Gaussian 09 GINC-KIMIK2080 CBGUSER 000292094 EM64L-G09RevD.01 10-Apr-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 260.1607999999998 0 1 AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27824.inp" -scrdir="/scratch/" chk=000292094.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 000292094 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20 19 20 19 6 6 7 8 21 10 9 11 10 12 13 19 14 15 22 17 23 16 24 18 25 16 26 27 18 28 29 30 31 32 1.3791 1.4549 1.2145 1.2216 1.2272 1.4197 1.397 1.0598 1.4597 1.4192 1.413 1.424 1.4248 1.4083 1.474 1.4185 1.3904 1.0906 1.3818 1.0908 1.3904 1.096 1.3806 1.0985 1.4029 1.0921 1.0884 1.4111 1.0928 1.0882 1.0948 1.0951 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 8 3 3 4 5 5 9 5 5 10 7 7 13 6 6 8 7 7 15 8 8 17 9 9 16 10 10 18 11 11 16 13 13 15 12 12 18 14 14 17 1 1 2 1 1 1 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 8 21 21 4 10 10 9 11 11 10 12 12 13 19 19 8 14 14 15 22 22 17 23 23 16 24 24 18 25 25 16 26 26 15 27 27 18 28 28 17 29 29 2 9 9 30 31 32 31 32 32 115.9996 125.427 116.815 117.7103 123.4778 117.9112 118.6105 119.5729 120.9671 119.3858 120.6805 121.1799 118.1085 119.2062 121.0541 119.7397 123.5251 116.7415 119.7277 120.1482 120.0162 119.8051 120.8489 119.4352 119.6763 120.9397 118.7114 120.3488 120.9971 118.1785 120.8242 120.6837 119.6517 119.6625 119.6266 120.3044 120.0673 120.8547 119.9108 119.232 119.4559 120.6607 119.8819 120.8484 110.9583 128.1932 109.5017 109.6275 102.3755 110.6235 112.188 112.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 8 8 21 21 7 7 21 21 3 3 4 4 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 7 7 19 19 7 7 13 13 6 6 8 8 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 28 28 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 2 9 30 31 32 9 11 9 11 10 12 10 12 8 14 8 14 13 19 13 19 15 22 15 22 6 14 6 14 17 23 17 23 16 24 16 24 1 2 1 2 18 25 18 25 16 26 16 26 18 28 18 28 15 27 15 27 17 29 17 29 13 27 13 27 14 29 14 29 -0.6196 179.3283 61.8869 -59.6475 -178.9126 -148.8029 34.3507 28.6197 -148.2266 -160.6285 21.4361 21.9697 -155.9657 175.4319 -3.6993 -4.343 176.5258 -177.7429 2.188 -0.8463 179.0846 177.8536 -0.1365 1.0015 -176.9886 2.2807 -178.6128 -179.7218 -0.6153 178.7805 1.0776 0.7935 -176.9094 -0.0066 -179.8993 -179.9384 0.1689 171.303 -8.754 -8.7665 171.1765 179.0369 -0.8098 -0.1291 -179.9758 -0.3002 -179.7714 177.6941 -1.777 -0.2274 -179.6548 177.47 -1.9574 0.7119 -179.7605 -179.3972 0.1304 0.7094 -179.744 -179.4479 0.0987 -0.5602 179.9111 178.9109 -0.6179 -0.535 179.9148 178.8961 -0.6541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 10440 NPrTT= 54412 LenC2= 9196 LenP2D= 29937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.19D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00965 0.01022 0.01292 0.01572 0.01599 0.01688 0.01755 0.01776 0.01884 0.01932 0.01965 0.01980 0.02025 0.02036 0.02057 0.02085 0.02102 0.02125 0.02129 0.02137 0.02172 0.02173 0.02226 0.03417 0.05854 0.09198 0.10151 0.10646 0.15539 0.15914 0.15968 0.15992 0.15997 0.15998 0.15999 0.16000 0.16015 0.16051 0.16071 0.16316 0.21505 0.21946 0.22045 0.22467 0.22826 0.23647 0.24347 0.24467 0.24781 0.24973 0.25000 0.25235 0.27882 0.30280 0.32666 0.33809 0.34092 0.34239 0.34259 0.34310 0.34497 0.34554 0.34655 0.34733 0.34989 0.35012 0.35537 0.35974 0.38060 0.38926 0.40107 0.40360 0.41018 0.41371 0.42749 0.43337 0.43807 0.45441 0.45897 0.46132 0.47093 0.47969 0.49221 0.50221 0.50660 0.64505 0.78228 0.93119 0.96413 RFO step: Lambda=-2.75493593D-06. 1 2 3 0.00247639 0.00000297 0.00000000 0.00000176 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.63668 2.80151 2.38803 2.44484 2.46561 2.66246 2.63961 1.96471 2.76647 2.72325 2.69569 2.72417 2.70594 2.68664 2.80222 2.68177 2.65511 2.06564 2.64819 2.06512 2.65454 2.06542 2.64557 2.06588 2.67846 2.07061 2.06775 2.68538 2.07015 2.06692 2.08386 2.08396 2.07649 2.01168 2.22170 2.03373 2.02739 2.14057 2.07282 2.06978 2.09766 2.12194 2.06195 2.13180 2.12185 2.02886 2.08691 2.10690 2.08924 2.13309 2.02924 2.12078 2.11388 2.08361 2.08465 2.12598 2.07024 2.08581 2.11933 2.05672 2.10712 2.10484 2.05265 2.12570 2.10666 2.08015 2.09618 2.07691 2.10184 2.10425 2.10968 2.07922 2.09410 2.07584 2.10083 2.10636 2.12330 1.96892 2.19089 1.92327 1.92428 1.82637 1.90391 1.94176 1.94346 -0.01698 3.11212 1.06993 -1.03268 -3.12423 -2.74155 0.46262 0.36990 -2.70912 -2.73530 0.44737 0.43635 -2.66416 2.86594 -0.26238 -0.28191 2.87295 -3.11744 0.00629 -0.03630 3.08743 3.11399 0.02178 0.03374 -3.05848 0.02386 -3.13169 3.12643 -0.02912 3.12070 0.03113 0.01789 -3.07168 0.01057 -3.13597 -3.11334 0.02331 2.98831 -0.16634 -0.17118 2.95736 -3.13770 0.00254 0.01706 -3.12588 -0.00486 -3.12546 3.08732 -0.03328 0.00559 -3.11537 3.09470 -0.02626 0.01873 3.13920 -3.11778 0.00269 0.00746 3.13015 -3.13273 -0.01003 -0.02175 3.14099 3.09865 -0.02179 -0.01874 -3.14138 