Gaussian 09 GINC-KIMIK2029 CBGUSER 000242180 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7996.inp" -scrdir="/scratch/" chk=000242180.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 000242180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 15 16 17 18 18 19 20 20 21 22 22 22 11 22 14 15 16 17 8 14 15 9 16 17 10 11 10 12 23 13 13 24 25 18 19 20 21 19 26 27 21 28 29 30 31 32 1.3855 1.4541 1.1997 1.1974 1.1988 1.1984 1.4354 1.445 1.4492 1.4402 1.4516 1.4524 1.401 1.4151 1.4049 1.4087 1.0961 1.4012 1.3922 1.0943 1.0902 1.5176 1.5167 1.5149 1.5151 1.3365 1.0799 1.0801 1.3356 1.0808 1.0808 1.0983 1.0913 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 14 9 9 16 6 6 10 7 7 10 8 8 9 1 1 8 9 9 13 11 11 12 2 2 6 3 3 6 4 4 7 5 5 7 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 30 30 31 1 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 21 21 21 22 22 22 22 22 22 22 14 15 15 16 17 17 10 11 11 10 12 12 9 23 23 8 13 13 13 24 24 12 25 25 6 18 18 6 19 19 7 20 20 7 21 21 19 26 26 18 27 27 21 28 28 20 29 29 30 31 32 31 32 32 114.531 124.8738 124.2178 110.7536 125.1024 125.1713 109.7162 119.211 121.03 119.7536 119.5863 119.8234 120.5902 119.5106 119.4483 121.0401 118.3014 121.3156 120.1786 119.7857 120.758 119.4452 120.1415 119.5167 120.3276 126.196 129.2668 104.5034 125.5879 129.9559 104.4489 125.887 129.005 105.1047 125.9055 129.0269 105.0675 110.1647 119.8665 129.9686 110.1294 119.8619 130.0087 110.0512 119.8391 130.1096 110.059 119.8278 130.113 109.158 110.8733 101.8758 111.9167 111.2514 111.3199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 11 11 11 14 14 15 15 8 8 15 15 8 8 14 14 16 16 17 17 9 9 17 17 9 9 16 16 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 1 1 8 8 9 9 24 24 2 2 6 6 3 3 6 6 4 4 7 7 5 5 7 7 14 14 26 26 16 16 28 28 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 11 11 22 22 22 8 8 8 8 14 14 14 14 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 8 13 30 31 32 10 11 10 11 2 18 2 18 3 19 3 19 10 12 10 12 4 20 4 20 5 21 5 21 9 23 9 23 1 13 1 13 8 23 8 23 13 24 13 24 12 25 12 25 11 25 11 25 19 26 19 26 18 27 18 27 21 28 21 28 20 29 20 29 15 27 15 27 17 29 17 29 -118.4649 66.7235 63.8838 -59.8528 -178.3954 -124.5975 56.254 60.3473 -118.8011 6.3572 -175.6004 -178.0143 0.0281 -5.2096 175.6973 179.1275 0.0344 -160.0299 20.1003 18.6946 -161.1751 -2.0241 178.5934 179.0834 -0.2991 1.3631 -178.773 -179.7453 0.1186 179.0261 -0.6033 -1.8144 178.5562 6.6826 -178.4447 -172.4613 2.4114 -179.6486 -0.0252 0.2202 179.8435 -179.3242 -0.5395 0.8074 179.5921 173.3276 -5.3096 -1.3877 179.9751 -0.2163 178.4098 -179.017 -0.391 177.8692 -1.9831 -0.0902 -179.9426 -179.1318 0.8945 -0.0939 179.9324 -178.9625 0.9781 0.3938 -179.6657 179.9959 -0.139 0.1378 -179.9971 0.1149 -179.915 179.9478 -0.082 -0.3299 179.8231 179.7376 -0.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 10043 LenP2D= 32655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00779 0.00822 0.00954 0.01035 0.01045 0.01046 0.01125 0.01279 0.01492 0.01650 0.01695 0.01764 0.01799 0.01969 0.02021 0.02053 0.02100 0.02107 0.02109 0.02130 0.02184 0.03342 0.04309 0.04367 0.04690 0.04827 0.09975 0.10608 0.15552 0.15868 0.15967 0.15976 0.15999 0.16000 0.16001 0.16050 0.16191 0.16580 0.21774 0.22705 0.22714 0.23143 0.23326 0.24465 0.24594 0.24878 0.24974 0.24985 0.25000 0.25006 0.25047 0.25429 0.25637 0.27187 0.29556 0.29635 0.29724 0.30503 0.31411 0.33884 0.34078 0.34149 0.34192 0.34328 0.34724 0.34957 0.35897 0.35923 0.35999 0.36159 0.36623 0.37285 0.37976 0.38961 0.40084 0.40864 0.41726 0.42453 0.44387 0.44591 0.45591 0.46950 0.50441 0.54932 0.55761 0.75173 1.05058 1.05409 1.05703 RFO step: Lambda=-3.84048608D-08. 1 2 0.00019618 0.00000004 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.63208 2.77135 2.36375 2.36768 2.36944 2.36900 2.70484 2.70620 2.70251 2.71746 2.71182 2.71206 2.65478 2.69327 2.67421 2.67205 2.06220 2.67319 2.66187 2.06342 2.06570 2.84743 2.84675 2.84404 2.84393 2.56974 2.06006 2.06007 2.56712 2.05954 2.05951 2.09038 2.09172 2.07727 2.05538 2.17846 2.18329 1.92051 2.18750 2.19106 1.90459 2.09685 2.08239 2.10372 2.09474 2.09922 2.08921 2.09477 2.07904 2.10924 2.02298 2.18300 2.07705 2.09926 2.09646 2.08719 2.10122 2.10535 2.07657 2.20202 2.23369 1.84716 2.20027 2.23364 1.84927 2.20673 2.21885 1.85760 2.20600 2.21947 1.85771 1.90461 2.12057 2.25787 1.90315 2.12063 2.25939 1.90255 2.11837 2.26227 1.90233 2.11829 2.26257 1.93648 1.93996 1.83203 1.92086 1.91659 1.91610 -3.05177 0.10932 1.03046 -1.11305 3.09969 -2.10958 1.05510 1.08293 -2.03557 0.08043 -3.08639 -3.10551 0.01086 -0.05393 3.09102 3.13216 -0.00608 -2.54503 0.60219 0.58640 -2.54957 -0.01081 3.13181 3.13954 -0.00103 0.01179 -3.13198 -3.13858 0.00083 3.13412 0.01013 -0.03086 3.12834 0.04543 -3.11441 -3.07298 0.05037 3.13753 -0.02198 -0.00966 3.11402 -3.11691 -0.00086 0.03029 -3.13685 3.09187 -0.03876 -0.02967 3.12288 -0.01032 3.12049 -3.12650 0.00431 3.10377 -0.02180 -0.01198 -3.13756 -3.13986 -0.00084 -0.00171 3.13731 -3.13971 0.00385 0.00085 -3.13877 3.13910 -0.00088 -0.00029 -3.14027 0.00840 -3.13035 3.13233 -0.00642 -0.00034 3.13946 3.13907 -0.00432 0.00000 0.00004 0.00003 0.00004 0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00006 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00000 0.00009 0.00000 0.00004 -0.00015 0.00013 0.00002 -0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00007 -0.00004 0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00006 -0.00001 -0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00009 -0.00007 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 -0.00013 -0.00013 -0.00004 -0.00004 -0.00001 -0.00020 -0.00006 -0.00020 -0.00005 0.00017 -0.00019 0.00017 -0.00019 0.00032 0.00016 0.00033 0.00018 0.00022 0.00015 0.00000 -0.00007 -0.00015 -0.00014 0.00004 0.00005 0.00002 0.00010 -0.00016 -0.00009 0.00003 0.00016 -0.00012 0.00002 0.00000 -0.00001 0.00014 0.00014 -0.00006 -0.00019 0.00001 -0.00013 0.00014 0.00006 0.00007 -0.00001 -0.00006 -0.00011 -0.00005 -0.00011 -0.00005 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2.08922 2.09478 2.07903 2.10923 2.02298 2.18304 2.07700 2.09925 2.09647 2.08718 2.10124 2.10540 2.07650 2.20198 2.23372 1.84716 2.20032 2.23360 1.84927 2.20679 2.21884 1.85755 2.20601 2.21950 1.85767 1.90459 2.12067 2.25780 1.90316 2.12067 2.25935 1.90257 2.11836 2.26226 1.90233 2.11829 2.26257 1.93654 1.93995 1.83207 1.92083 1.91657 1.91606 -3.05165 0.10949 1.03035 -1.11315 3.09962 -2.10985 1.05498 1.08261 -2.03575 0.08057 -3.08660 -3.10532 0.01070 -0.05357 3.09121 3.13247 -0.00593 -2.54476 0.60239 0.58644 -2.54960 -0.01105 3.13171 3.13949 -0.00093 0.01175 -3.13189 -3.13881 0.00073 3.13413 0.01028 -0.03099 3.12835 0.04548 -3.11441 -3.07278 0.05052 3.13747 -0.02217 -0.00964 3.11390 -3.11676 -0.00081 0.03037 -3.13687 3.09176 -0.03890 -0.02972 3.12280 -0.01038 3.12046 -3.12647 0.00438 3.10352 -0.02198 -0.01188 -3.13738 -3.14011 -0.00112 -0.00179 3.13721 -3.13961 0.00393 0.00080 -3.13884 3.13931 -0.00068 -0.00022 -3.14020 0.00839 -3.13034 3.13224 -0.00649 -0.00036 3.13945 3.13907 -0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.000890 0.000196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.231732e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 15 16 17 18 18 19 20 20 21 22 22 22 11 22 14 15 16 17 8 14 15 9 16 17 10 11 10 12 23 13 13 24 25 18 19 20 21 19 26 27 21 28 29 30 31 32 1.3928 1.4665 1.2508 1.2529 1.2539 1.2536 1.4313 1.4321 1.4301 1.438 1.435 1.4352 1.4048 1.4252 1.4151 1.414 1.0913 1.4146 1.4086 1.0919 1.0931 1.5068 1.5064 1.505 1.5049 1.3598 1.0901 1.0901 1.3585 1.0899 1.0898 1.1062 1.1069 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 14 9 9 16 6 6 10 7 7 10 8 8 9 1 1 8 9 9 13 11 11 12 2 2 6 3 3 6 4 4 7 5 5 7 14 14 19 15 15 18 16 16 21 17 17 20 1 1 1 30 30 31 1 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 21 21 21 22 22 22 22 22 22 22 14 15 15 16 17 17 10 11 11 10 12 12 9 23 23 8 13 13 13 24 24 12 25 25 6 18 18 6 19 19 7 20 20 7 21 21 19 26 26 18 27 27 21 28 28 20 29 29 30 31 32 31 32 32 117.7645 124.8167 125.0931 110.0371 125.3345 125.5387 109.1247 120.1407 119.3119 120.534 120.0198 120.2764 119.703 120.0216 119.12 120.8506 115.908 125.0768 119.006 120.2785 120.1182 119.5872 120.3911 120.6275 118.9785 126.1665 127.9813 105.8343 126.066 127.9783 105.9553 126.4365 127.1306 106.4328 126.3947 127.166 106.4392 109.1261 121.5 129.3662 109.0426 121.5034 129.4538 109.0079 121.3737 129.6182 108.9953 121.3689 129.6358 110.9522 111.1513 104.9676 110.0572 109.8123 109.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 11 11 11 14 14 15 15 8 8 15 15 8 8 14 14 16 16 17 17 9 9 17 17 9 9 16 16 6 6 11 11 6 6 10 10 7 7 12 12 7 7 10 10 1 1 8 8 9 9 24 24 2 2 6 6 3 3 6 6 4 4 7 7 5 5 7 7 14 14 26 26 16 16 28 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 11 11 22 22 22 8 8 8 8 14 14 14 14 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 8 13 30 31 32 10 11 10 11 2 18 2 18 3 19 3 19 10 12 10 12 4 20 4 20 5 21 5 21 9 23 9 23 1 13 1 13 8 23 8 23 13 24 13 24 12 25 12 25 11 25 11 25 19 26 19 26 18 27 18 27 21 28 21 28 20 29 20 29 15 27 15 27 17 29 17 -174.8537 6.2635 59.041 -63.773 177.5993 -120.8702 60.4529 62.0473 -116.6295 4.6081 -176.8372 -177.9326 0.622 -3.0898 177.1025 179.4595 -0.3482 -145.8195 34.5027 33.598 -146.0798 -0.6191 179.4394 179.8826 -0.0589 0.6757 -179.4493 -179.8272 0.0477 179.5716 0.5801 -1.7679 179.2407 2.603 -178.4424 -176.0685 2.8861 179.7671 -1.2592 -0.5533 178.4205 -178.5858 -0.0494 1.7354 -179.7282 177.1511 -2.2211 -1.6998 178.928 -0.5914 178.791 -179.1355 0.2469 177.8331 -1.2492 -0.6866 -179.7689 -179.9007 -0.0479 -0.0979 179.7549 -179.8922 0.2207 0.0487 -179.8383 179.857 -0.0506 -0.0167 -179.9242 0.4815 -179.3559 179.4693 -0.368 -0.0195 179.878 179.8553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1708999999998 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.100123 0.000000 4.454115 4.641017 0.000000 6.476301 7.916383 6.916880 0.000000 6.504967 6.087711 4.849308 4.641720 0.000000 2.815571 2.361044 2.356590 6.655591 4.750947 0.000000 5.615219 6.274005 5.202031 2.363109 2.363709 4.905190 0.000000 2.404434 2.983869 2.962471 5.298320 4.169160 1.435399 3.739372 0.000000 4.175982 5.055489 4.405353 2.989877 2.992028 3.732456 1.440202 2.423930 0.000000 3.683349 4.053985 3.203218 4.345778 2.862240 2.446619 2.458819 1.400985 1.404872 0.000000 1.385495 3.277155 4.045017 5.216926 5.234676 2.481358 4.235727 1.415126 2.795564 2.435800 0.000000 3.692661 5.222415 5.208052 2.865179 4.351244 4.247149 2.465062 2.811859 1.408687 2.443827 2.420854 0.000000 2.429197 4.458061 5.055292 4.162417 