Gaussian 09 GINC-KIMIK2073 CBGUSER 000228792 EM64L-G09RevD.01 6-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 186.10389999999995 0 1 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23178.inp" -scrdir="/scratch/" chk=000228792.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228792 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 12 29 12 13 11 13 24 10 25 26 14 30 31 8 9 15 16 10 17 18 11 19 20 12 21 22 23 14 27 28 1.3767 0.9942 1.2052 1.2209 1.4828 1.3936 1.0123 1.4819 1.0184 1.0153 1.48 1.0194 1.0196 1.5332 1.5326 1.1086 1.1083 1.5427 1.1079 1.1096 1.5362 1.1088 1.1092 1.5281 1.1276 1.1198 1.1125 1.5314 1.115 1.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 13 10 10 25 14 14 30 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 5 5 5 8 8 12 4 4 4 9 9 22 1 1 2 3 3 4 6 6 6 13 13 27 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 29 13 24 24 25 26 26 30 31 31 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 12 21 12 21 21 9 22 23 22 23 23 2 10 10 4 14 14 13 27 28 27 28 28 112.9032 120.7905 116.4484 121.8959 111.6557 111.0394 108.1158 110.0547 110.0551 106.0258 111.2559 109.9052 109.843 109.9647 110.1529 105.5654 111.6139 109.7587 110.203 109.3523 110.2064 105.5238 112.6273 109.9595 110.3094 108.6782 109.7467 105.2446 115.1461 105.9833 107.7618 108.8362 110.0067 108.9013 112.1722 108.576 108.5353 109.5705 111.0338 106.7764 120.2497 109.2922 130.4291 121.6048 122.5698 115.7964 112.9849 108.4461 108.4302 110.367 110.2665 106.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 13 13 13 24 24 24 11 11 24 24 25 25 25 26 26 26 30 30 30 31 31 31 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 8 8 21 21 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 2 10 9 22 23 9 22 23 3 14 3 14 8 12 21 8 12 21 13 27 28 13 27 28 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 5 12 21 5 12 21 5 12 21 4 22 23 4 22 23 4 22 23 1 2 1 2 1 2 6 27 28 6 27 28 4.2384 -177.5223 -107.1767 14.0585 129.77 62.3719 -176.3929 -60.6814 -5.1277 176.7834 -174.099 7.8121 -57.3778 62.9842 179.4448 63.3644 -176.2736 -59.813 -58.6028 64.0809 178.853 57.8926 -179.4237 -64.6516 -177.1749 61.4219 -54.3768 60.786 -60.6172 -176.4159 -54.9403 -176.3435 67.8579 -178.8237 -57.4574 58.1813 -56.8191 64.5471 -179.8142 59.1212 -179.5126 -63.8739 -169.9531 71.2615 -47.9777 -48.3146 -167.0999 73.6609 67.2506 -51.5347 -170.7739 -75.8299 163.5083 45.804 162.0774 41.4156 -76.2887 47.4792 -73.1826 169.113 128.7141 -53.284 -106.9019 71.1 13.0251 -168.9731 -1.0695 -122.6763 120.4439 176.9992 55.3924 -61.4875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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= 7021 NPrTT= 35325 LenC2= 6184 LenP2D= 20177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.13D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00134 0.00237 0.00294 0.00332 0.00368 0.00499 0.00585 0.00613 0.00964 0.01736 0.02013 0.02505 0.03206 0.03364 0.03417 0.03523 0.03611 0.04030 0.04315 0.04570 0.04729 0.04767 0.04786 0.04948 0.05200 0.05382 0.06413 0.06629 0.08281 0.08496 0.08907 0.09646 0.10223 0.12069 0.12279 0.12594 0.12950 0.13562 0.15233 0.15935 0.15963 0.16041 0.16126 0.16411 0.17483 0.18637 0.21622 0.21912 0.22008 0.22228 0.22582 0.23113 0.24195 0.25036 0.25773 0.26178 0.28954 0.29020 0.29214 0.29806 0.30099 0.30987 0.31469 0.31810 0.32104 0.32279 0.32344 0.32648 0.32684 0.32774 0.32814 0.32895 0.32956 0.33739 0.34854 0.37357 0.44412 0.44511 0.44708 0.45101 0.45687 0.46512 0.48713 0.55238 0.83503 1.00203 RFO step: Lambda=-1.18769273D-07. 1 2 3 0.00250642 0.00000371 0.00000000 0.00000264 0.00000021 0.00000021 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 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 2.64406 1.88371 2.36418 2.39642 2.78693 2.61815 1.93073 2.77921 1.93677 1.93238 2.76603 1.94052 1.94058 2.91937 2.91952 2.09884 2.09231 2.96829 2.09677 2.09482 2.92375 2.09669 2.09226 2.88176 2.08975 2.08611 2.09291 2.94334 2.09368 2.09416 1.90209 2.13594 2.07086 2.07597 1.98279 1.99837 1.98825 1.95716 1.95878 1.90519 1.96020 1.90569 1.91370 1.91157 1.91381 1.85592 2.01380 1.90199 1.92865 1.85315 1.89716 1.86187 1.98524 1.91074 1.92229 1.88374 1.89469 1.86282 1.99318 1.86581 1.91880 1.91640 1.88502 1.88192 1.98231 1.85912 1.89586 1.91171 1.92101 1.89097 2.12988 1.96369 2.18936 2.14268 2.13502 2.00546 2.00444 1.90317 1.90325 1.89467 1.89661 1.85602 0.00888 3.12736 -1.67254 0.43338 2.46689 1.43778 -2.73949 -0.70598 -0.01152 3.13872 -3.12175 0.02849 -1.43590 0.68731 2.72553 0.88999 3.01320 -1.23176 -1.07046 1.05993 3.07974 1.08153 -3.07126 -1.05145 3.05343 0.97141 -1.06906 0.92954 -1.15248 3.09024 -1.09738 3.10378 1.06332 -3.11167 -1.00297 1.04015 -0.99114 1.11756 -3.12251 1.03920 -3.13528 -1.09216 -3.00460 1.18348 -0.86433 -0.89583 -2.99094 1.24444 1.10143 -0.99367 -3.04148 -1.11501 3.09214 1.01485 3.04441 0.96837 -1.10892 1.03154 -1.04450 -3.12179 2.54927 -0.61637 -1.56295 1.55459 0.48680 -2.67884 0.02588 -2.10910 2.16245 -3.12432 1.02388 -0.98776 0.00006 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00008 -0.00004 0.00001 -0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00035 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00010 -0.00005 0.00004 -0.00005 0.00006 -0.00018 -0.00017 0.00007 0.00009 0.00030 0.00015 0.00017 0.00043 -0.00040 -0.00006 -0.00008 -0.00004 0.00008 -0.00001 0.00004 0.00001 0.00012 -0.00001 0.00009 -0.00018 0.00003 -0.00009 0.00004 0.00003 0.00013 -0.00004 -0.00012 -0.00004 -0.00024 0.00062 0.00031 -0.00006 -0.00048 -0.00014 0.00012 0.00043 -0.00025 -0.00027 -0.00004 0.00004 -0.00006 -0.00004 0.00009 -0.00014 -0.00003 0.00018 0.00001 0.00016 -0.00023 0.00081 -0.00068 -0.00009 -0.00038 -0.00074 0.00292 0.00295 0.00308 0.00242 0.00245 0.00258 -0.00090 -0.00238 -0.00039 -0.00188 -0.00274 -0.00252 -0.00218 -0.00202 -0.00180 -0.00146 -0.00446 -0.00326 -0.00341 -0.00451 -0.00332 -0.00346 -0.00144 -0.00128 -0.00123 -0.00135 -0.00120 -0.00114 -0.00138 -0.00123 -0.00118 0.00026 0.00026 0.00030 0.00016 0.00016 0.00020 0.00019 0.00019 0.00023 0.00067 0.00008 0.00055 0.00061 0.00002 0.00049 0.00044 -0.00015 0.00031 0.00107 0.00064 0.00079 0.00103 0.00060 0.00075 0.00116 0.00074 0.00089 0.00387 0.00349 0.00393 0.00356 0.00325 0.00288 -0.01175 -0.01259 -0.01256 -0.01028 -0.01111 -0.01108 -0.00024 -0.00002 0.00004 -0.00005 0.00003 0.00004 -0.00002 0.00004 0.00002 0.00008 -0.00015 -0.00003 -0.00003 0.00027 -0.00012 0.00002 -0.00005 -0.00056 -0.00004 0.00005 0.00002 0.00005 0.00000 0.00011 -0.00001 -0.00012 0.00006 -0.00003 0.00004 0.00000 0.00033 0.00008 -0.00026 0.00022 -0.00038 -0.00047 -0.00023 -0.00014 0.00034 0.00015 0.00006 -0.00003 -0.00012 0.00011 -0.00014 0.00013 -0.00024 -0.00005 -0.00022 0.00025 0.00031 -0.00002 0.00010 0.00009 -0.00021 -0.00008 0.00011 -0.00001 0.00014 -0.00072 -0.00028 0.00036 0.00045 0.00005 0.00000 -0.00037 0.00017 0.00011 0.00012 -0.00005 0.00019 -0.00001 -0.00017 0.00008 0.00002 -0.00010 0.00005 -0.00002 0.00013 -0.00035 0.00038 -0.00021 0.00013 0.00033 -0.00139 -0.00149 -0.00166 0.00017 0.00006 -0.00011 0.00123 0.00165 -0.00032 0.00010 0.00071 0.00073 0.00024 -0.00051 -0.00049 -0.00098 0.00322 0.00279 0.00260 0.00358 0.00314 0.00295 0.00144 0.00132 0.00150 0.00129 0.00117 0.00135 0.00122 0.00109 0.00127 0.00054 0.00057 0.00048 0.00061 0.00064 0.00056 0.00075 0.00078 0.00070 0.00044 0.00102 0.00051 0.00040 0.00098 0.00047 0.00066 0.00124 0.00072 -0.00007 0.00031 0.00023 -0.00019 0.00019 0.00012 -0.00020 0.00018 0.00011 -0.00101 -0.00080 -0.00109 -0.00088 -0.00033 -0.00012 0.00681 0.00706 0.00730 0.00640 0.00665 0.00688 -0.00023 -0.00005 0.00002 -0.00009 0.00011 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00012 -0.00004 -0.00002 0.00020 -0.00007 0.00001 -0.00008 -0.00021 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00011 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00006 0.00014 -0.00009 -0.00019 0.00031 -0.00008 -0.00033 -0.00006 0.00029 -0.00005 0.00009 -0.00002 -0.00007 -0.00005 0.00010 -0.00010 0.00014 -0.00012 -0.00006 -0.00012 0.00007 0.00034 -0.00010 0.00014 0.00012 -0.00009 -0.00012 -0.00001 -0.00005 -0.00011 -0.00010 0.00003 0.00030 -0.00002 -0.00009 0.00012 0.00006 -0.00008 -0.00016 0.00007 -0.00002 0.00012 -0.00004 -0.00008 -0.00006 -0.00001 0.00008 0.00006 0.00015 -0.00010 0.00047 -0.00030 -0.00030 -0.00026 -0.00041 0.00154 0.00145 0.00142 0.00259 0.00250 0.00247 0.00033 -0.00073 -0.00071 -0.00178 -0.00202 -0.00179 -0.00194 -0.00253 -0.00229 -0.00244 -0.00124 -0.00048 -0.00081 -0.00094 -0.00018 -0.00051 0.00001 0.00004 0.00027 -0.00006 -0.00003 0.00020 -0.00017 -0.00013 0.00010 0.00080 0.00082 0.00079 0.00077 0.00079 0.00076 0.00094 0.00097 0.00093 0.00111 0.00110 0.00106 0.00102 0.00100 0.00096 0.00109 0.00108 0.00104 0.00099 0.00095 0.00102 0.00084 0.00079 0.00087 0.00096 0.00092 0.00099 0.00285 0.00269 0.00284 0.00268 0.00292 0.00276 -0.00494 -0.00553 -0.00526 -0.00388 -0.00447 -0.00420 2.64383 1.88366 2.36419 2.39633 2.78705 2.61816 1.93073 2.77920 1.93679 1.93242 2.76591 1.94048 1.94056 2.91957 2.91944 2.09884 2.09223 2.96808 2.09676 2.09483 2.92375 2.09674 2.09226 2.88187 2.08979 2.08609 2.09292 2.94334 2.09366 2.09422 1.90223 2.13585 2.07067 2.07628 1.98271 1.99804 1.98819 1.95746 1.95872 1.90528 1.96018 1.90562 1.91365 1.91167 1.91371 1.85607 2.01367 1.90193 1.92852 1.85322 1.89750 1.86177 1.98538 1.91086 1.92221 1.88362 1.89467 1.86277 1.99307 1.86570 1.91882 1.91669 1.88500 1.88183 1.98243 1.85918 1.89577 1.91155 1.92108 1.89095 2.13000 1.96364 2.18928 2.14262 2.13500 2.00554 2.00450 1.90332 1.90315 1.89513 1.89631 1.85572 0.00863 3.12695 -1.67100 0.43483 2.46831 1.44037 -2.73698 -0.70351 -0.01119 3.13799 -3.12246 0.02672 -1.43792 0.68552 2.72359 0.88747 3.01091 -1.23420 -1.07170 1.05945 3.07893 1.08060 -3.07144 -1.05196 3.05344 0.97145 -1.06879 0.92948 -1.15251 3.09044 -1.09755 3.10364 1.06341 -3.11087 -1.00214 1.04093 -0.99037 1.11836 -3.12175 1.04015 -3.13431 -1.09123 -3.00348 1.18458 -0.86327 -0.89482 -2.98993 1.24540 1.10253 -0.99259 -3.04044 -1.11402 3.09309 1.01587 3.04524 0.96916 -1.10805 1.03250 -1.04358 -3.12080 2.55213 -0.61368 -1.56011 1.55727 0.48972 -2.67608 0.02094 -2.11463 2.15719 -3.12820 1.01941 -0.99195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.009617 0.002507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.985893e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 12 29 12 13 11 13 24 10 25 26 14 30 31 8 9 15 16 10 17 18 11 19 20 12 21 22 23 14 27 28 1.3992 0.9968 1.2511 1.2681 1.4748 1.3855 1.0217 1.4707 1.0249 1.0226 1.4637 1.0269 1.0269 1.5449 1.5449 1.1107 1.1072 1.5708 1.1096 1.1085 1.5472 1.1095 1.1072 1.525 1.1058 1.1039 1.1075 1.5575 1.1079 1.1082 -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 = 0.0001|-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 