3.10205 -0.02058 0.00021 0.00005 0.00018 0.00028 -0.00027 -0.00012 0.00027 0.00021 0.00064 0.00025 0.00003 -0.00016 0.00006 -0.00006 0.00001 -0.00015 -0.00011 -0.00002 0.00000 -0.00002 -0.00012 0.00002 0.00010 -0.00001 -0.00009 -0.00002 -0.00002 -0.00018 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00015 0.00001 -0.00014 0.00013 0.00008 0.00000 -0.00008 0.00024 -0.00013 -0.00011 0.00011 0.00006 -0.00016 -0.00004 0.00033 -0.00028 -0.00007 -0.00010 0.00017 0.00005 -0.00001 -0.00004 0.00007 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00023 0.00004 0.00019 0.00005 0.00004 0.00007 -0.00005 -0.00005 -0.00004 -0.00009 0.00009 0.00000 0.00001 0.00000 0.00002 0.00005 0.00005 0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00007 0.00004 -0.00006 -0.00009 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00006 -0.00003 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00008 0.00010 -0.00006 0.00013 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00018 0.00001 0.00009 0.00009 -0.00018 0.00028 -0.00014 -0.00009 -0.00008 0.00009 0.00007 -0.00004 -0.00006 0.00009 -0.00006 0.00001 -0.00012 -0.00001 -0.00005 0.00002 -0.00006 -0.00001 -0.00009 -0.00003 -0.00003 -0.00009 -0.00001 -0.00004 -0.00007 -0.00007 -0.00003 0.00021 -0.00014 0.00020 -0.00006 -0.00022 0.00013 0.00008 0.00011 -0.00014 0.00001 0.00000 0.00012 -0.00012 -0.00001 0.00011 -0.00009 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00006 0.00011 -0.00016 0.00000 0.00002 -0.00002 0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00008 -0.00010 0.00003 -0.00006 0.00002 0.00004 -0.00011 0.00002 0.00010 0.00000 0.00000 -0.00005 -0.00001 0.00002 0.00003 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0.00000 -0.00034 -0.00054 -0.00033 -0.00044 -0.00022 -0.00033 0.00022 0.00028 -0.00006 0.00001 0.00057 0.00030 0.00070 0.00044 -0.00037 -0.00044 -0.00017 -0.00024 -0.00050 -0.00024 -0.00039 -0.00013 2.63720 2.80156 2.38830 2.44505 2.46526 2.66223 2.64015 1.96472 2.76844 2.72374 2.69580 2.72374 2.70601 2.68660 2.80244 2.68135 2.65504 2.06562 2.64833 2.06509 2.65444 2.06543 2.64584 2.06585 2.67839 2.07059 2.06776 2.68519 2.07012 2.06694 2.08390 2.08398 2.07655 2.01198 2.22161 2.03321 2.02802 2.14117 2.07265 2.06935 2.09843 2.12134 2.06177 2.13225 2.12180 2.02845 2.08677 2.10776 2.08853 2.13284 2.02893 2.12135 2.11404 2.08353 2.08454 2.12614 2.07000 2.08589 2.11951 2.05662 2.10705 2.10461 2.05292 2.12565 2.10664 2.08021 2.09615 2.07690 2.10183 2.10426 2.10961 2.07935 2.09404 2.07579 2.10087 2.10637 2.12279 1.96894 2.19141 1.92353 1.92456 1.82688 1.90360 1.94140 1.94313 -0.01819 3.11387 1.06999 -1.03258 -3.12418 -2.74111 0.46338 0.37119 -2.70751 -2.73506 0.44790 0.43575 -2.66448 2.86663 -0.26278 -0.28125 2.87253 -3.11738 0.00737 -0.03656 3.08818 3.11383 0.02216 0.03386 -3.05781 0.02200 -3.13241 3.12431 -0.03011 3.12149 0.03181 0.01893 -3.07075 0.01068 -3.13560 -3.11426 0.02265 2.98834 -0.16323 -0.17012 2.96150 -3.13642 0.00369 0.01727 -3.12580 -0.00466 -3.12546 3.08698 -0.03382 0.00526 -3.11581 3.09448 -0.02660 0.01894 3.13948 -3.11784 0.00270 0.00802 3.13046 -3.13203 -0.00960 -0.02212 3.14055 3.09848 -0.02202 -0.01925 3.14157 3.10166 -0.02071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000636 0.000103 0.009681 0.002477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.803459e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20 19 20 19 6 6 7 8 21 10 9 11 10 12 13 19 14 15 22 17 23 16 24 18 25 16 26 27 18 28 29 30 31 32 1.3953 1.4825 1.2637 1.2938 1.3047 1.4089 1.3968 1.0397 1.464 1.4411 1.4265 1.4416 1.4319 1.4217 1.4829 1.4191 1.405 1.0931 1.4014 1.0928 1.4047 1.093 1.4 1.0932 1.4174 1.0957 1.0942 1.421 1.0955 1.0938 1.1027 1.1028 1.0988 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 7 7 8 3 3 4 5 5 9 5 5 10 7 7 13 6 6 8 7 7 15 8 8 17 9 9 16 10 10 18 11 11 16 13 13 15 12 12 18 14 14 17 1 1 2 1 1 1 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 8 21 21 4 10 10 9 11 11 10 12 12 13 19 19 8 14 14 15 22 22 17 23 23 16 24 24 18 25 25 16 26 26 15 27 27 18 28 28 17 29 29 2 9 9 30 31 32 31 32 32 115.2609 127.2941 116.5241 116.1611 122.6454 118.7638 118.5898 120.187 121.578 118.1413 122.1429 121.573 116.2453 119.571 120.7165 119.7046 122.2173 116.2668 121.5115 121.1163 119.3822 119.4416 121.8095 118.6158 119.5083 121.4288 117.8413 120.7293 120.5983 117.6082 121.7935 120.7029 119.184 120.1022 118.998 120.4264 120.5644 120.8757 119.1304 119.9833 118.9367 120.3686 120.6857 121.6561 112.811 125.5286 110.1955 110.2532 104.6435 109.0859 111.2547 111.3523 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 20 20 19 19 19 8 8 21 21 7 7 21 21 3 3 4 4 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 7 7 19 19 7 7 13 13 6 6 8 8 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 28 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 19 19 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 