5.300530 3.759665 3.738031 2.441211 2.423003 2.815241 1.401199 1.392168 0.000000 3.091175 1.199660 3.531331 7.790793 5.714545 1.444971 6.035494 2.553457 4.843298 3.636165 3.197681 5.205831 4.525467 0.000000 3.858583 3.536728 1.197423 7.293025 5.069375 1.449151 5.492122 2.549484 4.512101 3.176457 3.631209 5.206870 4.846828 2.381592 0.000000 6.551111 7.567856 6.398535 1.198814 3.529557 6.227499 1.451558 4.971930 2.566220 3.800294 5.203807 3.005245 4.386585 7.378163 6.791772 0.000000 6.565947 6.645323 5.341486 3.529913 1.198424 5.261022 1.452376 4.388324 2.567749 2.996287 5.213123 3.809794 4.974846 6.331996 5.664876 2.374632 0.000000 4.233883 2.459026 3.501272 8.985567 6.508483 2.342928 7.129817 3.741057 6.031141 4.704719 4.500224 6.525614 5.874248 1.517573 2.341315 8.504427 7.259680 0.000000 4.574509 3.501412 2.463083 8.747685 6.200324 2.344613 6.878364 3.739613 5.884919 4.513741 4.681566 6.526035 6.016647 2.342563 1.516689 8.225250 6.942651 1.336498 0.000000 7.896819 8.579510 7.148785 2.453169 3.495369 7.197751 2.355397 6.083000 3.758418 4.768406 6.526305 4.447982 5.827592 8.343284 7.623235 1.514881 2.338242 9.368269 9.016691 0.000000 7.903958 8.137844 6.644837 3.495326 2.453259 6.750655 2.355640 5.825394 3.759045 4.434928 6.530596 4.781751 6.087322 7.845058 7.087969 2.337937 1.515112 8.760037 8.389260 1.335562 0.000000 1.454120 3.093372 5.754419 7.198760 7.337278 3.799992 6.447809 3.456875 5.033948 4.673100 2.388930 4.369044 3.052245 3.583806 5.001578 7.336426 7.405634 4.800253 5.466367 8.696921 8.729403 0.000000 4.560499 4.398094 2.922571 4.882443 2.182962 2.657216 2.699384 2.161983 2.182472 1.096112 3.427247 3.442363 3.911326 3.825503 3.017397 4.113172 2.677744 4.640466 4.292479 4.767602 4.153861 5.564403 0.000000 4.575768 6.221157 6.207611 2.183278 4.885157 5.341489 2.702351 3.906184 2.181458 3.438227 3.409140 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13227 0.85945 0.93866 0.90363 1.08199 1.28338 1.08705 0.28320 0.39963 0.31265 1.13244 0.85919 0.97627 0.83119 1.24616 1.07817 1.08652 0.39584 0.34038 0.21055 1.13246 0.85917 0.97974 0.82711 1.18272 1.10387 1.11837 0.32407 0.36418 0.23750 1.13245 0.85918 0.97829 0.82875 1.31667 1.09123 1.00063 0.40757 0.18748 0.34649 1.13245 0.85918 0.97831 0.83024 1.22894 1.18722 0.99209 0.31908 0.28057 0.33975 1.15920 0.83094 0.81637 0.77350 1.01690 1.07944 0.98634 0.23692 0.35894 0.13081 1.15922 0.83097 0.81994 0.76264 0.97097 0.97017 1.13448 0.16530 0.11969 0.44553 1.17429 0.81395 0.75406 0.34603 0.86237 0.87946 0.86096 -0.16199 -0.14878 0.21817 1.17432 0.81406 0.75999 0.30539 0.81900 0.93415 0.84328 -0.14822 -0.21044 0.17433 1.17430 0.81390 0.74884 0.59176 0.90485 0.95851 0.78099 0.09793 0.20800 0.22393 1.17439 0.81382 0.77128 0.32036 0.81261 0.90877 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0.51077 0.21017 0.51074 0.21022 0.51061 0.22186 0.52086 0.26738 0.51606 0.25381 0.7002 0.8852 1.0413 1.5357 -91.1894 -120.7315 -133.5547 2.1320 -2.0412 -7.4824 23.9691 -5.5730 -18.3961 2.1320 -2.0412 -7.4824 50.5071 -10.5866 7.8212 -41.1945 93.2240 -20.5388 17.4284 -9.8940 19.9083 4.9355 -5346.4442 -1889.4734 -843.2057 158.1575 210.2338 122.2538 154.5314 303.8408 249.4652 -1298.5316 -1229.9723 -435.9111 -19.1662 79.2143 50.2584 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 0 288.1708999999998 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056494 0.000000 4.399763 4.713501 0.000000 6.548128 7.991190 6.694508 0.000000 6.541762 5.967911 5.364257 4.721236 0.000000 2.735111 2.393658 2.392649 6.593095 4.919891 0.000000 5.662996 6.255608 5.287615 2.401839 2.401305 4.929106 0.000000 2.388705 2.993305 2.995379 5.270443 4.272284 1.431341 3.756327 0.000000 4.225904 5.046808 4.475382 3.015921 3.019164 3.752946 1.438018 2.442444 0.000000 3.688835 4.037786 3.279719 4.307796 2.997444 2.457986 2.471172 1.404847 1.415131 0.000000 1.392835 3.294185 4.041072 5.258884 5.289921 2.465232 4.275091 1.425217 2.837209 2.457495 0.000000 3.756757 5.209173 5.245067 3.000249 4.308823 4.249970 2.473372 2.818702 1.413990 2.446417 2.449761 0.000000 2.491105 4.460836 5.063896 4.265760 5.286223 3.752596 3.763042 2.446942 2.447860 2.825687 1.414591 1.408600 0.000000 3.010880 1.250843 3.553571 7.777528 5.729806 1.432061 6.024139 2.537750 4.836054 3.612817 3.188849 5.194291 4.519473 0.000000 3.755836 3.551522 1.252922 7.141833 5.415406 1.430109 5.539304 2.539210 4.545299 3.204334 3.595433 5.213184 4.829060 2.345084 0.000000 6.600303 7.569636 6.303770 1.253856 3.551173 6.182156 1.435034 4.942701 2.552290 3.755197 5.231210 3.064475 4.441987 7.338865 6.714270 0.000000 6.597653 6.581565 5.638549 3.551610 1.253619 5.355515 1.435160 4.440312 2.554748 3.059897 5.247187 3.759326 4.956267 6.337534 5.860548 2.338482 0.000000 4.132845 2.480891 3.545585 8.928062 6.635803 2.344948 7.142209 3.736558 6.042440 4.705222 4.483583 6.523662 5.866259 1.506795 2.335654 8.454528 7.335724 0.000000 4.476361 3.544610 2.482356 8.614373 6.477141 2.344990 6.909311 3.737797 5.909478 4.529397 4.660780 6.533004 6.009433 2.337162 1.506435 8.146819 7.099152 1.359846 0.000000 7.946546 8.570115 7.167762 2.472925 3.539541 7.199709 2.355055 6.084682 3.754465 4.763574 6.561385 4.472533 5.862598 8.323847 7.630879 1.505000 2.332625 9.361250 9.010252 0.000000 7.945329 8.082382 6.838467 3.539799 2.473042 6.804182 2.355207 