0.000112983 -0.000049597 0.000028133 0.000005933 0.000002070 -0.000037600 -0.000059378 0.000007897 -0.000067675 0.000035668 0.000038202 -0.000062288 -0.000028400 -0.000030429 0.000067188 -0.000090149 0.000046770 0.000023758 -0.000012655 0.000007206 -0.000004193 0.000025701 -0.000014940 -0.000066969 0.000046019 0.000044493 0.000014649 -0.000030290 0.000029609 0.000102685 -0.000042600 -0.000033667 0.000004657 -0.000032433 0.000002820 -0.000001589 0.000005161 -0.000003475 -0.000008052 0.000006864 -0.000012834 -0.000036558 -0.000008484 0.000001483 0.000003486 -0.000002210 -0.000013055 0.000001940 0.000004769 -0.000015489 0.000005628 -0.000003243 -0.000004035 -0.000053532 0.000016175 0.000005346 254.17609999999985 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000276818 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27068.inp" -scrdir="/scratch/" chk=000276818-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 000276818 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000213 0.000069 0.019621 0.007342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.217383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.6039565497 222 524 222 69 69 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 31 31 31 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 0 254.17609999999985 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828651 0.000000 8.497846 6.320797 0.000000 5.592445 4.841048 4.870491 0.000000 3.702793 4.232486 6.769571 2.447744 0.000000 4.201497 3.664337 5.396158 1.395228 1.491459 0.000000 2.414503 3.764671 7.660747 3.753048 1.429234 2.520175 0.000000 3.719273 2.393743 5.056584 2.448920 2.507991 1.390149 2.907175 0.000000 4.858556 5.651307 7.456576 2.868994 1.420414 2.553402 2.445314 3.810812 0.000000 1.261821 2.443906 7.455437 4.331315 2.554161 2.939870 1.499873 2.564294 3.835103 0.000000 6.642474 5.338200 3.688052 1.423553 3.822010 2.550605 5.051882 3.074310 4.246872 5.397653 0.000000 2.838697 4.940279 8.992115 4.912952 2.467479 3.823247 1.415310 4.322428 2.815755 2.502946 6.281141 0.000000 2.447730 1.273456 6.151071 3.792150 2.959082 2.503668 2.603087 1.452667 4.377982 1.546770 4.526241 3.894585 0.000000 5.078008 6.488855 8.819040 4.278692 2.465768 3.846016 2.825022 4.973244 1.412034 4.323403 5.656002 2.435742 5.245728 0.000000 4.247071 6.197234 9.517885 5.132848 2.857972 4.348941 2.455280 5.185654 2.451018 3.809172 6.542870 1.408765 5.057699 1.413847 0.000000 6.791751 5.076569 2.384490 2.486392 4.516800 3.140321 5.558456 3.158766 5.152443 5.616076 1.415278 6.867425 4.506631 6.544161 7.298597 0.000000 7.858268 6.577379 4.217280 2.434880 4.852611 3.733135 6.155676 4.346311 5.015526 6.612201 1.423406 7.298649 5.787098 6.369274 7.398240 2.458656 0.000000 8.097293 6.134185 1.402128 3.759357 5.916565 4.530124 6.963274 4.449739 6.486261 6.953958 2.438283 8.278156 5.741860 7.882021 8.689941 1.411152 2.816779 0.000000 9.004179 7.417243 3.739667 3.728489 6.174784 4.957917 7.444887 5.354369 6.377916 7.775107 2.448841 8.635550 6.787510 7.736866 8.771543 2.829652 1.408329 2.433557 0.000000 9.125952 7.238777 2.474054 4.261831 6.641075 5.297900 7.810671 5.413357 7.028483 7.939755 2.840267 9.084848 6.784122 8.423310 9.363709 2.465958 2.454167 1.416860 1.412073 0.000000 6.055413 5.665120 5.674748 1.021287 2.556832 2.057544 3.959428 3.310767 2.471717 4.817824 2.064060 4.908701 4.539015 3.816709 