2 9 30 31 32 9 11 9 11 10 12 10 12 8 14 8 14 13 19 13 19 15 22 15 22 6 14 6 14 17 23 17 23 16 24 16 24 1 2 1 2 18 25 18 25 16 26 16 26 18 28 18 28 15 27 15 27 17 29 17 29 13 27 13 27 14 29 14 -0.973 178.3116 61.3022 -59.1682 -179.0055 -157.079 26.5063 21.1935 -155.2212 -156.721 25.6327 25.001 -152.6452 164.2063 -15.0334 -16.1523 164.6081 -178.616 0.3602 -2.0797 176.8965 178.4187 1.2478 1.9331 -175.2377 1.3671 -179.4327 179.1314 -1.6684 178.8028 1.7839 1.0248 -175.9942 0.6056 -179.6778 -178.3811 1.3355 171.2175 -9.5309 -9.8077 169.444 -179.7772 0.1457 0.9774 -179.0998 -0.2787 -179.0758 176.8905 -1.9066 0.3205 -178.4977 177.3135 -1.5047 1.0729 179.8627 -178.6355 0.1543 0.4273 179.3446 -179.4922 -0.575 -1.2462 179.9657 177.5398 -1.2482 -1.0738 180.0125 177.7344 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 260.1607999999998 AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257206 0.000000 7.611140 5.418275 0.000000 5.573829 3.438554 2.156888 0.000000 4.237241 2.720577 4.159347 2.614740 0.000000 6.481909 4.340646 1.221618 1.227165 2.943494 0.000000 3.676906 2.973168 5.526267 3.867481 1.419650 4.316724 0.000000 5.500958 3.876672 3.615361 2.837253 1.397047 2.540603 2.503292 0.000000 2.351396 2.421099 6.443934 4.532435 2.453240 5.229514 1.419237 3.715892 0.000000 6.459004 4.514429 2.300559 2.313493 2.451479 1.459714 3.767413 1.424012 4.898893 0.000000 4.790017 4.377303 6.227355 4.833583 2.465030 5.087816 1.413017 3.037687 2.445180 4.328489 0.000000 6.135903 4.859840 4.741846 4.253173 2.458189 3.812772 2.991048 1.424756 4.228481 2.443259 3.045586 0.000000 2.673601 3.641497 7.775595 5.865376 3.734741 6.563270 2.438859 4.904868 1.408284 6.168034 2.799823 5.178475 0.000000 7.749492 5.835154 2.677436 3.564001 3.739908 2.450740 4.947332 2.458268 6.150470 1.418456 5.284190 2.798802 7.362340 0.000000 4.934307 5.130723 7.585654 6.086496 3.732067 6.439205 2.429665 4.407315 2.808021 5.717675 1.390397 4.268380 2.414516 6.650829 0.000000 4.060851 4.842252 8.277882 6.533313 4.235082 7.083790 2.816029 5.187950 2.435122 6.515020 2.427386 5.200458 1.390378 7.581339 1.402925 0.000000 7.456390 6.076441 4.909788 5.010239 3.719023 4.262471 4.364268 2.440953 5.608195 2.805131 4.284314 1.381780 6.536213 2.411137 5.445679 6.472841 0.000000 8.187893 6.505098 4.057315 4.741887 4.232972 3.734764 5.191977 2.836111 6.450775 2.436237 5.273784 2.429132 7.525413 1.380629 6.544185 7.570904 1.411140 0.000000 1.379150 1.214542 6.301447 4.285164 2.880776 5.145962 2.518976 4.166840 1.474016 5.098321 3.804389 4.921949 2.493083 6.410467 4.281881 3.776241 6.244059 6.900850 0.000000 1.454931 2.653015 7.984564 5.998519 5.180769 6.962681 4.909483 6.379831 3.698304 7.138008 6.132754 7.129280 4.123900 8.416716 6.373485 5.510941 8.381286 8.972769 2.403767 0.000000 3.941400 2.041121 3.816974 1.923712 1.059818 2.621388 2.120396 2.109960 2.668160 2.663612 3.346756 3.370312 4.045376 4.060709 4.506138 4.792945 4.525083 4.812748 2.573013 4.657516 0.000000 5.779136 5.076014 5.881909 4.825254 2.702862 4.843511 2.174320 2.793628 3.435414 3.944335 1.090559 2.621183 3.889738 4.700055 2.151718 3.412715 3.653838 4.589376 4.688611 7.068387 3.668786 0.000000 5.757431 4.876157 5.724529 4.953166 2.695377 4.709271 2.693767 2.178857 3.800245 3.433574 2.538837 1.090836 4.530684 3.888851 3.544535 4.431812 2.142840 3.414511 4.680968 6.868996 3.697180 2.324034 0.000000 2.279724 3.893041 8.550143 6.549643 4.610443 7.347307 3.426853 5.838793 2.160460 7.057460 3.895829 6.159325 1.096040 8.288489 3.412638 2.162038 7.517744 8.493848 2.684989 3.626689 4.753277 4.985659 5.505623 0.000000 8.538233 6.498172 2.312424 3.837609 4.613792 2.615648 5.894910 3.442236 7.056224 2.165740 6.281750 3.897194 8.311543 1.098530 7.658836 8.578438 3.416726 2.160370 7.197499 9.094194 4.758943 5.684861 4.987182 9.212244 0.000000 5.993245 6.208415 8.249022 6.907741 4.613204 7.157327 3.418266 5.090138 3.900063 6.353925 2.151349 4.762134 3.402274 7.144874 1.092096 2.162717 5.771262 6.902755 5.373861 7.439862 5.449630 2.472925 4.020232 4.313026 8.150447 0.000000 4.682773 5.777174 9.351872 7.593991 5.323474 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85934 0.94692 0.88163 1.10607 1.10346 1.23424 0.27992 0.29809 0.44253 1.13243 0.85923 0.96850 0.85117 1.19023 1.16487 1.06218 0.33666 0.29171 0.38517 1.13259 0.85895 0.98032 0.90887 1.04355 1.18659 1.12368 0.23749 0.35340 0.36694 1.13257 0.85897 0.97612 0.91769 0.99987 1.24006 1.12095 0.20210 0.39510 0.37517 1.15909 0.83111 0.81360 0.79020 0.95093 1.02802 1.14084 0.11069 0.24448 0.43817 1.15947 0.83054 0.89863 0.55910 0.96655 1.01944 1.00372 0.03687 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AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322585 0.000000 7.649271 5.389347 0.000000 5.397488 3.135131 2.279764 0.000000 4.282752 2.700083 4.233808 2.656847 0.000000 6.461615 