5.855433 3.755517 4.465420 6.568854 4.770560 6.097392 7.831494 7.210847 2.332855 1.504944 8.796157 8.479883 1.358461 0.000000 1.466538 4.087210 5.778716 7.053331 7.679154 4.196376 6.549348 3.731540 5.138497 4.904196 2.448225 4.303411 2.895424 4.306227 5.189941 7.308090 7.614631 5.386092 5.824634 8.730679 8.881595 0.000000 4.545138 4.362019 3.042068 4.809344 2.443527 2.669838 2.711854 2.157910 2.185703 1.091272 3.439725 3.441549 3.916820 3.786666 3.070510 4.042373 2.800643 4.637378 4.317032 4.756477 4.205856 5.855708 0.000000 4.650191 6.199909 6.242566 2.451606 4.794056 5.341865 2.703311 3.910611 2.177409 3.437584 3.435271 1.091913 2.166856 6.261280 6.283397 2.802325 4.032858 7.609396 7.620562 4.208079 4.753303 4.954288 4.348899 0.000000 2.779354 5.072530 5.979404 4.708778 6.284782 4.644782 4.632408 3.445607 3.430586 3.918666 2.184386 2.161260 1.093121 5.264104 5.723401 5.102656 5.884309 6.605675 6.826070 6.555663 6.925729 2.590232 5.009855 2.477339 0.000000 4.860139 2.846800 4.587389 9.945796 7.478408 3.377868 8.118202 4.720161 7.019467 5.703891 5.358770 7.454339 6.735714 2.274941 3.406475 9.456359 8.254316 1.090138 2.217681 10.340967 9.724731 5.968071 5.624873 8.527993 7.406204 0.000000 5.436889 4.586554 2.847685 9.370524 7.194529 3.377516 7.701364 4.721469 6.787191 5.409363 5.653878 7.469939 6.984111 3.408119 2.274655 8.894921 7.827396 2.218475 1.090145 9.692391 9.141957 6.745096 5.085694 8.547148 7.796936 2.744038 0.000000 8.864322 9.629161 8.089081 2.830120 4.581100 8.230339 3.385881 7.091884 4.735466 5.797574 7.489754 5.304037 6.695965 9.381334 8.622956 2.271720 3.404009 10.414006 10.024726 1.089864 2.218424 9.572036 5.810602 4.883451 7.295339 11.405319 10.679173 0.000000 8.862022 8.733890 7.491673 4.581324 2.830431 7.519229 3.385991 6.690236 4.737018 5.296007 7.502849 5.805171 7.107103 8.480454 7.858721 3.404256 2.271603 9.364891 9.041310 2.218567 1.089848 9.848581 4.877033 5.807233 7.956485 10.250410 9.648573 2.748655 0.000000 2.129455 4.136325 6.491418 7.065449 7.637332 4.662088 6.543709 4.059273 5.182571 5.106709 2.753367 4.232688 2.890361 4.638609 5.835248 7.296721 7.577298 5.870526 6.463458 8.687765 8.826188 1.106182 6.091220 4.766309 2.424319 6.387055 7.450656 9.524000 9.777357 0.000000 2.132469 5.059707 5.997247 6.685971 7.977680 4.770818 6.550003 4.135452 5.200045 5.159834 2.790026 4.225733 2.878129 5.134233 5.623494 7.116127 7.747788 6.169157 6.416313 8.592470 8.904242 1.106893 6.158856 4.732214 2.354957 6.835145 7.276407 9.350033 9.922485 1.813478 0.000000 2.047387 4.234393 6.134934 8.113709 8.525928 4.583680 7.541325 4.433099 6.113198 5.720201 3.319435 5.367212 3.964897 4.450933 5.451604 8.349262 8.550789 5.309668 5.830703 9.759963 9.860841 1.099246 6.590769 6.049295 3.684232 5.739563 6.678932 10.618739 10.805382 1.804511 1.804787 0.000000 0.4886714 0.1806888 0.1506340 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= 235 236 236 236 236 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 61218 LenC2= 10022 LenP2D= 32439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.81D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.43661615391 -1061.53809243190 -0.101476277991 -1061.75099470146 -0.212902269555 -1061.12003459624 0.630960105218 -1061.81210621990 -0.692071623661 -1061.86433127407 -0.052225054164 -1061.86570749626 -0.001376222190 -1061.86583311755 -0.000125621293 -1061.86586605592 -0.000032938367 -1061.86581127219 0.000054783726 -1061.86581001274 0.000001259452 -1061.86581186569 -0.000001852955 -1061.86581183982 0.000000025871 -1061.86581189798 -0.000000058156 -1061.86581190071 -0.000000002727 -1061.86581190117 -0.000000000464 -1061.86581190127 -0.000000000100 -1061.86581190123 0.000000000046 -1061.86581190 18 1.058153508763e+03 -5.910406388920e+03 2.076336209542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75474656e-01 3.48282237e-01 4.09689757e-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 8 8 8 8 8 7 7 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 -0.005400992 0.004274669 -0.008290211 -0.000841929 -0.027137677 0.073429355 0.040558611 0.003849082 -0.069201787 0.010939928 -0.079522293 -0.007795724 -0.045964206 0.064996688 0.014468923 -0.001761396 -0.003656008 0.000031323 0.001645895 0.000822735 -0.001258751 -0.003375019 0.005447843 -0.000057687 0.013523152 0.005730606 -0.002487493 -0.001567795 0.009336045 -0.003359049 -0.001884494 0.005117542 -0.005115551 0.010679130 -0.007773302 0.004155307 -0.002034635 -0.002338509 0.001529865 0.006208225 0.028703222 -0.082942627 -0.040410447 -0.006499348 0.077414403 -0.013211853 0.086444223 0.008347895 0.049305380 -0.071941775 -0.014788265 -0.001051907 -0.008538699 0.020360652 0.010339650 0.001521273 -0.019561503 0.003006796 -0.021520129 -0.002091745 -0.012292398 0.017815038 0.003549871 -0.012588750 -0.001121505 -0.001932864 -0.000930128 -0.004572482 0.001988290 -0.002358053 0.002459123 -0.000496401 -0.000248547 -0.002891553 -0.000135788 -0.006853550 0.003448468 0.002778107 -0.004863472 0.004862870 -0.004219366 0.007105402 -0.000645794 -0.001395804 0.004672437 0.005520244 -0.000491481 -0.000610243 -0.000039803 0.004797854 0.003857485 -0.007689328 0.005264767 -0.003592276 -0.004461467 0.007505487 0.086444223 0.024987684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.89081019980 -1061.89096419619 -0.000153996390 -1061.89095451078 0.000009685414 -1061.89096609529 -0.000011584507 -1061.89095806974 0.000008025552 -1061.89095479155 0.000003278183 -1061.89095864003 -0.000003848481 -1061.89095854446 0.000000095572 -1061.89095868250 -0.000000138037 -1061.89095868750 -0.000000004998 -1061.89095868780 -0.000000000305 -1061.89095868787 -0.000000000068 -1061.89095868787 0.000000000002 -1061.89095869 13 1.057119649474e+03 -5.873375159072e+03 2.058435130026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V V V -18.806824 -18.787954 -18.787766 -18.777265 -18.775475 -14.075202 -14.061946 -10.043108 -10.042854 -10.033092 -10.031298 -9.982760 -9.965310 -9.963055 -9.960121 -9.958689 -9.958173 -9.949747 -9.949239 -9.924146 -9.923956 -9.922181 -1.003288 -0.994126 -0.986847 -0.983796 -0.974960 -0.904948 -0.894718 -0.808430 -0.779842 -0.754917 -0.698133 -0.693726 -0.652261 -0.637537 -0.627647 -0.601127 -0.586006 -0.565272 -0.558947 -0.543524 -0.503027 -0.487839 -0.465119 -0.462774 -0.453177 -0.446135 -0.437144 -0.426962 -0.424942 -0.421121 -0.413481 -0.408012 -0.406033 -0.398611 -0.387432 -0.386641 -0.383794 -0.378705 -0.373080 -0.368212 -0.359379 -0.354377 -0.344710 -0.310935 -0.295938 -0.287137 -0.278459 -0.269644 -0.262801 -0.255902 -0.249038 -0.237749 -0.233711 -0.226793 -0.200176 -0.149240 -0.138236 -0.058543 -0.051834 -0.006285 -0.002594 0.000868 0.007887 0.030107 0.068778 0.083808 0.084537 0.094026 0.104335 0.109136 0.112717 0.114382 0.118101 0.132242 0.134784 0.136752 0.147627 0.151895 0.155631 0.162065 0.168977 0.172201 0.179907 0.194884 0.206102 0.209361 0.213044 0.226853 0.236447 0.238322 0.243390 0.248960 0.251446 0.267551 0.276379 0.281187 0.289527 0.293235 0.296046 0.302345 0.308542 0.309592 0.312424 0.317494 0.324903 0.334140 0.341024 0.343021 0.350732 0.354341 0.360544 0.361837 0.367938 0.374209 0.386740 0.390759 0.393863 0.404974 0.409486 0.412376 0.421288 0.433742 0.438709 0.443292 0.448335 0.452209 0.456298 0.457430 0.471528 0.474497 0.496066 0.501524 0.503393 0.513712 0.531018 0.562608 0.586575 0.606710 0.613388 0.619979 0.626153 0.632448 0.639802 0.649495 0.673741 0.692558 0.697549 0.705391 0.716786 0.751628 0.754051 0.765615 0.772311 0.774115 0.786205 0.797834 0.825427 0.832014 0.840514 0.841459 0.857364 0.867250 0.885046 0.891052 0.902613 0.918448 0.924653 0.929874 0.955675 0.968416 0.988446 1.017808 1.036239 1.042682 1.048746 1.052656 1.063968 1.076723 1.098166 1.135975 1.140882 1.149559 1.164093 1.216534 1.293488 1.313986 1.321615 1.377341 1.407302 1.465833 1.508090 1.647458 1.659318 1.664214 1.705185 1.797245 22.235318 22.332640 22.362193 22.417314 22.427211 22.474337 22.482478 22.505619 22.547521 22.578913 22.647743 22.654917 22.662553 22.709186 22.775807 31.492520 31.529460 41.509943 41.517760 41.523048 41.536544 41.554750 29.116131 29.116815 29.116786 29.116873 29.116753 22.044322 22.043728 15.956988 15.957096 15.957126 15.957175 15.955225 15.956295 15.954973 15.958183 15.952959 15.955347 15.953261 15.955455 15.952749 15.954183 15.954064 2.411140 2.388927 2.672855 2.556819 2.677845 2.182339 2.198120 1.555230 1.642463 1.681049 1.772441 1.705420 1.680686 1.959355 1.955112 1.548285 1.688717 1.547132 1.510800 1.520730 1.621243 1.534038 1.702543 1.415364 1.628924 1.475696 1.326524 1.405062 1.311820 1.442831 1.521061 1.544657 1.349126 2.233325 2.215593 1.598068 2.146505 1.495598 2.212341 1.746601 1.673672 1.220077 1.471594 1.511577 2.148650 1.628918 1.471170 1.959362 1.898122 2.199862 2.369593 2.438917 1.716479 2.252965 1.813995 1.937221 1.926930 1.598894 1.733963 2.218214 1.842659 2.256425 1.857042 1.989183 1.729441 1.711026 1.606284 1.671066 1.442654 1.787019 1.718759 1.459375 1.865636 1.563978 1.493803 1.451941 1.727213 1.519708 1.489104 1.214836 1.715597 2.179371 1.895525 1.675613 1.590239 1.817674 2.058147 1.576122 1.745991 1.721892 1.746552 1.834366 1.568598 1.625523 1.399559 1.666730 1.496653 1.719055 1.961570 1.569507 1.980674 1.789183 1.670228 1.589761 1.789788 1.857778 1.768212 1.577095 1.730297 1.658184 1.704155 1.964268 1.804518 1.885653 1.980099 1.842836 2.177661 1.704964 1.898608 2.116926 1.965904 1.660189 2.117590 2.473785 2.350671 2.360343 2.193731 2.057945 1.836567 1.806377 2.796326 2.067864 1.965571 3.205475 2.282492 2.068145 2.604591 2.918238 2.445742 2.929992 2.670082 2.642347 2.074743 2.399843 2.429542 2.336962 2.368970 2.320631 2.313110 2.618122 2.249432 2.646866 2.646789 2.561389 2.546495 2.642525 2.585279 2.624531 2.661316 2.828560 2.667528 2.732999 2.869443 2.859596 2.812192 2.822344 2.751931 2.782552 2.876572 2.756976 2.607354 2.936433 2.785809 2.964045 2.977182 2.652581 2.782962 2.893783 2.989967 2.697292 2.850804 2.823796 3.003732 2.977975 2.811385 2.720507 2.781144 3.023565 3.620145 3.520845 4.224210 5.152283 5.166081 5.169709 5.151577 5.428069 57.409717 57.409387 57.408649 57.412132 57.411859 57.381666 57.381848 57.390236 57.410271 57.406015 57.396560 57.391611 57.391622 57.399864 57.384881 80.073408 80.074028 105.843587 105.844310 105.843308 105.843238 105.840760 1.057119649474D+03 PT6065.700S 2018-01-17T21:43:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13231 0.85937 0.94416 0.90180 1.07865 1.09746 1.25837 0.29214 0.26240 0.42593 1.13256 0.85909 0.98324 0.85119 1.23735 1.07025 1.05392 0.40413 0.36325 0.21399 1.13256 0.85910 0.98254 0.85293 1.17780 