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 12 11 11 13 10 10 25 14 14 30 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 5 5 5 8 8 12 4 4 4 9 9 22 1 1 2 3 3 4 6 6 6 13 13 27 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 29 13 24 24 25 26 26 30 31 31 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 12 21 12 21 21 9 22 23 22 23 23 2 10 10 4 14 14 13 27 28 27 28 28 108.9816 122.3804 118.6514 118.9444 113.6054 114.4979 113.9181 112.1373 112.2298 109.1591 112.3113 109.1881 109.6469 109.525 109.6534 106.3365 115.382 108.976 110.5034 106.1776 108.6993 106.6774 113.7459 109.4772 110.1393 107.9306 108.5575 106.7317 114.2006 106.9029 109.939 109.8015 108.0038 107.8258 113.578 106.5195 108.6246 109.5328 110.0658 108.3446 122.0331 112.5111 125.4411 122.7665 122.3274 114.9042 114.8461 109.0438 109.048 108.5565 108.668 106.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 13 13 13 24 24 24 11 11 24 24 25 25 25 26 26 26 30 30 30 31 31 31 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 5 5 8 8 21 21 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 12 12 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 2 10 9 22 23 9 22 23 3 14 3 14 8 12 21 8 12 21 13 27 28 13 27 28 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 5 12 21 5 12 21 5 12 21 4 22 23 4 22 23 4 22 23 1 2 1 2 1 2 6 27 28 6 27 0.5089 179.1846 -95.8294 24.8308 141.3422 82.3786 -156.9612 -40.4497 -0.6601 179.8356 -178.8631 1.6326 -82.2709 39.3801 156.1614 50.9929 172.6439 -70.5749 -61.3328 60.7294 176.4563 61.9673 -175.9705 -60.2436 174.9488 55.6574 -61.2524 53.2589 -66.0325 177.0576 -62.8753 177.8334 60.9235 -178.2858 -57.4658 59.5961 -56.7883 64.0317 -178.9064 59.5419 -179.638 -62.5762 -172.1508 67.8084 -49.5225 -51.3274 -171.3681 71.301 63.1075 -56.9333 -174.2641 -63.8855 177.1665 58.1465 174.4316 55.4836 -63.5365 59.1027 -59.8453 -178.8654 146.0627 -35.3154 -89.5505 89.0715 27.8915 -153.4865 1.4831 -120.8427 123.8991 -179.0103 58.664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10389999999995 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240389 0.000000 7.525818 7.658140 0.000000 5.391716 5.917126 2.283843 0.000000 3.427825 2.948608 8.658953 6.946730 0.000000 8.260581 8.308823 2.786682 3.771027 10.082357 0.000000 3.366825 3.854913 5.004594 3.185516 3.884480 6.710743 0.000000 3.328460 3.160546 6.150614 4.552863 2.553222 7.813104 1.533226 0.000000 4.797923 4.971273 3.779409 2.505625 5.079647 5.881278 1.532586 2.530487 0.000000 2.370697 2.485165 7.412157 5.564566 1.481908 8.803533 2.544268 1.542718 3.905062 0.000000 5.486528 6.032538 2.804152 1.482815 6.404414 5.012286 2.553533 3.909437 1.536245 5.097525 0.000000 1.376666 1.205189 7.437179 5.511587 2.403765 8.348138 3.092451 2.497433 4.434583 1.528063 5.454838 0.000000 6.559231 6.822790 1.220854 1.393623 8.069140 2.511093 4.417528 5.647923 3.488433 6.747052 2.501318 6.599096 0.000000 6.839662 7.062898 2.418414 2.478910 8.785645 1.479954 5.380133 6.548803 4.726128 7.455857 3.870178 7.000946 1.531430 0.000000 3.528109 4.521166 5.502440 3.588935 4.125623 7.304896 1.108566 2.176479 2.176680 2.798076 2.782066 3.547034 4.928264 5.937679 0.000000 2.729918 3.391336 4.939038 2.888458 4.190515 6.209219 1.108303 2.175485 2.178889 2.750463 2.802905 2.715698 4.120411 4.806511 1.765398 0.000000 4.281045 4.115226 6.523963 5.132733 2.734294 8.468300 2.174080 1.107870 2.787583 2.177173 4.208450 3.450597 6.197770 7.262608 2.515784 3.091902 0.000000 3.743165 2.896091 6.003994 4.651462 2.887046 7.511419 2.181074 1.109611 2.739131 2.189462 4.191008 2.674984 5.543072 6.350815 3.098264 2.570803 1.765398 0.000000 5.522297 5.624146 4.313319 3.426450 5.185142 6.688825 2.176757 2.758885 1.108759 4.211509 2.163419 5.042623 4.285984 5.642995 2.545694 3.097515 2.554750 3.037851 0.000000 5.058037 4.776419 3.552578 2.672369 5.250405 5.460828 2.181545 2.770255 1.109178 4.191753 2.177554 4.508430 3.312952 4.427552 3.099579 2.549256 3.134586 2.513206 1.762485 0.000000 2.374724 3.325075 7.689163 5.700977 2.118275 9.150488 2.710870 2.200414 4.174898 1.127614 5.155662 2.173206 6.995799 7.743173 2.500256 2.941468 2.619550 3.119207 4.440677 4.712226 0.000000 6.576380 6.981131 2.355028 2.123827 7.228170 4.965216 3.497386 4.696059 2.183234 6.009845 1.119810 6.457548 2.571390 4.090601 3.714016 3.869326 4.813724 4.885001 2.385581 2.606140 6.103427 0.000000 5.444792 6.370081 3.630252 2.117821 6.507107 5.717019 2.721747 4.171834 2.196477 5.161350 1.112490 5.615403 3.265457 4.517707 2.490259 2.998209 4.410463 4.704813 2.628949 3.103943 4.974163 1.791861 0.000000 4.595379 5.287631 3.192764 1.012297 6.556218 4.101155 2.996022 4.355947 2.822575 5.127055 2.135555 4.873355 2.111340 2.650555 3.385447 2.377130 5.101997 4.500383 3.865807 3.014767 5.228975 3.019020 2.495933 0.000000 3.893782 2.765439 8.688399 7.137202 1.018361 10.026312 4.233952 2.781618 5.254099 2.084928 6.666109 2.642365 8.139582 8.807373 4.695886 4.501195 2.990502 2.709649 5.367631 5.213114 2.988177 7.434051 6.927663 6.785583 0.000000 4.229149 3.931923 8.944080 7.312523 1.015294 10.594621 4.152582 2.814501 5.232393 2.075376 6.577871 3.312722 8.456046 9.310052 4.246334 4.678408 2.584192 3.282863 5.127403 5.503339 2.413637 7.314146 6.617527 7.023804 1.646470 0.000000 6.807122 7.343175 3.154683 2.749133 9.089876 2.116095 5.653987 6.934956 5.195671 7.693273 4.183873 7.184236 2.185677 1.115036 6.049857 