4.233957 1.293753 1.304747 2.965869 0.000000 3.735711 2.966728 5.550345 3.891195 1.408911 4.312690 0.000000 5.601620 3.894558 3.686048 2.877061 1.396821 2.543917 2.514157 0.000000 2.397908 2.444112 6.475605 4.488351 2.470540 5.225426 1.441081 3.770394 0.000000 6.544251 4.512922 2.374814 2.381937 2.484319 1.463955 3.790072 1.441569 4.953271 0.000000 4.853602 4.380948 6.253631 4.951332 2.474842 5.116347 1.426500 3.050943 2.459827 4.359600 0.000000 6.338619 4.962546 4.805467 4.291443 2.469005 3.810116 3.046357 1.431922 4.353292 2.440117 3.076462 0.000000 2.737278 3.689979 7.801256 5.856414 3.761913 6.570555 2.473889 4.966393 1.421706 6.229668 2.815945 5.313550 0.000000 7.883739 5.873591 2.736189 3.622427 3.780009 2.448660 4.988232 2.496114 6.234951 1.419131 5.324250 2.817740 7.454312 0.000000 5.012667 5.161678 7.608104 6.204292 3.758769 6.474101 2.465871 4.443449 2.833387 5.764198 1.405025 4.336734 2.431588 6.709568 0.000000 4.139719 4.895872 8.309107 6.603159 4.274487 7.116588 2.865910 5.250641 2.465202 6.582135 2.452892 5.320333 1.404720 7.670848 1.417381 0.000000 7.694726 6.205172 4.982884 5.068312 3.753591 4.271724 4.436002 2.475804 5.754254 2.810000 4.329787 1.401363 6.694492 2.429905 5.526563 6.611230 0.000000 8.397229 6.609257 4.131074 4.813077 4.282084 3.750430 5.258902 2.885379 6.580678 2.448764 5.323324 2.455007 7.664237 1.399978 6.619962 7.694585 1.421042 0.000000 1.395270 1.263689 6.339891 4.129608 2.907521 5.124422 2.541392 4.241556 1.482871 5.165508 3.828102 5.079252 2.511874 6.517431 4.315530 3.811614 6.430291 7.067527 0.000000 1.482495 2.704219 7.979922 5.715753 5.214121 6.891673 4.965906 6.468525 3.755563 7.197874 6.201987 7.333580 4.214469 8.531537 6.469284 5.617392 8.625372 9.178718 2.431045 0.000000 3.919155 1.938146 3.911203 1.929551 1.039678 2.647101 2.091473 2.076684 2.646672 2.678034 3.355679 3.341721 4.047125 4.075089 4.530316 4.819718 4.520350 4.829083 2.538338 4.612493 0.000000 5.842632 5.069622 5.907626 4.997023 2.712041 4.885322 2.181704 2.785839 3.452107 3.963243 1.093090 2.587839 3.907688 4.715994 2.163044 3.437415 3.635427 4.592881 4.714348 7.132198 3.687318 0.000000 5.995773 5.007301 5.789064 4.981836 2.696754 4.707992 2.764592 2.177965 3.952460 3.433552 2.576729 1.092813 4.700515 3.909515 3.633524 4.583087 2.160247 3.439817 4.862937 7.115369 3.659460 2.277700 0.000000 2.327744 3.941471 8.558892 6.488002 4.627584 7.333144 3.451780 5.896673 2.160382 7.111422 3.908664 6.303110 1.092975 8.379014 3.431109 2.176438 7.690464 8.641899 2.686397 3.718146 4.739512 5.000190 5.688205 0.000000 8.627399 6.493526 2.344024 3.874968 4.638018 2.596523 5.912462 3.465243 7.107962 2.155684 6.306182 3.910266 8.370576 1.093216 7.697813 8.640528 3.437341 2.183518 7.265232 9.155662 4.763119 5.695551 5.002046 9.265515 0.000000 6.079210 6.236955 8.253030 7.051280 4.634709 7.189468 3.450579 5.112084 3.928728 6.385873 2.162422 4.802761 3.427345 7.182639 1.095718 2.183439 5.819646 6.948598 5.410526 7.544150 5.475074 2.476815 4.078067 4.343736 8.172052 0.000000 4.764138 5.839916 9.379783 7.668880 5.368678 8.198773 3.960113 6.325289 3.455739 7.662325 3.444709 6.315735 2.174248 8.725328 2.187132 1.094206 7.562782 8.692972 4.685261 6.207857 5.896366 4.340048 5.515665 2.517357 9.702720 2.523432 0.000000 8.343880 7.047140 6.052279 6.141589 4.625440 5.366642 5.096209 3.457938 6.372895 3.905050 4.789182 2.158358 7.163974 3.424235 5.813022 6.934597 1.095474 2.185259 7.152325 9.335882 5.458282 4.072793 2.473037 8.160876 4.351374 5.960076 7.799922 0.000000 9.470302 7.670951 4.771959 5.760563 5.375815 4.617380 6.331558 3.979139 7.659864 3.441699 6.316145 3.446057 8.717342 2.168998 7.568854 8.690862 2.191368 1.093769 8.149181 10.230612 5.906150 5.522223 4.341791 9.702754 2.528975 7.811101 9.662992 2.526774 0.000000 2.131325 2.691864 7.773532 5.580485 5.194555 6.696624 5.153301 6.309870 4.112373 6.967077 6.462347 7.136305 4.768435 8.224788 6.877004 6.151022 8.346843 8.853086 2.730180 1.102730 4.561422 7.323556 6.967614 4.408725 8.823214 7.963140 6.818143 9.045307 9.865708 0.000000 2.132089 2.675876 7.592789 5.350014 5.294076 6.605468 5.188435 6.557056 4.085926 7.122026 6.458978 7.586714 4.661681 8.488887 6.815680 6.045944 8.861234 9.279334 2.715585 1.102782 4.551772 7.330555 7.497859 4.245368 9.016588 7.888150 6.677385 9.661939 10.334474 1.796502 0.000000 2.056419 3.771694 9.072416 6.803819 6.180424 7.979596 5.776479 7.455091 4.453744 8.251248 6.907825 8.241054 4.604413 9.581768 6.985687 5.963704 9.552342 10.177673 3.309754 1.098829 5.647819 7.898252 7.928367 3.876634 10.231734 8.022766 6.384086 10.207386 11.230253 1.817131 1.818232 0.000000 0.5056346 0.2291839 0.1730190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 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 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= 10440 NPrTT= 54412 LenC2= 9175 LenP2D= 