1.07891 1.10512 0.35661 0.37382 0.25676 1.13256 0.85910 0.98239 0.85379 1.30438 1.04972 1.00793 0.42049 0.21302 0.35616 1.13256 0.85910 0.98241 0.85540 1.23025 1.14303 0.98842 0.35683 0.28798 0.34194 1.15917 0.83097 0.81701 0.76200 1.02674 1.09459 0.97437 0.23914 0.36916 0.09193 1.15920 0.83098 0.82083 0.75228 0.98392 0.97623 1.12635 0.17412 0.10976 0.41903 1.17426 0.81401 0.75293 0.33914 0.86150 0.86591 0.87750 -0.15516 -0.13936 0.18265 1.17430 0.81413 0.75696 0.30900 0.81155 0.92680 0.85865 -0.17088 -0.15908 0.13125 1.17434 0.81392 0.75256 0.57925 0.90190 0.93783 0.79006 0.09987 0.21625 0.22002 1.17443 0.81382 0.77493 0.33401 0.79651 0.90946 0.83204 0.01757 -0.01854 0.16894 1.17436 0.81400 0.75127 0.58234 0.94518 0.89952 0.77550 0.14500 0.10733 0.19632 1.17429 0.81409 0.74515 0.54368 0.90235 0.91864 0.82319 -0.00934 0.15824 0.25983 1.17458 0.81408 0.79963 0.23553 0.83593 0.77989 0.86052 0.13387 0.12160 0.06787 1.17458 0.81408 0.79894 0.24288 0.86149 0.77962 0.83660 0.09857 0.15032 0.09962 1.17457 0.81408 0.79838 0.24327 0.86311 0.87324 0.74336 0.11315 0.06269 0.15661 1.17457 0.81409 0.79844 0.24402 0.89751 0.83058 0.75194 0.07143 0.11126 0.15149 1.17445 0.81408 0.76412 0.55202 0.87994 0.78872 0.92377 0.16633 0.19195 -0.00726 1.17445 0.81409 0.76380 0.54865 0.85204 0.79223 0.94936 0.11892 0.19515 0.03709 1.17444 0.81407 0.76334 0.55508 0.92237 0.91051 0.76150 0.15346 -0.00972 0.21055 1.17444 0.81407 0.76369 0.55387 0.88239 0.95989 0.75188 0.09006 0.06884 0.19307 1.17435 0.81430 0.74909 0.69171 0.97235 0.74484 0.91757 0.22810 0.08069 0.15971 0.50815 0.20424 0.51127 0.21788 0.51426 0.23969 0.50685 0.21968 0.50673 0.21916 0.50621 0.21577 0.50615 0.21558 0.51082 0.25868 0.51160 0.26457 0.51248 0.23877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N 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 -0.252585 -0.168971 -0.176143 -0.179544 -0.177910 -0.365079 -0.352696 0.426618 0.547330 -0.486005 0.196838 -0.390804 -0.330120 0.176492 0.143303 0.157536 0.154683 -0.248129 -0.245772 -0.255604 -0.252222 -0.532702 0.287613 0.270854 0.246053 0.273473 0.274108 0.278028 0.278270 0.230499 0.223831 0.248756 0.00000 4.12323551e-02 -3.79267161e-01 1.95087193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1048 -0.9640 0.4959 1.0891 -91.0408 -115.9444 -136.9055 6.5441 -0.1130 -12.7782 23.5894 -1.3142 -22.2753 6.5441 -0.1130 -12.7782 55.1205 -52.5247 -2.5384 -67.1018 69.9676 -34.3084 25.0599 -22.3781 17.9535 4.8739 -5296.1201 -1893.9725 -985.1456 184.2304 206.3661 192.8266 120.1680 297.5354 219.9724 -1250.9693 -1257.9822 -451.9404 -56.9716 75.8680 70.4333 0 -1061.8909587 7.737E-9 1.971E-5 17.5381764,-0.9770415,-16.5611349,4.8653582,-0.0840137,-9.5002728 C01 [X(C15H10N2O5)] 0.0412324 -0.3792672 0.1950872 @ 0.000012383 0.000031260 -0.000018705 0.000018115 0.000004091 0.000032809 0.000008504 -0.000008452 -0.000042298 0.000008058 -0.000034761 -0.000001206 -0.000015903 0.000018982 -0.000001362 0.000013684 0.000013547 -0.000072595 0.000006883 -0.000008970 0.000001082 0.000028403 0.000034453 0.000024610 0.000038498 -0.000024149 0.000011278 -0.000027014 0.000007274 -0.000015656 -0.000029427 -0.000016819 0.000007752 0.000040065 0.000034784 -0.000008879 -0.000030807 -0.000009199 -0.000000648 -0.000043972 -0.000035050 -0.000013961 0.000017366 -0.000005819 0.000064717 -0.000027471 0.000007012 -0.000013013 -0.000003229 -0.000004106 0.000016486 0.000012885 0.000005948 0.000018579 -0.000006265 0.000001448 -0.000007065 -0.000003617 0.000003008 0.000006605 -0.000002069 -0.000005605 -0.000008879 -0.000023665 0.000006196 0.000033241 -0.000000579 0.000000129 0.000005101 0.000000475 -0.000003808 0.000000602 0.000009089 0.000000317 0.000003254 -0.000012858 0.000015301 -0.000003228 -0.000011380 0.000007749 -0.000007538 0.000011432 -0.000008177 -0.000004338 0.000006316 0.000010187 -0.000001354 -0.000002220 -0.000005738 0.000004197 0.000009264 -0.000024682 -0.000013795 -0.000000943 -0.000006351 0.000004205 288.1708999999998 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242180 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24735.inp" -scrdir="/scratch/" chk=000242180-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 000242180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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| 0.000129 0.000037 0.027021 0.007908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.9294154325 240 568 240 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056494 0.000000 4.399764 4.713501 0.000000 6.548128 7.991191 6.694508 0.000000 6.541762 5.967911 5.364257 4.721236 0.000000 2.735110 2.393658 2.392650 6.593095 4.919891 0.000000 5.662996 6.255608 5.287615 2.401840 2.401305 4.929106 0.000000 2.388705 2.993304 2.995379 5.270444 4.272285 1.431341 3.756327 0.000000 4.225903 5.046808 4.475382 3.015922 3.019164 3.752946 1.438018 2.442444 0.000000 3.688835 4.037787 3.279718 4.307796 2.997444 2.457986 2.471171 1.404847 1.415130 0.000000 1.392834 3.294186 4.041072 5.258885 5.289921 2.465232 4.275091 1.425217 2.837209 2.457495 0.000000 3.756757 5.209174 5.245067 3.000248 4.308823 4.249970 2.473373 2.818703 1.413990 2.446417 2.449761 0.000000 2.491105 4.460837 5.063897 4.265760 5.286223 3.752596 3.763042 2.446943 2.447860 2.825688 1.414591 1.408601 0.000000 3.010879 1.250843 3.553571 7.777529 