4.984075 7.689481 6.878053 6.148079 5.092990 7.843931 4.521009 4.581249 2.685713 9.212707 9.631251 0.000000 6.258168 6.268147 3.142009 2.790368 8.245790 2.115720 5.173559 6.173688 4.711193 6.976137 4.183034 6.352637 2.184220 1.114809 5.863235 4.476968 6.989467 5.859698 5.706331 4.263070 7.371089 4.581636 4.898723 2.681199 8.191786 8.857484 1.781827 0.000000 0.994212 2.375131 7.807973 5.700650 4.203199 8.203564 4.125330 4.161013 5.452650 3.271685 6.028498 1.987207 6.760586 6.817652 4.366960 3.312521 5.170558 4.406817 6.274312 5.599682 3.361180 7.125256 6.038423 4.815076 4.538361 5.079031 6.726491 6.144517 0.000000 8.874160 9.069063 2.719409 4.012713 10.666901 1.019443 7.112952 8.308424 6.184511 9.353465 5.127897 9.009884 2.718634 2.065010 7.601043 6.697755 8.885614 8.092188 6.904456 5.883263 9.620891 4.922269 5.737410 4.477577 10.667273 11.115111 2.431672 2.970172 8.875438 0.000000 8.497163 8.299244 2.698878 4.035637 10.018640 1.019559 6.767724 7.737355 5.814757 8.822873 5.122796 8.419247 2.713444 2.065101 7.463368 6.360419 8.336820 7.320429 6.543519 5.241209 9.271226 4.967343 5.968382 4.473850 9.875017 10.508060 2.970677 2.435115 8.482291 1.628695 0.000000 1.1905202 0.2278625 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85940 0.95238 0.87490 1.24530 1.09029 1.12697 0.50067 0.30570 0.33205 1.13245 0.85922 0.97567 0.82244 1.04027 1.18033 1.19170 0.36653 0.29713 0.33225 1.13243 0.85928 0.96971 0.83204 1.17079 1.18821 1.05670 0.37128 0.32772 0.33462 1.15918 0.83118 0.82384 0.70232 1.02044 0.96778 1.12012 0.21077 0.15311 0.37465 1.15937 0.83102 0.84106 0.79139 1.03320 1.01308 1.02037 0.35378 0.24063 0.26687 1.15941 0.83103 0.84914 0.75357 0.91793 1.19333 0.94507 0.18090 0.51531 0.16035 1.17427 0.81423 0.72387 0.61155 0.86692 0.91406 0.88768 0.04848 0.18402 0.14385 1.17430 0.81414 0.72499 0.63138 0.86387 0.90974 0.88946 0.06663 0.20132 0.15254 1.17429 0.81420 0.72482 0.61289 0.86195 0.91713 0.88618 0.03222 0.19642 0.14260 1.17436 0.81409 0.73101 0.59875 0.82059 0.85363 0.91966 0.02339 0.11121 0.15009 1.17431 0.81426 0.72807 0.65029 0.90665 0.79033 0.93217 0.11584 0.09956 0.18710 1.17463 0.81382 0.81411 0.22059 0.71782 0.93990 0.79203 0.17693 0.11065 0.07666 1.17454 0.81416 0.79600 0.22014 0.81660 0.91409 0.76822 0.11318 0.06630 0.12075 1.17429 0.81425 0.72813 0.65345 0.84415 0.88595 0.91702 0.15233 0.14374 0.21729 0.51347 0.28337 0.51626 0.28034 0.51259 0.27459 0.51065 0.26618 0.51265 0.28684 0.51075 0.26727 0.50426 0.24812 0.50149 0.24175 0.51255 0.27904 0.50210 0.20343 0.50495 0.22012 0.50938 0.22397 0.50733 0.25526 0.50782 0.25911 0.47293 0.15466 0.50699 0.21789 0.50677 0.21712 2.0214 -1.8519 -1.6990 3.2252 -111.0729 -85.0261 -82.5312 -6.7260 6.2840 -5.1844 -18.1962 7.8506 10.3456 -6.7260 6.2840 -5.1844 5.9397 -10.3915 25.4336 51.7318 -54.1134 6.7144 -2.6074 13.6357 -15.4619 -21.6936 -5933.4099 -945.3979 -337.6757 112.9597 303.7654 227.4336 -33.8943 133.5629 21.7283 -1202.1233 -885.5112 -183.4120 -45.8334 16.6676 23.9968 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 0 186.10389999999995 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319437 0.000000 7.115347 7.691303 0.000000 5.228968 6.343668 2.330119 0.000000 3.586120 2.801806 8.381589 6.980930 0.000000 7.657732 8.276956 2.862412 3.778439 9.768074 0.000000 3.246156 4.094932 4.785068 3.123673 3.936887 6.431713 0.000000 3.247661 3.304035 5.894169 4.550171 2.554245 7.542860 1.544862 0.000000 4.724920 5.353859 3.660885 2.528666 5.111086 5.837769 1.544941 2.566247 0.000000 2.432493 2.470478 7.223300 5.633995 1.470694 8.540341 2.633284 1.570752 3.995488 0.000000 5.416952 6.448639 2.867234 1.474782 6.472548 5.050074 2.589533 3.959990 1.547183 5.219333 0.000000 1.399175 1.251068 7.257030 5.648242 2.406786 8.061665 3.170807 2.532918 4.592821 1.524963 5.631391 0.000000 6.188323 7.017788 1.268129 1.385467 7.911262 2.546428 4.218312 5.479687 3.428929 6.637463 2.506590 6.520470 0.000000 6.414215 7.291303 2.479228 2.482516 8.657088 1.463719 5.185502 6.412782 4.732606 7.350967 3.883475 6.920945 1.557547 0.000000 3.306850 4.620499 5.397151 3.461273 4.166490 7.028653 1.110657 2.178998 2.183431 2.829527 2.815094 3.505201 4.741309 5.682674 0.000000 2.678936 3.699112 4.590502 2.804696 4.298506 5.765101 1.107202 2.182360 2.182514 2.908990 2.837100 2.872603 3.813062 4.494585 1.775175 0.000000 4.204912 4.210463 6.307214 5.099211 2.704209 8.260268 2.175431 1.109563 2.768156 2.160917 4.213634 3.458418 6.048801 7.150149 2.542274 3.092553 0.000000 3.664875 3.093016 5.703725 4.724551 2.832632 7.261369 2.194337 1.108533 2.835861 2.193761 4.286823 2.735725 5.407545 6.286990 3.104098 2.535345 1.779311 0.000000 5.410687 5.941966 4.343640 3.453321 5.166261 6.772559 2.181968 2.790284 1.109522 4.243035 2.163745 5.144593 4.319327 5.721820 2.541111 3.097480 2.530315 3.161892 0.000000 5.059599 5.275641 3.261897 2.769303 5.298651 5.426332 2.188735 2.816513 1.107177 4.316979 2.170245 4.752451 3.246513 4.519445 3.103214 2.540197 3.108461 2.634330 1.778817 0.000000 2.475828 3.281796 7.553217 5.731892 2.120162 8.900902 2.788862 2.182640 4.215100 1.105849 5.249716 2.140303 6.886034 7.610252 2.531152 3.141438 2.541446 3.090266 4.387790 4.782152 0.000000 6.478094 7.352455 2.455143 2.078334 7.281050 5.036274 3.530526 4.742975 2.180488 6.121120 1.103923 6.601918 2.577905 4.099558 3.808214 3.847700 4.846564 4.949576 2.459684 2.496742 6.204061 0.000000 