29745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -949.379135410068 -949.479528646401 -0.100393236333 -949.453607200057 0.025921446343 -947.441145814401 2.012461385656 -947.440913720631 0.000232093770 -945.611168446698 1.829745273933 -940.556668389485 5.054500057213 -940.560895324156 -0.004226934671 -948.908576807283 -8.347681483127 -945.641646981111 3.266929826172 -949.660541424662 -4.018894443550 -949.699954434704 -0.039413010042 -949.793721430650 -0.093766995947 -949.807660220645 -0.013938789995 -949.818739235359 -0.011079014714 -949.819266675965 -0.000527440606 -949.819293470015 -0.000026794050 -949.819313671821 -0.000020201806 -949.819315961854 -0.000002290033 -949.819316322602 -0.000000360748 -949.819316359613 -0.000000037011 -949.819316386805 -0.000000027193 -949.819316396370 -0.000000009564 -949.819316399103 -0.000000002733 -949.819316399296 -0.000000000193 -949.819316399303 -0.000000000007 -949.819316399 26 9.465426468101e+02 -5.199628603916e+03 1.812881743498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.97771662e-01 1.79102830e+00 9.09059779e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012597923 0.012413062 0.000277678 0.051555467 -0.048819300 -0.000456728 0.082984841 -0.044867200 -0.021432515 -0.089764648 -0.033163807 -0.026214599 -0.008978682 -0.006502376 -0.002341219 0.006585267 0.061177154 0.038594001 0.015749591 -0.011643793 0.002284946 -0.015195248 -0.007539006 -0.008296752 -0.001065912 -0.001872462 -0.001021362 0.011957043 0.013070793 0.011096705 0.007596927 0.001192428 -0.000802400 -0.009445541 0.000312255 -0.000869572 -0.012737522 -0.004205925 0.001703917 0.005049111 -0.017259372 -0.008793979 0.000728316 0.011647047 -0.002788595 -0.008548231 0.007191892 -0.001019281 0.007990337 0.008949337 0.006149074 0.007107306 0.009012889 0.006018866 -0.037040084 0.041730430 -0.002111017 -0.005761594 0.000552788 0.000762250 0.005375933 0.018845945 0.004707380 0.001616475 -0.000301800 -0.000761012 -0.001277226 -0.000440338 -0.000038923 0.002826508 0.000130151 -0.000230954 -0.003512314 0.001295035 0.000075996 0.000875575 0.002114270 -0.001236299 -0.003443571 0.002246096 -0.000560827 -0.000899506 0.001525811 0.001406448 0.003856130 0.000304362 0.000933955 0.001299029 -0.004923599 0.004101839 0.000187700 -0.006172146 -0.001414524 -0.003073555 -0.006000622 0.002277500 0.089764648 0.019436509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.841385586862 -949.841563691642 -0.000178104780 -949.841553506033 0.000010185609 -949.841564747113 -0.000011241080 -949.841467509207 0.000097237906 -949.841461964581 0.000005544626 -949.841467923440 -0.000005958859 -949.841468052174 -0.000000128734 -949.841468154281 -0.000000102107 -949.841468188435 -0.000000034154 -949.841468188811 -0.000000000377 -949.841468188974 -0.000000000162 -949.841468188945 0.000000000029 -949.841468189 13 9.454326651411e+02 -5.166077424219e+03 1.796890961851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 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 -18.814859 -18.789503 -18.787868 -18.768337 -14.199944 -14.042266 -10.038044 -9.988587 -9.979126 -9.973278 -9.955410 -9.940069 -9.934709 -9.932718 -9.929581 -9.929516 -9.925709 -9.925659 -9.924449 -9.919960 -1.096041 -1.016398 -0.940890 -0.937418 -0.893174 -0.811695 -0.788275 -0.741184 -0.721092 -0.708118 -0.681875 -0.661703 -0.638434 -0.596776 -0.587459 -0.560214 -0.549285 -0.524591 -0.503573 -0.484741 -0.480629 -0.470377 -0.459215 -0.448076 -0.436974 -0.431995 -0.429507 -0.425593 -0.412653 -0.410135 -0.403645 -0.391290 -0.381100 -0.376732 -0.362061 -0.353804 -0.346702 -0.341273 -0.334327 -0.327921 -0.310444 -0.305097 -0.265316 -0.259222 -0.256153 -0.253209 -0.249004 -0.247201 -0.237718 -0.228791 -0.194816 -0.128093 -0.093380 -0.066848 -0.046545 -0.031443 -0.007930 0.035819 0.058103 0.073652 0.085753 0.091843 0.098844 0.104481 0.113171 0.122008 0.124490 0.130620 0.133856 0.147122 0.149887 0.154680 0.167869 0.169684 0.177046 0.185530 0.194529 0.198746 0.201983 0.209787 0.218533 0.226524 0.234752 0.237423 0.242843 0.252688 0.257057 0.260957 0.268118 0.270986 0.279541 0.286558 0.299799 0.306287 0.317684 0.319010 0.323161 0.333837 0.340827 0.344653 0.348181 0.353271 0.355947 0.363502 0.368799 0.377417 0.381005 0.384775 0.386329 0.392701 0.401474 0.406656 0.408904 0.418981 0.432908 0.438910 0.453247 0.466353 0.473607 0.485137 0.491865 0.496533 0.514776 0.524156 0.533241 0.550230 0.559465 0.582630 0.586801 0.599016 0.606571 0.609433 0.619776 0.630361 0.638789 0.642599 0.668307 0.678437 0.685106 0.702592 0.714398 0.729463 0.738724 0.759670 0.791993 0.818131 0.822893 0.836291 0.867178 0.871134 0.894158 0.908391 0.915220 0.922969 0.937565 0.955310 0.961500 0.971254 0.979455 0.999833 1.022714 1.026059 1.043910 1.056054 1.076451 1.117624 1.125277 1.132558 1.165301 1.191216 1.212635 1.223722 1.245333 1.277087 1.323668 1.330536 1.386982 1.450249 1.468371 