5.729806 1.432061 6.024139 2.537750 4.836053 3.612817 3.188848 5.194292 4.519473 0.000000 3.755836 3.551522 1.252923 7.141834 5.415407 1.430109 5.539304 2.539210 4.545299 3.204334 3.595433 5.213185 4.829060 2.345084 0.000000 6.600302 7.569636 6.303770 1.253857 3.551173 6.182157 1.435034 4.942701 2.552290 3.755197 5.231211 3.064474 4.441987 7.338865 6.714271 0.000000 6.597652 6.581565 5.638549 3.551611 1.253618 5.355515 1.435160 4.440312 2.554748 3.059897 5.247187 3.759325 4.956267 6.337534 5.860548 2.338482 0.000000 4.132846 2.480891 3.545586 8.928063 6.635804 2.344948 7.142210 3.736558 6.042439 4.705222 4.483583 6.523663 5.866259 1.506796 2.335654 8.454528 7.335724 0.000000 4.476362 3.544610 2.482356 8.614374 6.477141 2.344990 6.909310 3.737796 5.909478 4.529397 4.660780 6.533004 6.009433 2.337162 1.506435 8.146819 7.099151 1.359846 0.000000 7.946545 8.570115 7.167762 2.472926 3.539540 7.199709 2.355055 6.084682 3.754465 4.763573 6.561385 4.472533 5.862598 8.323847 7.630879 1.505000 2.332625 9.361250 9.010252 0.000000 7.945329 8.082382 6.838466 3.539799 2.473041 6.804182 2.355206 5.855433 3.755517 4.465420 6.568854 4.770560 6.097392 7.831494 7.210846 2.332854 1.504944 8.796157 8.479883 1.358460 0.000000 1.466538 4.087210 5.778716 7.053331 7.679154 4.196376 6.549348 3.731540 5.138497 4.904197 2.448225 4.303412 2.895424 4.306226 5.189942 7.308090 7.614631 5.386092 5.824634 8.730679 8.881595 0.000000 4.545139 4.362019 3.042068 4.809344 2.443527 2.669839 2.711854 2.157911 2.185703 1.091272 3.439725 3.441549 3.916821 3.786667 3.070510 4.042373 2.800643 4.637378 4.317032 4.756477 4.205855 5.855709 0.000000 4.650191 6.199909 6.242566 2.451606 4.794056 5.341866 2.703311 3.910611 2.177409 3.437584 3.435272 1.091912 2.166856 6.261280 6.283397 2.802325 4.032857 7.609397 7.620561 4.208080 4.753303 4.954289 4.348899 0.000000 2.779354 5.072530 5.979404 4.708778 6.284782 4.644782 4.632408 3.445607 3.430585 3.918666 2.184386 2.161260 1.093121 5.264104 5.723401 5.102656 5.884308 6.605675 6.826070 6.555663 6.925729 2.590232 5.009855 2.477339 0.000000 4.860139 2.846799 4.587390 9.945797 7.478408 3.377868 8.118202 4.720161 7.019467 5.703892 5.358770 7.454340 6.735715 2.274942 3.406476 9.456360 8.254316 1.090138 2.217682 10.340967 9.724731 5.968071 5.624874 8.527994 7.406205 0.000000 5.436889 4.586554 2.847685 9.370525 7.194530 3.377516 7.701364 4.721468 6.787191 5.409363 5.653877 7.469939 6.984111 3.408119 2.274655 8.894921 7.827396 2.218475 1.090144 9.692390 9.141957 6.745096 5.085694 8.547148 7.796936 2.744038 0.000000 8.864321 9.629162 8.089081 2.830121 4.581099 8.230340 3.385882 7.091885 4.735466 5.797574 7.489755 5.304037 6.695965 9.381334 8.622956 2.271720 3.404010 10.414006 10.024726 1.089864 2.218424 9.572036 5.810602 4.883451 7.295339 11.405320 10.679173 0.000000 8.862021 8.733890 7.491672 4.581323 2.830430 7.519229 3.385990 6.690236 4.737018 5.296006 7.502849 5.805170 7.107103 8.480454 7.858721 3.404255 2.271603 9.364890 9.041309 2.218566 1.089848 9.848581 4.877033 5.807233 7.956484 10.250410 9.648572 2.748655 0.000000 2.129455 4.136325 6.491418 7.065449 7.637332 4.662088 6.543709 4.059273 5.182571 5.106709 2.753367 4.232688 2.890361 4.638609 5.835248 7.296721 7.577298 5.870526 6.463458 8.687764 8.826187 1.106183 6.091221 4.766309 2.424319 6.387055 7.450656 9.524000 9.777356 0.000000 2.132469 5.059708 5.997247 6.685971 7.977680 4.770818 6.550003 4.135452 5.200045 5.159834 2.790026 4.225733 2.878129 5.134233 5.623495 7.116127 7.747787 6.169157 6.416313 8.592470 8.904242 1.106893 6.158857 4.732214 2.354957 6.835145 7.276407 9.350033 9.922485 1.813479 0.000000 2.047387 4.234394 6.134935 8.113709 8.525928 4.583680 7.541325 4.433099 6.113198 5.720201 3.319434 5.367212 3.964898 4.450932 5.451605 8.349263 8.550788 5.309668 5.830703 9.759963 9.860841 1.099246 6.590769 6.049295 3.684232 5.739563 6.678932 10.618739 10.805382 1.804512 1.804787 0.000000 C15H10N2O5 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 0 288.1708999999998 AuxInfo=1/0/N:22,12,13,20,21,18,19,10,9,8,11,16,17,14,15,7,6,4,5,2,3,1/E:(4,5)(6,7)(12,13)(14,15)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:32OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s7;s8s9;s1s8;s9;s11s12;s2s6;s3s6;s4s7;s5s7;s14;s15s18;s16;s17s20;s1;s10;s12;s13;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4886714 0.1806888 0.1506340 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= 11628 NPrTT= 61218 LenC2= 10022 LenP2D= 32439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.81D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.44727646909 -1061.52833367187 -0.081057202788 -1061.78351961469 -0.255185942815 -1061.24831500731 0.535204607377 -1061.84463039206 -0.596315384750 -1061.88754083861 -0.042910446549 -1061.89031190986 -0.002771071243 -1061.89078409851 -0.000472188654 -1061.89083070468 -0.000046606168 -1061.89083540486 -0.000004700178 -1061.89097118555 -0.000135780699 -1061.89097008924 0.000001096317 -1061.89097174558 -0.000001656347 -1061.89097178957 -0.000000043990 -1061.89097190774 -0.000000118167 -1061.89097191387 -0.000000006132 -1061.89097191399 -0.000000000117 -1061.89097191404 -0.000000000045 -1061.89097191405 -0.000000000015 -1061.89097191 19 1.057119557803e+03 -5.873374721872e+03 2.058434776723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206024. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 5.66D+02 1.28D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 4.73D+02 5.06D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 3.93D+00 1.72D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 4.57D-03 5.94D-03. 88 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 1.12D-06 8.14D-05. 22 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 8.44D-11 8.73D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 1.26D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.306 -1.571 192.081 16.888 2.613 133.239 426.590 23.199 445.680 92.692 18.390 354.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2730.100S 2018-01-17T21:54:39.000+01:00 -18.80682 -18.78795 -18.78776 -18.77727 -18.77547 -14.07520 -14.06195 -10.04311 -10.04286 -10.03310 -10.03130 -9.98276 -9.96531 -9.96306 -9.96012 -9.95870 -9.95818 -9.94975 -9.94925 -9.92415 -9.92397 -9.92219 -1.00329 -0.99413 -0.98685 -0.98380 -0.97496 -0.90495 -0.89472 -0.80843 -0.77985 -0.75492 -0.69814 -0.69373 -0.65226 -0.63754 -0.62765 -0.60113 -0.58601 -0.56527 -0.55895 -0.54353 -0.50303 -0.48784 -0.46512 -0.46278 -0.45318 -0.44614 -0.43715 -0.42696 -0.42494 -0.42112 -0.41348 -0.40801 -0.40604 -0.39861 -0.38743 -0.38665 -0.38379 -0.37871 -0.37308 -0.36821 -0.35938 -0.35438 -0.34471 -0.31094 -0.29594 -0.28714 -0.27846 -0.26965 -0.26280 -0.25590 -0.24904 -0.23775 -0.23372 -0.22679 -0.20018 -0.14924 -0.13824 -0.05855 -0.05184 -0.00629 -0.00260 0.00086 0.00788 0.03011 0.06877 0.08381 0.08454 0.09402 0.10433 0.10913 0.11271 0.11437 0.11809 0.13224 0.13478 0.13675 0.14761 0.15188 0.15563 0.16206 0.16896 0.17220 0.17989 0.19482 0.20604 0.20935 0.21302 0.22682 0.23644 0.23828 0.24338 0.24893 0.25137 0.26756 0.27634 0.28117 0.28951 0.29319 0.29602 0.30235 0.30854 0.30960 0.31239 0.31748 0.32487 0.33415 0.34101 0.34299 0.35071 0.35434 0.36055 0.36183 0.36794 0.37422 0.38670 0.39076 0.39386 0.40496 0.40944 0.41239 0.42128 0.43374 0.43870 0.44329 0.44833 0.45221 0.45630 0.45745 0.47154 0.47447 0.49607 0.50151 0.50342 0.51371 0.53100 0.56265 0.58657 0.60671 0.61337 0.61999 0.62615 0.63245 0.63980 0.64949 0.67374 0.69255 0.69753 0.70540 0.71676 0.75161 0.75403 0.76561 0.77229 0.77409 0.78614 0.79784 0.82540 0.83202 0.84050 0.84146 0.85731 0.86724 0.88503 0.89103 0.90259 0.91841 0.92465 0.92985 0.95564 0.96837 0.98846 1.01778 1.03623 1.04262 1.04872 1.05265 1.06396 1.07672 1.09817 1.13596 1.14086 1.14954 1.16409 1.21655 1.29347 1.31398 1.32161 1.37737 1.40732 1.46583 1.50804 1.64747 1.65933 1.66423 1.70525 1.79726 22.23531 22.33264 22.36219 22.41731 22.42721 22.47433 22.48247 22.50561 22.54752 22.57891 22.64774 22.65491 22.66255 22.70918 22.77580 31.49252 31.52946 41.50994 41.51776 41.52305 41.53655 41.55475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N 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 -0.252614 -0.169040 -0.176108 -0.179555 -0.177928 -0.364887 -0.352725 0.426583 0.547386 -0.485862 0.197021 -0.390861 -0.330324 0.176441 0.143157 0.157573 0.154679 -0.248059 -0.245788 -0.255579 -0.252266 -0.532738 0.287625 0.270847 0.246046 0.273463 0.274118 0.278021 0.278280 0.230500 0.223833 0.248762 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 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.252614 -0.169040 -0.176108 -0.179555 -0.177928 -0.364887 -0.352725 0.426583 0.547386 -0.198237 0.197021 -0.120014 -0.084278 0.176441 0.143157 0.157573 0.154679 0.025404 0.028330 0.022442 0.026014 0.170356 0.00000 3.37185788e-02 4.23090177e-01 -5.95993936e-02 2.46305544e+02 -1.57147096e+00 1.92081397e+02 1.68876253e+01 2.61322621e+00 1.33238582e+02 -6.2635 -4.3248 -0.0008 -0.0007 -0.0004 3.8503 25.5034 29.2996 52.9481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4857 29.2943 52.9448 59.1057 80.0875 91.9240 112.4240 133.1148 138.0351 173.5444 202.5997 225.1500 231.4483 271.8322 282.7833 288.6980 293.0986 315.7617 365.0897 396.3268 424.9152 440.1985 462.0029 533.6446 545.1886 580.1394 588.2891 603.0687 613.0056 630.0586 637.5156 652.9864 683.5294 688.2516 702.0054 733.7490 734.0725 740.4961 797.0082 808.3314 824.0011 824.9680 887.6581 929.3125 936.9134 941.7466 942.2304 986.8828 990.2124 1001.6922 1015.3595 1054.4268 1061.6728 1095.3435 1104.2473 1113.6791 1143.6185 1152.9742 1180.9583 1212.5070 1245.8781 1281.1248 1286.0626 1286.9053 1337.0816 1367.0090 1388.4370 1436.6085 1449.6557 1468.2152 1470.9176 1507.6523 1585.8697 1588.7868 1591.0707 1621.1830 1623.9703 1632.1458 1674.7818 1683.4995 2969.2022 3062.0666 3133.8401 3166.2155 3191.8510 3197.2684 3203.3961 3207.2694 3232.1002 3235.6370 10.7161 8.8742 4.3614 5.7056 5.6505 4.7576 5.7548 6.6876 8.0687 3.6023 7.1828 7.1288 1.3307 5.6966 4.2399 4.3676 6.8771 8.1837 5.3210 5.7646 8.4218 8.8785 3.5417 4.2664 4.2473 4.3908 7.4412 3.5116 7.1844 2.6596 3.1507 5.1737 8.0408 7.3391 6.0975 7.0980 6.4580 3.6450 7.0534 1.5372 1.9821 2.0420 1.5914 8.1975 1.3834 1.3115 1.3132 8.4049 3.4664 4.7175 3.3234 1.3042 1.2974 5.0483 5.4014 1.2579 1.9696 1.5173 1.6466 2.7920 3.6797 1.4750 1.7120 1.7136 5.9914 4.4938 10.5892 1.2721 4.1404 1.0555 1.0669 2.9517 6.9768 8.2814 7.0004 11.4511 6.9032 11.0472 11.4944 11.5291 1.0326 1.1044 1.1001 1.0886 1.0954 1.0936 1.0894 1.0894 1.1106 1.1110 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