4.861609 3.323350 2.558025 4.471979 3.943677 4.737980 0.000000 4.592305 2.611679 4.226261 2.724353 3.507982 2.165719 3.998286 1.092690 4.713231 3.535977 2.814169 5.413569 2.160628 5.958694 6.256486 2.591688 4.026538 3.696652 4.808895 4.689631 3.693509 0.000000 5.842946 6.290986 7.100604 2.566148 2.198452 2.809848 3.451961 4.186413 1.095965 4.742134 3.784553 3.909864 5.033726 2.152391 3.426196 4.809004 4.350373 6.037336 5.680547 6.424126 1.902673 4.916727 0.000000 2.468795 5.036072 9.713818 5.865834 3.442748 4.673658 2.154146 4.927588 3.910192 2.657568 7.195651 1.095082 4.193534 3.441064 2.190777 7.684709 8.260464 9.089021 9.576087 9.962331 5.937907 5.997438 5.004220 0.000000 6.150733 7.562896 9.448304 4.917131 3.452034 4.723748 3.920078 5.940682 2.172592 5.418180 6.221133 3.430792 6.310639 1.095180 2.179895 7.184343 6.768965 8.458608 8.109333 8.885469 4.287961 6.877882 2.462228 4.354530 0.000000 4.902879 7.113245 10.586977 6.201749 3.952596 5.443500 3.447752 6.254112 3.443451 4.680486 7.611226 2.178252 6.030168 2.181170 1.094638 8.378115 8.425249 9.765511 9.803679 10.425430 5.873301 7.331763 4.324588 2.536615 2.515076 0.000000 6.122281 4.381508 2.564300 2.770762 4.263618 2.956142 5.113410 2.711411 5.066930 5.013712 2.199893 6.431302 3.879533 6.394858 6.991230 1.091912 3.461842 2.158339 3.920320 3.440344 3.714656 2.220563 4.908633 7.163069 7.124978 8.061078 0.000000 8.029558 7.044857 5.313095 2.650644 4.834935 3.955103 6.167207 4.771764 4.785370 6.792816 2.188303 7.184272 6.156544 6.043244 7.139070 3.451073 1.096059 3.912720 2.177160 3.445862 2.369207 4.628563 4.056363 8.179479 6.338740 8.113482 4.373063 0.000000 9.943398 8.403124 4.637238 4.601730 7.019075 5.878834 8.318324 6.339272 7.101104 8.712991 3.440128 9.457903 7.766543 8.409895 9.506399 3.924623 2.168854 3.427200 1.094974 2.171382 4.645670 5.810503 6.331628 10.421308 8.689744 10.507660 5.015217 2.500752 0.000000 10.133040 8.117239 2.746602 5.358482 7.733701 6.379786 8.888959 6.423388 8.114610 8.967514 3.937004 10.172635 7.756427 9.504782 10.456433 3.459814 3.447837 2.191262 2.183952 1.096761 5.813766 5.631120 7.484754 11.039983 9.942472 11.516393 4.341711 4.351257 2.507919 0.000000 9.458962 7.210011 0.989128 5.695409 7.700482 6.314171 8.623755 5.991313 8.340314 8.420146 4.419283 9.957131 7.091097 9.712939 10.456329 3.232725 4.699162 1.987049 3.938219 2.540388 6.440368 5.118876 7.921459 10.689911 10.303381 11.525973 3.539082 5.781556 4.666684 2.390801 0.000000 C16H11NO3 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 0 254.17609999999985 AuxInfo=1/0/N:14,15,19,17,20,9,12,16,8,11,18,5,7,6,13,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:31O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s5;s1s7;s4;s7;s2s8s10;s9;s12s14;s11;s11;s3s16;s17;s18s19;s4;s8;s9;s12;s14;s15;s16;s17;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6155582 0.1913269 0.1531401 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= 10153 NPrTT= 53103 LenC2= 8805 LenP2D= 28847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.95D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.214240179302 -895.217514470482 -0.003274291180 -895.039682806350 0.177831664131 -894.121635852385 0.918046953966 -894.121613409280 0.000022443105 -894.180460367296 -0.058846958017 -892.396959695176 1.783500672121 -892.826408273565 -0.429448578389 -895.318424748509 -2.492016474944 -894.049108537404 1.269316211105 -895.495380221341 -1.446271683937 -895.548596704181 -0.053216482840 -895.570403176753 -0.021806472571 -895.572933596040 -0.002530419287 -895.573486027078 -0.000552431038 -895.573551606817 -0.000065579739 -895.573577228199 -0.000025621382 -895.573579627889 -0.000002399690 -895.573579963641 -0.000000335753 -895.573580017515 -0.000000053874 -895.573580042062 -0.000000024546 -895.573580046935 -0.000000004874 -895.573580047341 -0.000000000406 -895.573580047417 -0.000000000076 -895.573580047399 0.000000000018 -895.573580047 25 8.912649507518e+02 -4.829141515675e+03 1.671699028326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921922. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 1.14D+03 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 3.81D+02 2.64D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 1.29D+00 7.72D-02. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 8.59D-04 2.31D-03. 84 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 1.71D-07 3.99D-05. 17 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 2.39D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 4.93D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 476 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.720 -11.638 231.031 -6.928 5.202 92.728 603.132 -96.506 662.099 -9.258 8.567 162.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2410.700S 2018-03-21T05:50:48.000+01:00 -18.80819 -18.76639 -18.74283 -14.06597 -9.99379 -9.99014 -9.98946 -9.97828 -9.97760 -9.95728 -9.94214 -9.94031 -9.94010 -9.93416 -9.93250 -9.93110 -9.92665 -9.92565 -9.92224 -9.91037 -0.98745 -0.96299 -0.92678 -0.90842 -0.81660 -0.79361 -0.75319 -0.71826 -0.70167 -0.69600 -0.68876 -0.63824 -0.59787 -0.58528 -0.58342 -0.56443 -0.54852 -0.52261 -0.50560 -0.47604 -0.46925 -0.46287 -0.45416 -0.42981 -0.42923 -0.41809 -0.40872 -0.40761 -0.39548 -0.38887 -0.38072 -0.36403 -0.36282 -0.35755 -0.35585 -0.35008 -0.34599 -0.33299 -0.32795 -0.31905 -0.31468 -0.30226 -0.27225 -0.25490 -0.23958 -0.22355 -0.21851 -0.19930 -0.18716 -0.14000 -0.08668 -0.05673 -0.05138 -0.04618 -0.00827 0.01731 0.02878 0.04026 0.06980 0.08198 0.08718 0.10724 0.10923 0.11444 0.11888 0.13104 0.13259 0.14189 0.15301 0.15385 0.15754 0.16385 0.17868 0.18818 0.19391 0.20105 0.20968 0.21551 0.22619 0.23620 0.24242 0.24898 0.25455 0.26298 0.27236 0.27691 0.28395 0.28627 0.29191 0.30379 0.30729 0.31809 0.32049 0.32324 0.32567 0.33612 0.34113 0.34449 0.35095 0.35274 0.35860 0.36086 0.36735 0.37199 0.37600 0.38300 0.38942 0.39368 0.39901 0.40390 0.40975 0.41175 0.42085 0.42725 0.43133 0.44941 0.45961 0.46949 0.48941 0.49532 0.49846 0.50631 0.51863 0.52601 0.54555 0.55568 0.56259 0.57067 0.58336 0.58892 0.60419 0.60660 0.61418 0.62447 0.63840 0.65803 0.67948 0.68392 0.69270 0.69870 0.71033 0.73012 0.73730 0.75576 0.81081 0.82882 0.83693 0.85108 0.86041 0.86949 0.88062 0.88919 0.90561 0.92188 0.94098 0.95479 0.95608 0.96038 0.98297 0.99238 1.00218 1.02164 1.05129 1.05942 1.08385 1.09070 1.12368 1.13270 1.14065 1.17447 1.19850 1.21115 1.23502 1.29057 1.31053 1.37972 1.42589 1.45818 1.48883 1.67762 1.70735 1.72198 22.22853 22.28809 22.45502 22.50937 22.53466 22.54639 22.55334 22.58109 22.60634 22.61703 22.66186 22.67106 22.68108 22.72846 22.75141 22.76531 31.51140 41.50377 41.53830 41.56751 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.142375 -0.185621 -0.429371 -0.514951 0.273074 0.399679 0.277250 -0.540019 -0.359820 -0.186099 0.524576 -0.372122 0.035582 -0.249542 -0.233304 -0.499053 -0.479705 0.318821 -0.156883 -0.420564 0.309042 0.288450 0.211845 0.293090 0.237398 0.244448 0.302136 0.234445 0.230918 0.228417 0.360261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.142375 -0.185621 -0.069110 -0.205910 0.273074 0.399679 0.277250 -0.251569 -0.147975 -0.186099 0.524576 -0.079032 0.035582 -0.012144 0.011144 -0.196917 -0.245260 0.318821 0.074034 -0.192147 0.00000 1.90393741e+00 -3.58520699e+00 1.07192866e-01 3.26720025e+02 -1.16382412e+01 2.31031005e+02 -6.92771861e+00 5.20245025e+00 9.27278291e+01 -1.9425 -0.0007 -0.0007 -0.0004 5.7924 9.5228 33.9942 35.0829 50.8245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9886 35.0565 50.8147 69.9225 111.3787 160.2446 184.0419 197.9553 222.9278 235.3817 286.3305 310.1567 346.6557 363.0675 389.4618 398.5139 422.5752 445.5832 453.2942 458.0486 507.0388 515.8206 535.1204 550.7238 581.7972 611.0446 629.3424 642.7246 678.9819 685.2822 705.3101 719.5452 750.6136 773.6101 779.3894 820.6774 835.9964 853.1048 870.7754 895.4360 919.8474 943.1304 954.8869 964.2632 974.2211 982.6874 1009.7877 1045.0939 1076.1993 1092.8977 1125.9361 1141.2733 1176.0330 1183.2888 1196.6182 1212.7383 1251.1150 1254.5344 1288.5389 1296.2931 1311.9713 1339.1337 1386.6115 1400.0015 1435.9304 1459.4785 1481.9196 1484.6619 1528.8077 1538.1226 1568.1657 1578.2933 1598.3890 1611.6668 1617.1754 1631.4820 3122.3587 3126.5235 3133.0743 3142.9574 3154.6284 3162.4595 3170.9442 3172.4437 3187.5884 3538.7119 3587.6307 6.8894 5.8406 6.1382 7.9045 4.4319 6.5817 5.3686 4.6994 4.5437 5.9208 4.7393 6.5373 14.3929 1.1105 4.7073 4.7144 4.5633 4.0724 3.2514 6.5072 3.6295 6.2471 3.2675 2.4013 3.6276 5.0624 6.1822 3.7450 2.2889 4.9438 5.8255 3.1423 3.5336 1.6434 1.8169 2.5257 2.9184 1.5095 1.7341 1.7655 1.5896 5.3568 1.3260 3.2815 1.4643 5.7844 1.3747 2.4975 2.7523 1.6992 1.7638 1.4745 1.0925 1.1067 1.8607 2.3574 2.3590 1.8822 1.9003 1.7507 3.0976 1.9447 9.6790 6.1514 2.3453 2.5256 2.7104 3.1414 2.2463 7.4754 6.9424 7.6991 5.8475 4.9294 7.8772 6.3206 1.0874 1.0870 1.0920 1.0885 1.0935 1.0989 1.1005 1.0915 1.0925 1.0747 1.0661 0.0047 0.0042 0.0093 0.0228 0.0324 0.0996 0.1071 0.1085 0.1330 0.1933 0.2289 0.3705 1.0190 0.0862 0.4207 0.4411 0.4801 0.4764 0.3936 0.8044 0.5498 0.9793 0.5513 0.4291 0.7234 1.1137 1.4427 0.9115 0.6217 1.3679 1.7074 0.9586 1.1730 0.5795 0.6503 1.0023 1.2017 0.6473 0.7747 0.8340 0.7925 2.8073 0.7123 1.7977 0.8188 3.2911 0.8259 1.6072 1.8781 1.1958 1.3174 1.1316 0.8903 0.9130 1.5697 2.0427 2.1755 1.7454 1.8590 1.7333 3.1414 2.0547 10.9645 7.1036 2.8492 3.1696 3.5070 4.0797 3.0933 10.4200 10.0587 11.2997 8.8021 7.5438 12.1377 9.9122 6.2461 6.2604 6.3153 6.3349 6.4114 6.4753 6.5193 6.4725 6.5405 7.9295 8.0850 0.1232 0.3482 0.3782 0.7033 1.4904 1.0539 2.9842 0.2480 0.2200 6.2070 13.2977 2.1152 5.0314 134.8084 2.9229 0.7684 10.7476 0.9523 26.7578 1.5245 4.3795 2.8978 25.0825 29.7380 17.0438 10.6173 4.4114 12.6999 33.8145 9.5561 8.5114 21.4135 30.3894 23.1550 98.2660 6.6735 6.7396 0.0601 35.9949 6.2091 6.0784 9.0691 1.3297 95.0844 4.6632 0.9213 1.1246 3.7060 5.8769 18.8623 44.4990 157.0646 5.0269 1.4054 8.7278 39.2848 3.2345 66.8850 69.9718 34.6893 23.6937 5.9024 6.0725 9.6311 11.3642 72.1283 29.8337 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