1.521779 1.606368 1.701319 1.738223 1.787005 22.244720 22.307398 22.488359 22.502807 22.527756 22.556223 22.562676 22.583198 22.640221 22.644519 22.658205 22.683187 22.749322 22.762606 31.355859 31.541620 41.467647 41.505403 41.553255 41.565972 29.116035 29.116652 29.116964 29.116747 22.046919 22.043885 15.955852 15.956695 15.956254 15.953832 15.958458 15.953130 15.955647 15.954088 15.955726 15.954246 15.955565 15.954244 15.954186 15.955532 2.477126 2.477220 2.765402 2.798887 1.918456 1.599676 1.591425 1.819779 1.637001 1.691466 1.714774 1.700673 1.910528 1.591628 1.553056 1.549213 1.699446 1.624906 1.592648 1.755334 1.572353 1.902105 1.629480 1.815032 1.493803 1.634147 1.537209 1.370424 1.354541 1.988665 1.304923 1.728740 1.419403 1.330861 1.294093 1.441013 1.435137 1.269301 1.397272 1.472301 2.037205 1.306581 2.236674 1.887685 1.615719 1.627727 2.348691 1.335997 2.383469 2.506151 1.640330 2.408803 1.841265 1.422417 1.789073 1.672071 1.901552 2.042700 2.441636 1.781904 1.626911 1.477504 1.935689 1.892503 1.438551 1.210049 1.504239 1.559246 1.645761 1.599631 1.366956 1.984777 1.682934 1.403334 1.883515 2.137881 1.637704 1.727490 1.804347 1.744698 1.233369 2.024184 1.235824 1.643627 1.393920 1.431349 1.471603 1.573972 1.635006 1.606446 1.436672 1.776153 1.442422 1.992265 1.524532 1.388222 2.072091 1.833455 1.547765 1.431396 2.182021 1.896846 2.174951 1.991009 1.572288 1.795542 1.609544 1.641140 2.168604 1.837158 1.954631 1.722531 2.084167 2.039760 1.747039 1.985945 2.128950 2.214178 2.043947 2.085681 2.309851 1.939884 2.318077 2.190462 2.187785 2.330018 2.146345 2.247980 2.256551 3.234901 2.139683 2.880131 2.188018 1.970478 2.296798 2.162602 2.361259 2.556372 2.697305 2.773759 2.497388 2.470480 2.478471 2.484391 2.576450 2.601914 2.487062 2.760814 2.605283 2.677541 2.835412 2.866922 2.780956 2.796895 2.838611 2.803694 2.874935 2.873585 2.863929 2.885705 2.835741 2.892994 2.539655 2.825054 2.657263 2.700401 2.971978 2.694862 2.864793 2.998162 3.056340 2.724064 2.770699 2.838910 2.896194 3.055337 3.886346 3.052868 3.015949 4.042334 4.739484 5.117445 5.362870 5.223450 57.410893 57.410537 57.406500 57.390725 57.410142 57.402909 57.402409 57.405519 57.396879 57.397109 57.396458 57.399383 57.382045 57.381910 80.066490 80.070535 105.850898 105.847982 105.841062 105.837866 9.454326651412D+02 PT3664.900S 2018-04-10T10:36:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.284539 -0.242151 -0.192388 -0.218603 -0.507144 0.040589 0.303125 0.344048 0.034813 0.124690 -0.378417 -0.346585 -0.303749 -0.340534 -0.221204 -0.248462 -0.232360 -0.231237 0.189938 -0.499875 0.412454 0.282930 0.284174 0.277851 0.281313 0.236628 0.239260 0.236905 0.241588 0.241747 0.243745 0.231451 0.00000 -14.04227 -10.03804 -9.98859 -9.97913 -9.97328 -9.95541 -9.94007 -9.93471 -9.93272 -9.92958 -9.92952 -9.92571 -9.92566 -9.92445 -9.91996 -1.09604 -1.01640 -0.94089 -0.93742 -0.89317 -0.81169 -0.78828 -0.74118 -0.72109 -0.70812 -0.68187 -0.66170 -0.63843 -0.59678 -0.58746 -0.56021 -0.54928 -0.52459 -0.50357 -0.48474 -0.48063 -0.47038 -0.45922 -0.44808 -0.43697 -0.43199 -0.42951 -0.42559 -0.41265 -0.41014 -0.40364 -0.39129 -0.38110 -0.37673 -0.36206 -0.35380 -0.34670 -0.34127 -0.33433 -0.32792 -0.31044 -0.30510 -0.26532 -0.25922 -0.25615 -0.25321 -0.24900 -0.24720 -0.23772 -0.22879 -0.19482 -0.12809 -0.09338 -0.06685 -0.04655 -0.03144 -0.00793 0.03582 0.05810 0.07365 0.08575 0.09184 0.09884 0.10448 0.11317 0.12201 0.12449 0.13062 0.13386 0.14712 0.14989 0.15468 0.16787 0.16968 0.17705 0.18553 0.19453 0.19875 0.20198 0.20979 0.21853 0.22652 0.23475 0.23742 0.24284 0.25269 0.25706 0.26096 0.26812 0.27099 0.27954 0.28656 0.29980 0.30629 0.31768 0.31901 0.32316 0.33384 0.34083 0.34465 0.34818 0.35327 0.35595 0.36350 0.36880 0.37742 0.38100 0.38477 0.38633 0.39270 0.40147 0.40666 0.40890 0.41898 0.43291 0.43891 0.45325 0.46635 0.47361 0.48514 0.49187 0.49653 0.51478 0.52416 0.53324 0.55023 0.55947 0.58263 0.58680 0.59902 0.60657 0.60943 0.61978 0.63036 0.63879 0.64260 0.66831 0.67844 0.68511 0.70259 0.71440 0.72946 0.73872 0.75967 0.79199 0.81813 0.82289 0.83629 0.86718 0.87113 0.89416 0.90839 0.91522 0.92297 0.93756 0.95531 0.96150 0.97125 0.97946 0.99983 1.02271 1.02606 1.04391 1.05605 1.07645 1.11762 1.12528 1.13256 1.16530 1.19122 1.21263 1.22372 1.24533 1.27709 1.32367 1.33054 1.38698 1.45025 1.46837 1.52178 1.60637 1.70132 1.73822 1.78701 22.24472 22.30740 22.48836 22.50281 22.52776 22.55622 22.56268 22.58320 22.64022 22.64452 22.65820 22.68319 22.74932 22.76261 31.35586 31.54162 41.46765 41.50540 41.55326 41.56597 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85930 0.95012 0.89411 1.09394 1.08262 1.24123 0.28476 0.29508 0.45269 1.13252 0.85916 0.97104 0.87670 1.16083 1.16405 1.05416 0.33542 0.32402 0.39890 1.13276 0.85884 0.98973 0.93217 1.02624 1.21197 1.04987 0.27183 0.38911 0.35411 1.13275 0.85884 