5.475584 6.812185 3.798235 2.108285 6.627759 5.795887 2.833397 4.259561 2.190024 5.336613 1.107522 5.844980 3.315961 4.534266 2.605302 3.177785 4.421526 4.826310 2.522910 3.092501 5.134280 1.792998 0.000000 4.625098 6.011413 3.229334 1.021699 6.841043 4.032709 3.122250 4.587643 3.025239 5.420242 2.159582 5.265687 2.081708 2.588507 3.292700 2.564244 5.262785 4.867492 3.996026 3.399085 5.420340 2.976960 2.418280 0.000000 3.860305 2.410870 8.535047 7.309603 1.024894 9.774262 4.418890 2.991377 5.517508 2.102500 6.919817 2.509142 8.102922 8.764871 4.842863 4.633162 3.278825 2.887552 5.660302 5.508712 2.974591 7.694925 7.210827 7.195085 0.000000 4.445996 3.781948 8.610732 7.298914 1.022572 10.248934 4.200029 2.772157 5.183650 2.110877 6.596243 3.339841 8.250216 9.142131 4.367369 4.781783 2.492521 3.112421 5.018531 5.410043 2.542507 7.312835 6.714222 7.261318 1.716353 0.000000 6.665273 7.840145 3.178784 2.743596 9.165781 2.104343 5.590045 6.942216 5.224399 7.787182 4.156166 7.358001 2.179860 1.107925 5.890677 4.898718 7.667539 6.967563 6.181727 5.219020 7.901972 4.417020 4.561914 2.604731 9.360347 9.658412 0.000000 5.610717 6.414811 3.196186 2.730762 8.030416 2.104588 4.861285 5.970051 4.710125 6.744924 4.145455 6.134141 2.181507 1.108181 5.415118 4.002676 6.828376 5.799204 5.782619 4.467394 7.058191 4.587980 4.795365 2.563005 8.073944 8.609797 1.773833 0.000000 0.996816 2.389912 7.376665 5.575561 4.303959 7.548177 4.011317 4.062381 5.399073 3.294260 5.989727 1.964343 6.391711 6.382839 4.167415 3.251607 5.079335 4.293275 6.185376 5.615538 3.444670 7.038403 6.117868 4.901730 4.394860 5.235466 6.627612 5.469468 0.000000 8.455254 9.143531 2.836703 4.097253 10.464767 1.026881 6.961622 8.136221 6.193396 9.224871 5.243896 8.862046 2.808595 2.080805 7.502585 6.404651 8.763021 7.896523 7.033556 5.822484 9.540274 5.039165 5.944522 4.476364 10.519733 10.878998 2.433350 2.980837 8.412093 0.000000 7.700026 8.028399 2.862088 4.093012 9.547211 1.026910 6.428614 7.376467 5.796380 8.417613 5.240887 7.936191 2.814571 2.081907 7.160014 5.790269 8.086245 6.952565 6.711332 5.204950 8.896927 5.187217 6.119783 4.455853 9.463560 10.017609 2.981134 2.431825 7.585794 1.673677 0.000000 1.0818042 0.2370034 0.2115544 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= 169 169 169 169 169 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 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= 7021 NPrTT= 35325 LenC2= 6202 LenP2D= 20227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.14D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -703.702773727618 -703.630280179743 0.072493547875 -703.959898496684 -0.329618316940 -703.909016600711 0.050881895973 -704.052140088467 -0.143123487755 -704.093489608707 -0.041349520240 -704.093558328013 -0.000068719306 -704.093845959866 -0.000287631853 -704.093856113020 -0.000010153154 -704.093822168652 0.000033944368 -704.093822066548 0.000000102104 -704.093822337380 -0.000000270832 -704.093822335800 0.000000001580 -704.093822348968 -0.000000013168 -704.093822349615 -0.000000000648 -704.093822349637 -0.000000000022 -704.093822349642 -0.000000000005 -704.093822350 17 7.013003678695e+02 -3.445525430678e+03 1.140458300884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95278762e-01 -7.28588572e-01 -6.68446039e-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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004971563 -0.000494182 -0.030227517 0.008075813 0.038232537 0.059235450 -0.036200001 -0.042548818 0.038220132 -0.001300637 -0.012724519 0.006218479 -0.002281732 0.000138254 -0.001701071 0.007762576 0.002914429 -0.005464431 -0.002000452 -0.000307627 0.001967315 -0.001458317 -0.001533160 0.000782121 -0.001210502 -0.004130464 0.001591951 0.011368064 -0.002625770 -0.002326481 -0.010658215 -0.004838044 0.000547206 -0.004885684 -0.036804997 -0.045640319 0.037966636 0.030863267 -0.038376525 -0.005362108 0.016424036 -0.001291587 0.000297363 -0.001077620 0.000125736 0.000028753 0.000974364 0.000741162 0.001148423 -0.001177811 -0.002279652 0.001077487 0.001793915 -0.000996819 0.001506967 -0.000940242 -0.001926908 -0.001445237 0.000513002 -0.001716988 -0.002062135 0.007441453 0.013321968 0.003248252 0.010740915 -0.004646981 0.001776064 0.000370730 0.002650863 0.000540846 0.008182277 -0.004364288 0.000724310 0.009006525 0.007852534 0.005067081 -0.011493505 -0.003596096 0.001401760 -0.002341840 0.004434405 -0.002235383 -0.003557924 -0.001605648 0.000102876 0.001062799 0.004196475 -0.007842552 -0.003424507 -0.005704685 0.001821249 0.001362526 0.009980197 0.059235450 0.014630422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.107689629110 -704.107897022130 -0.000207393020 -704.107896910299 0.000000111831 -704.107926772943 -0.000029862643 -704.107922088163 0.000004684780 -704.107927144386 -0.000005056223 -704.107927355410 -0.000000211025 -704.107927371810 -0.000000016399 -704.107927372188 -0.000000000378 -704.107927372402 -0.000000000214 -704.107927372433 -0.000000000031 -704.107927372 11 7.007921133076e+02 -3.438108980253e+03 1.137146343668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 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 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 -18.824224 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0.472560 0.483087 0.488251 0.497480 0.506455 0.513667 0.543345 0.552221 0.574863 0.589290 0.595838 