0.98676 0.94409 0.93589 1.21030 1.14389 0.20841 0.40252 0.40891 1.15908 0.83111 0.81615 0.78005 0.95062 1.04416 1.13540 0.09628 0.23720 0.44208 1.15965 0.83049 0.89086 0.65350 0.94135 0.99238 0.97859 0.05415 0.20562 0.27696 1.17439 0.81394 0.76269 0.36261 0.86709 0.89890 0.79831 -0.10991 -0.03480 0.16196 1.17438 0.81404 0.76529 0.32688 0.84410 0.90976 0.81679 -0.08379 -0.01119 0.12102 1.17427 0.81387 0.74529 0.49339 0.91289 0.87977 0.83674 -0.11067 -0.02495 0.22459 1.17431 0.81391 0.75663 0.40132 0.94040 0.79673 0.85410 -0.10180 0.01281 0.17014 1.17433 0.81408 0.75112 0.52563 0.94855 0.89108 0.79263 0.16918 0.07379 0.22965 1.17433 0.81408 0.75181 0.53048 0.94280 0.88309 0.80565 0.11517 0.13342 0.19821 1.17441 0.81398 0.75621 0.56848 0.94741 0.91103 0.74544 0.16101 0.02559 0.20209 1.17439 0.81402 0.75742 0.56184 0.92067 0.90813 0.78365 0.10781 0.11867 0.18642 1.17444 0.81411 0.75863 0.53566 0.91618 0.92557 0.75456 -0.04018 0.15548 0.22628 1.17438 0.81417 0.75189 0.53316 0.92548 0.90961 0.78162 0.07217 0.05678 0.23097 1.17444 0.81409 0.75874 0.54355 0.91444 0.89622 0.78537 -0.02453 0.15787 0.20993 1.17437 0.81417 0.75214 0.53761 0.93672 0.87619 0.80467 0.11316 0.03216 0.19322 1.17459 0.81380 0.80056 0.25263 0.78948 0.91384 0.75068 0.06736 0.07446 0.16590 1.17437 0.81431 0.75231 0.67316 0.96207 0.70203 0.96327 0.19309 0.06696 0.19663 0.45332 0.12149 0.51503 0.20740 0.51430 0.20231 0.51151 0.21279 0.50658 0.20956 0.51524 0.25092 0.51481 0.24822 0.51485 0.24934 0.51402 0.24501 0.50955 0.24529 0.50919 0.24319 0.51299 0.25436 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286252 -0.276795 -0.216638 -0.232343 -0.492135 0.016447 0.304813 0.322711 0.054806 0.181452 -0.370040 -0.349042 -0.305643 -0.333023 -0.220728 -0.250231 -0.230124 -0.234421 0.196696 -0.498212 0.425188 0.277566 0.283384 0.275701 0.283852 0.233843 0.236969 0.235814 0.240965 0.245154 0.247625 0.232644 0.00000 -9.44146641e-01 1.95816687e+00 8.90961896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3998 4.9772 2.2646 5.9716 -97.2623 -112.1654 -117.9900 16.0986 6.6478 -6.8310 11.8769 -3.0262 -8.8507 16.0986 6.6478 -6.8310 -29.2473 53.0815 10.6439 -58.1946 8.8211 39.5624 -5.8355 5.5356 20.6216 10.4837 -4779.5803 -2190.9133 -495.0240 246.0147 70.3353 125.9578 -77.0038 -52.7886 10.7031 -1126.3814 -1007.4265 -449.3163 -71.6625 53.5628 50.9614 0 -949.8414682 7.314E-9 1.788E-4 8.8302152,-2.2499134,-6.5803018,11.9689079,4.9424643,-5.0787077 C01 [X(C14H12N2O4)] -0.9441466 1.9581669 0.8909619 @ -0.000078623 -0.000137980 0.000142020 0.000029228 -0.000209161 0.000208654 0.000250521 -0.000117154 -0.000060637 0.000236458 0.000132353 0.000100515 -0.000078360 0.000303210 -0.000023483 -0.000530546 -0.000584488 -0.000322074 0.000225974 -0.000122677 0.000109037 0.000136310 -0.000127286 -0.000119989 -0.000062554 -0.000029443 0.000048722 0.000127370 0.000947088 0.000471468 -0.000082822 0.000071327 -0.000006333 0.000122021 -0.000015503 0.000041012 0.000072069 0.000038916 0.000011470 -0.000119195 -0.000261073 -0.000140185 0.000017824 -0.000072050 -0.000009406 0.000030225 -0.000054230 0.000005776 0.000110921 -0.000074130 -0.000010820 -0.000099639 0.000202001 0.000106964 -0.000060024 0.000380338 -0.000454314 -0.000021285 0.000063429 -0.000018185 -0.000148017 -0.000175350 -0.000140087 -0.000029543 -0.000003077 -0.000035009 0.000018923 -0.000025526 0.000029177 -0.000017833 -0.000008906 0.000004282 0.000002662 0.000020832 0.000015870 -0.000006202 -0.000020537 0.000016024 0.000008843 -0.000010737 0.000027064 0.000000640 -0.000012938 -0.000010004 -0.000011888 0.000009159 -0.000026496 -0.000028758 -0.000037036 -0.000020422 -0.000013676 -0.000014404 0.000043507 -0.000001023 -0.000054966 0.000015880 260.1607999999998 AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292094 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28532.inp" -scrdir="/scratch/" chk=000292094-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 000292094 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000941 0.000178 0.009723 0.003238 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.772694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.9123885211 224 528 224 71 71 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 0 260.1607999999998 AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322585 0.000000 7.649270 5.389347 0.000000 5.397488 3.135131 2.279764 0.000000 4.282752 2.700082 4.233809 2.656847 0.000000 6.461615 4.233957 1.293753 1.304746 2.965869 0.000000 3.735711 2.966728 5.550345 3.891195 1.408911 4.312690 0.000000 5.601620 3.894558 3.686048 2.877060 1.396821 2.543917 2.514157 0.000000 2.397908 2.444112 6.475605 4.488351 2.470540 5.225426 1.441080 3.770394 0.000000 6.544250 4.512921 2.374814 2.381936 2.484320 1.463955 3.790072 1.441568 4.953271 0.000000 4.853602 4.380947 6.253631 4.951331 2.474841 5.116347 1.426500 3.050943 2.459826 