0.623805 0.635742 0.641363 0.660433 0.672790 0.712141 0.735163 0.755981 0.796730 0.804545 0.811973 0.824368 0.827674 0.835987 0.871050 0.888279 0.918289 0.926192 0.945473 0.962597 0.975061 0.978543 0.998262 1.003852 1.010360 1.014034 1.039177 1.055999 1.070301 1.105797 1.119454 1.141373 1.145515 1.217572 1.246383 1.259994 1.291346 1.368652 1.405418 1.458723 1.487270 1.617315 1.681002 1.706841 22.381136 22.406254 22.498102 22.574337 22.593727 22.615080 22.651256 22.670414 31.454245 31.480883 31.483950 41.446170 41.523867 41.552249 29.115960 29.117130 29.117981 22.046159 22.049080 22.049838 15.956972 15.958363 15.958859 15.958880 15.958002 15.957357 15.958070 15.957659 2.510221 2.848280 2.451029 2.092263 1.765050 1.828977 1.431000 1.570698 1.635036 1.621230 1.616076 1.586996 1.638883 1.456821 1.233395 1.292819 1.123196 1.202929 2.057944 1.599609 1.465424 1.351634 1.443604 1.486784 1.525291 1.471518 1.372359 1.600529 2.034279 1.729064 1.432398 1.304869 1.418581 1.581978 1.139312 2.195061 2.388864 1.978157 2.301065 1.696971 1.755551 2.328127 2.102728 1.563160 1.282372 1.242214 1.217218 1.133572 1.256313 1.222180 1.583893 1.431415 1.591846 1.386579 1.217137 1.650015 1.399999 1.186350 1.424076 1.355335 1.240023 1.225274 1.453632 1.431781 1.511868 1.618765 1.486267 1.502805 1.518173 1.703977 1.391652 2.080498 1.794177 1.418946 1.521949 1.694807 1.581165 1.470116 1.486537 2.098846 1.953117 2.090230 1.579666 2.345476 1.993086 1.605078 2.079231 2.195987 2.531973 2.029986 2.652201 1.887229 2.022188 2.775466 1.852901 2.459278 3.094178 2.028598 1.983404 2.387675 2.645036 2.208403 2.031827 2.156433 2.017049 2.167619 2.573771 2.210723 2.388169 2.786011 2.526514 2.627214 2.717386 2.579583 2.779866 2.979463 3.015252 2.820880 2.945548 2.848318 2.819913 3.272215 2.803623 2.773404 2.912854 2.869922 2.896840 2.938175 2.864696 2.866463 2.588606 2.626170 2.804760 2.777997 2.702165 2.893288 2.795253 2.920864 2.877884 3.251556 3.188653 3.414628 3.395289 4.595821 5.035682 5.165046 57.407371 57.408376 57.412375 57.406403 57.386836 57.393109 57.386072 57.374474 80.073347 80.074432 80.072867 105.854223 105.841739 105.845785 7.007921133076D+02 PT2363.700S Sat Jan 6 09:51:09 2018 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 N N C C C C C C C C H H H H H H H H H H H H H H H H H -0.419993 -0.197988 -0.242780 -0.363391 -0.550754 -0.506035 -0.368929 -0.428370 -0.362698 -0.196771 -0.398596 0.162859 0.196021 -0.530588 0.203168 0.203401 0.212820 0.223170 0.200506 0.221984 0.247621 0.256763 0.208415 0.294471 0.274926 0.266654 0.237408 0.233074 0.372403 0.275116 0.276111 0.00000 -13.97347 -10.04686 -9.99478 -9.95588 -9.93655 -9.93513 -9.90999 -9.90395 -9.90200 -1.02950 -0.94895 -0.94398 -0.84409 -0.81766 -0.80215 -0.73196 -0.68961 -0.65231 -0.62232 -0.58546 -0.54944 -0.53665 -0.52088 -0.48660 -0.46429 -0.45290 -0.43633 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1.40542 1.45872 1.48727 1.61732 1.68100 1.70684 22.38114 22.40625 22.49810 22.57434 22.59373 22.61508 22.65126 22.67041 31.45425 31.48088 31.48395 41.44617 41.52387 41.55225 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 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 -18.82422 -18.77867 -18.73241 -14.02803 -13.97982 -13.97347 -10.04686 -9.99478 -9.95588 -9.93655 -9.93513 -9.90999 -9.90395 -9.90200 -1.02950 -0.94895 -0.94398 -0.84409 -0.81766 -0.80215 -0.73196 -0.68961 -0.65231 -0.62232 -0.58546 -0.54944 -0.53665 -0.52088 -0.48660 -0.46429 -0.45290 -0.43633 -0.42994 -0.42409 -0.40517 -0.40305 -0.39642 -0.38831 -0.38202 -0.37047 -0.36318 -0.35005 -0.34285 -0.33567 -0.32717 -0.31691 -0.30289 -0.30110 -0.29660 -0.28423 -0.24594 -0.21810 -0.20597 -0.18388 -0.18040 -0.06234 -0.02057 0.02587 0.04099 0.06027 0.06524 0.08805 0.09502 0.10341 0.11096 0.12201 0.12549 0.13300 0.13714 0.14386 0.14552 0.14567 0.15721 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85934 0.95583 0.88898 1.22250 1.07506 1.14393 0.46993 0.28873 0.37737 1.13254 0.85915 0.97759 0.85073 1.05946 1.19335 1.12182 0.37682 0.33190 0.33208 1.13252 0.85921 0.97266 0.85548 1.13887 1.19396 1.04448 0.39844 0.37871 0.30168 1.15917 0.83119 0.82394 0.69711 1.06538 0.98948 1.05439 0.29707 0.17101 0.26326 1.15925 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0.51122 0.25928 0.47251 0.15051 0.50085 0.21770 0.50113 0.21908 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 N N C C C C C C C C H H H H H H H H H H H H H H H H H -0.414061 -0.235441 -0.276007 -0.352004 -0.594868 -0.520334 -0.365749 -0.406192 -0.354168 -0.156471 -0.404772 0.168974 0.196611 -0.515200 0.188507 0.214058 0.199938 0.220436 0.198196 0.228454 0.240275 0.258111 0.209846 0.300808 0.299881 0.268069 0.235385 0.229506 0.376975 0.281456 0.279782 0.00000 4.23798352e-01 -5.82940516e-01 -9.66865082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0772 -1.4817 -2.4575 3.0652 -108.4633 -84.3094 -83.2636 -6.3601 8.0537 -2.6626 -16.4512 7.7027 8.7485 -6.3601 8.0537 -2.6626 -32.5079 -10.9832 15.2947 38.1458 -42.7000 2.9678 -3.8166 13.7907 -12.0246 -27.6904 -5558.6993 -1024.3154 -352.7637 36.2402 243.8598 187.0727 -34.2375 107.9548 25.3439 -1172.7524 -864.0219 -203.4334 -15.5872 -5.6276 -5.8607 0 -704.1079274 8.07E-9 2.714E-5 -12.2310567,5.7267585,6.5042982,-4.7285467,5.9877121,-1.9795683 C01 [X(C8H17N3O3)] 0.4237984 -0.5829405 -0.9668651 @ -0.000016458 0.000005572 -0.000059644 -0.000005832 -0.000014540 -0.000026265 -0.000017728 -0.000009936 -0.000025773 0.000034363 -0.000036959 -0.000007009 -0.000054941 -0.000002700 -0.000004380 0.000000422 0.000023789 0.000008918 0.000026129 -0.000020889 0.000034885 -0.000111470 0.000004319 -0.000023257 -0.000011845 -0.000002905 0.000006022 0.000114509 0.000019908 -0.000011207 -0.000005768 -0.000000040 -0.000002470 0.000003268 -0.000013191 0.000102418 -0.000030791 0.000000780 0.000039537 0.000068510 0.000034741 -0.000029091 -0.000000901 0.000005737 -0.000002793 -0.000005227 -0.000001211 -0.000012043 0.000007290 -0.000004509 0.000000695 0.000017138 0.000019000 0.000006649 -0.000003854 0.000006956 0.000004935 0.000004781 0.000008956 0.000008459 -0.000001392 -0.000009207 0.000013818 -0.000004716 0.000007384 -0.000001535 -0.000000937 -0.000000883 0.000002728 0.000010115 0.000018948 0.000018752 0.000003711 0.000007660 -0.000002065 0.000020160 -0.000000341 -0.000003975 -0.000026333 -0.000039183 0.000000222 -0.000011949 -0.000007097 -0.000019948 0.000003560 0.000005009 -0.000010968 0.000000821 -0.000026631 -0.000010955 -0.000004635 0.000021461 0.000005343 186.10389999999995 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228792 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H17N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23987.inp" -scrdir="/scratch/" chk=000228792-Freq.chk nprocshared=4 mem=3GB #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 000228792 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000173 0.000041 0.105508 0.030826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.0626300340 174 404 174 55 55 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 0 186.10389999999995 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319437 0.000000 7.115347 7.691302 0.000000 5.228968 6.343668 2.330118 0.000000 3.586120 2.801806 8.381589 6.980930 0.000000 7.657731 8.276956 2.862411 3.778438 9.768075 0.000000 3.246155 4.094931 4.785068 3.123673 3.936887 6.431713 0.000000 3.247661 3.304035 5.894169 4.550171 2.554245 7.542861 1.544861 0.000000 4.724920 5.353858 3.660885 2.528666 5.111086 5.837769 1.544941 2.566247 0.000000 2.432493 2.470478 7.223300 5.633995 1.470694 8.540341 2.633284 1.570752 3.995488 0.000000 5.416952 6.448638 2.867234 1.474783 6.472548 5.050074 2.589533 3.959989 1.547183 5.219333 0.000000 1.399175 1.251068 7.257030 5.648242 2.406786 8.061665 3.170807 2.532919 4.592821 1.524963 5.631391 0.000000 6.188323 7.017787 1.268129 1.385467 7.911262 2.546427 4.218313 5.479688 3.428930 6.637463 2.506591 6.520470 0.000000 6.414214 7.291302 2.479227 2.482515 8.657088 1.463719 5.185502 6.412782 4.732606 7.350966 3.883475 6.920945 1.557546 0.000000 3.306850 4.620499 5.397151 3.461274 4.166490 7.028653 1.110657 2.178997 2.183431 2.829527 2.815094 3.505201 4.741310 5.682674 0.000000 2.678936 3.699112 4.590501 2.804696 4.298506 5.765101 1.107202 2.182359 2.182513 2.908990 2.837100 2.872603 3.813062 4.494584 1.775174 0.000000 4.204912 4.210463 6.307214 5.099212 2.704209 8.260268 2.175431 1.109563 2.768156 2.160917 4.213634 3.458419 6.048801 7.150149 2.542273 3.092553 0.000000 3.664874 3.093015 5.703725 4.724552 2.832631 7.261370 2.194337 1.108533 2.835861 2.193761 4.286823 2.735725 5.407545 6.286990 3.104098 2.535345 1.779311 0.000000 5.410687 5.941965 4.343640 3.453321 5.166261 6.772559 2.181967 2.790284 1.109521 4.243034 2.163745 5.144592 4.319328 5.721820 2.541110 3.097479 2.530315 3.161892 0.000000 5.059599 5.275640 3.261897 2.769303 5.298651 5.426332 2.188735 2.816513 1.107176 4.316979 2.170245 4.752451 3.246513 4.519444 3.103214 2.540196 3.108461 2.634330 1.778817 0.000000 2.475828 3.281795 7.553216 5.731892 2.120162 8.900902 2.788861 2.182640 4.215099 1.105849 5.249715 2.140303 6.886033 7.610251 2.531152 3.141437 2.541446 3.090266 4.387790 4.782151 0.000000 6.478093 7.352454 2.455143 2.078334 7.281049 5.036274 3.530526 4.742975 2.180488 6.121119 1.103923 6.601918 2.577906 4.099557 3.808213 3.847699 4.846564 4.949576 2.459684 2.496742 6.204060 0.000000 5.475583 6.812184 3.798234 2.108285 6.627758 5.795886 2.833396 4.259560 2.190024 5.336613 1.107521 5.844980 3.315961 4.534266 2.605302 3.177784 4.421526 4.826310 2.522909 3.092500 5.134280 1.792998 0.000000 4.625098 6.011412 3.229334 1.021699 6.841043 4.032709 3.122250 4.587643 3.025240 5.420242 2.159583 5.265687 2.081709 2.588506 3.292700 2.564244 5.262786 4.867493 3.996026 3.399085 5.420339 2.976959 2.418280 0.000000 3.860305 2.410870 8.535046 7.309603 1.024895 9.774262 4.418890 2.991377 5.517508 2.102500 6.919817 2.509142 8.102922 8.764870 4.842862 4.633161 3.278824 2.887551 5.660302 5.508712 2.974591 7.694925 7.210827 7.195085 0.000000 4.445995 3.781947 8.610731 7.298913 1.022572 10.248933 4.200028 2.772157 5.183649 2.110877 6.596242 3.339841 8.250216 9.142130 4.367368 4.781783 2.492520 3.112420 5.018530 5.410042 2.542507 7.312834 6.714221 7.261318 1.716352 0.000000 6.665272 7.840144 3.178783 2.743595 9.165780 2.104343 5.590045 6.942216 5.224399 7.787181 4.156166 7.358001 2.179859 1.107925 5.890677 4.898718 7.667539 6.967563 6.181727 5.219019 7.901971 4.417020 4.561914 2.604731 9.360347 9.658411 0.000000 5.610716 6.414810 3.196186 2.730762 8.030416 2.104588 4.861285 5.970052 4.710126 6.744923 4.145455 6.134141 2.181507 1.108181 5.415118 4.002676 6.828377 5.799204 5.782619 4.467395 7.058191 4.587980 4.795365 2.563006 8.073944 8.609797 1.773832 0.000000 0.996815 2.389913 7.376665 5.575562 4.303959 7.548177 4.011317 4.062381 5.399074 3.294260 5.989727 1.964342 6.391711 6.382839 4.167415 3.251607 5.079335 4.293275 6.185375 5.615538 3.444670 7.038402 6.117868 4.901730 4.394860 5.235465 6.627612 5.469468 0.000000 8.455254 9.143530 2.836702 4.097253 10.464767 1.026881 6.961622 8.136221 6.193396 9.224870 5.243896 8.862046 2.808594 2.080805 7.502585 6.404651 8.763021 7.896523 7.033555 5.822484 9.540273 5.039164 5.944522 4.476364 10.519732 10.878997 2.433350 2.980837 8.412093 0.000000 7.700026 8.028399 2.862088 4.093012 9.547211 1.026910 6.428614 7.376467 5.796381 8.417613 5.240888 7.936191 2.814571 2.081907 7.160014 5.790270 8.086245 6.952565 6.711332 5.204950 8.896927 5.187217 6.119783 4.455853 9.463560 10.017608 2.981134 2.431825 7.585795 1.673677 0.000000 C8H17N3O3 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 0 186.10389999999995 AuxInfo=1/0/N:7,9,8,11,14,10,13,12,6,5,4,3,1,2/CRV:7.3,8.3,12.1,14.1/rA:31OO1O1NNNCCCCCC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s4s9;s1s2s10;s3s4;s6s13;s7;s7;s8;s8;s9;s9;s10;s11;s11;s4;s5;s5;s14;s14;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0818043 0.2370034 0.2115545 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= 7021 NPrTT= 35325 LenC2= 6202 LenP2D= 20227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.14D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -703.709895098146 -703.822594827765 -0.112699729619 -703.894061964026 -0.071467136261 -703.283519013593 0.610542950433 -704.064040081618 -0.780521068026 -704.104449113859 -0.040409032240 -704.107522586348 -0.003073472490 -704.107813272586 -0.000290686238 -704.107845303106 -0.000032030519 -704.107849923703 -0.000004620597 -704.107935301395 -0.000085377691 -704.107935417097 -0.000000115702 -704.107935421661 -0.000000004564 -704.107935465231 -0.000000043570 -704.107935477176 -0.000000011945 -704.107935477303 -0.000000000127 -704.107935477348 -0.000000000045 -704.107935477327 0.000000000021 -704.107935477 18 7.007920970332e+02 -3.438109029890e+03 1.137146367345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596630. 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= 15225 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= 6.82D-15 1.04D-09 XBig12= 1.30D+02 5.00D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.82D-15 1.04D-09 XBig12= 7.26D+01 2.55D+00. 93 vectors produced by pass 2 Test12= 6.82D-15 1.04D-09 XBig12= 8.11D-02 3.15D-02. 93 vectors produced by pass 3 Test12= 6.82D-15 1.04D-09 XBig12= 4.86D-05 7.71D-04. 47 vectors produced by pass 4 Test12= 6.82D-15 1.04D-09 XBig12= 2.88D-09 4.56D-06. 4 vectors produced by pass 5 Test12= 6.82D-15 1.04D-09 XBig12= 1.50D-13 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 423 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.881 5.657 115.529 -0.662 0.800 102.204 180.707 -0.291 183.876 -8.526 -0.445 199.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.600S Sat Jan 6 09:56:42 2018 -18.82423 -18.77867 -18.73241 -14.02803 -13.97983 -13.97347 -10.04686 -9.99478 -9.95588 -9.93655 -9.93513 -9.90999 -9.90395 -9.90200 -1.02950 -0.94895 -0.94399 -0.84409 -0.81766 -0.80215 -0.73196 -0.68961 -0.65231 -0.62231 -0.58546 -0.54944 -0.53665 -0.52088 -0.48660 -0.46429 -0.45290 -0.43633 -0.42994 -0.42409 -0.40517 -0.40305 -0.39642 -0.38831 -0.38202 -0.37047 -0.36318 -0.35005 -0.34285 -0.33567 -0.32718 -0.31691 -0.30289 -0.30110 -0.29660 -0.28423 -0.24594 -0.21810 -0.20597 -0.18388 -0.18040 -0.06234 -0.02058 0.02587 0.04099 0.06027 0.06525 0.08805 0.09502 0.10341 0.11096 0.12200 0.12549 0.13301 0.13715 0.14386 0.14552 0.14567 0.15721 0.16729 0.16975 0.17930 0.18745 0.19044 0.19685 0.20081 0.20312 0.21746 0.21863 0.22382 0.25606 0.25703 0.27400 0.27826 0.28782 0.29895 0.31229 0.31776 0.32161 0.33855 0.34860 0.37057 0.37944 0.38022 0.39001 0.39176 0.41045 0.41688 0.45135 0.46141 0.46594 0.47255 0.48308 0.48825 0.49747 0.50645 0.51366 0.54334 0.55222 0.57486 0.58929 0.59583 0.62380 0.63574 0.64136 0.66043 0.67279 0.71214 0.73516 0.75598 0.79673 0.80454 0.81197 0.82437 0.82768 0.83598 0.87105 0.88828 0.91829 0.92619 0.94547 0.96260 0.97506 0.97855 0.99826 1.00385 1.01036 1.01403 1.03918 1.05600 1.07030 1.10579 1.11945 1.14137 1.14551 1.21757 1.24638 1.25999 1.29135 1.36866 1.40542 1.45873 1.48728 1.61733 1.68100 1.70685 22.38114 22.40626 22.49810 22.57434 22.59373 22.61508 22.65126 22.67042 31.45425 31.48088 31.48395 41.44617 41.52387 41.55225 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 N N C C C C C C C C H H H H H H H H H H H H H H H H H -0.414072 -0.235469 -0.275984 -0.352017 -0.594873 -0.520342 -0.365707 -0.406268 -0.354208 -0.156439 -0.404762 0.169023 0.196566 -0.515120 0.188487 0.214057 0.199949 0.220448 0.198206 0.228458 0.240275 0.258131 0.209834 0.300804 0.299880 0.268072 0.235365 0.229487 0.376973 0.281456 0.279789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N C C C C C C C C -0.037099 -0.235469 -0.275984 -0.051213 -0.026921 0.040902 0.036837 0.014129 0.072456 0.083836 0.063203 0.169023 0.196566 -0.050268 0.00000 -4.82077457e-01 -5.04571913e-01 9.83574885e-01 1.31880880e+02 5.65662070e+00 1.15528557e+02 -6.62132698e-01 7.99562144e-01 1.02203505e+02 -40.2320 -9.4575 -5.5262 -0.0010 -0.0009 -0.0008 1.6207 13.2788 16.0142 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 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