4.359599 0.000000 6.338619 4.962546 4.805467 4.291442 2.469005 3.810116 3.046357 1.431922 4.353292 2.440117 3.076462 0.000000 2.737278 3.689979 7.801256 5.856414 3.761912 6.570555 2.473889 4.966393 1.421706 6.229667 2.815944 5.313550 0.000000 7.883739 5.873590 2.736190 3.622426 3.780009 2.448660 4.988231 2.496113 6.234950 1.419131 5.324249 2.817739 7.454311 0.000000 5.012667 5.161679 7.608104 6.204292 3.758768 6.474101 2.465870 4.443449 2.833387 5.764198 1.405024 4.336734 2.431588 6.709567 0.000000 4.139720 4.895872 8.309107 6.603159 4.274487 7.116589 2.865910 5.250642 2.465202 6.582135 2.452892 5.320333 1.404721 7.670847 1.417381 0.000000 7.694726 6.205171 4.982883 5.068311 3.753591 4.271724 4.436002 2.475803 5.754253 2.809999 4.329787 1.401363 6.694492 2.429904 5.526562 6.611231 0.000000 8.397229 6.609256 4.131075 4.813076 4.282083 3.750430 5.258902 2.885379 6.580677 2.448764 5.323323 2.455007 7.664236 1.399977 6.619961 7.694585 1.421042 0.000000 1.395270 1.263689 6.339890 4.129608 2.907521 5.124422 2.541392 4.241556 1.482872 5.165507 3.828102 5.079251 2.511874 6.517430 4.315530 3.811615 6.430291 7.067526 0.000000 1.482495 2.704219 7.979922 5.715753 5.214121 6.891672 4.965906 6.468525 3.755563 7.197874 6.201986 7.333579 4.214469 8.531536 6.469284 5.617392 8.625372 9.178717 2.431045 0.000000 3.919155 1.938146 3.911203 1.929551 1.039678 2.647101 2.091473 2.076684 2.646672 2.678033 3.355678 3.341720 4.047125 4.075088 4.530315 4.819719 4.520349 4.829083 2.538338 4.612493 0.000000 5.842632 5.069622 5.907626 4.997023 2.712041 4.885322 2.181704 2.785840 3.452107 3.963243 1.093090 2.587839 3.907687 4.715994 2.163043 3.437415 3.635427 4.592881 4.714348 7.132198 3.687318 0.000000 5.995773 5.007301 5.789065 4.981836 2.696754 4.707993 2.764593 2.177966 3.952459 3.433552 2.576729 1.092813 4.700515 3.909514 3.633524 4.583088 2.160246 3.439816 4.862937 7.115368 3.659460 2.277701 0.000000 2.327744 3.941471 8.558892 6.488002 4.627583 7.333144 3.451780 5.896673 2.160382 7.111422 3.908664 6.303110 1.092975 8.379014 3.431110 2.176438 7.690464 8.641899 2.686398 3.718147 4.739512 5.000190 5.688205 0.000000 8.627399 6.493526 2.344024 3.874967 4.638018 2.596524 5.912462 3.465243 7.107961 2.155685 6.306182 3.910266 8.370576 1.093216 7.697812 8.640529 3.437340 2.183518 7.265232 9.155662 4.763119 5.695552 5.002046 9.265515 0.000000 6.079210 6.236955 8.253030 7.051280 4.634709 7.189468 3.450579 5.112084 3.928728 6.385873 2.162423 4.802761 3.427345 7.182638 1.095717 2.183440 5.819646 6.948598 5.410526 7.544151 5.475073 2.476814 4.078067 4.343736 8.172052 0.000000 4.764138 5.839916 9.379783 7.668880 5.368677 8.198773 3.960112 6.325289 3.455738 7.662324 3.444710 6.315735 2.174247 8.725328 2.187133 1.094206 7.562782 8.692971 4.685261 6.207857 5.896365 4.340047 5.515666 2.517356 9.702720 2.523432 0.000000 8.343881 7.047140 6.052279 6.141589 4.625441 5.366643 5.096210 3.457938 6.372895 3.905050 4.789183 2.158359 7.163974 3.424235 5.813022 6.934597 1.095475 2.185259 7.152325 9.335882 5.458282 4.072794 2.473038 8.160877 4.351374 5.960076 7.799922 0.000000 9.470303 7.670951 4.771959 5.760562 5.375816 4.617381 6.331559 3.979139 7.659864 3.441699 6.316146 3.446058 8.717342 2.168998 7.568854 8.690863 2.191368 1.093770 8.149181 10.230612 5.906150 5.522224 4.341791 9.702755 2.528975 7.811102 9.662992 2.526774 0.000000 2.131325 2.691864 7.773531 5.580485 5.194555 6.696624 5.153301 6.309870 4.112373 6.967076 6.462346 7.136305 4.768435 8.224788 6.877004 6.151023 8.346843 8.853086 2.730180 1.102731 4.561422 7.323556 6.967613 4.408725 8.823214 7.963140 6.818143 9.045306 9.865708 0.000000 2.132089 2.675876 7.592789 5.350014 5.294076 6.605467 5.188435 6.557056 4.085926 7.122026 6.458977 7.586713 4.661681 8.488887 6.815680 6.045944 8.861233 9.279334 2.715585 1.102781 4.551772 7.330555 7.497859 4.245368 9.016588 7.888150 6.677385 9.661939 10.334474 1.796502 0.000000 2.056419 3.771694 9.072416 6.803819 6.180424 7.979596 5.776478 7.455091 4.453745 8.251248 6.907824 8.241054 4.604413 9.581768 6.985687 5.963704 9.552341 10.177672 3.309754 1.098830 5.647819 7.898252 7.928367 3.876634 10.231735 8.022766 6.384086 10.207387 11.230254 1.817132 1.818232 0.000000 C14H12N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:20,16,15,17,18,13,11,12,14,9,7,8,10,19,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s6s8;s7;s8;s9;s10;s11;s13s15;s12;s14s17;s1s2s9;s1;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5056346 0.2291839 0.1730190 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= 10440 NPrTT= 54412 LenC2= 9175 LenP2D= 29745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -949.383615263646 -949.421678617161 -0.038063353515 -947.219146001800 2.202532615362 -949.420064845201 -2.200918843401 -949.096118911908 0.323945933293 -949.818008173825 -0.721889261917 -949.818279353919 -0.000271180094 -949.838749825086 -0.020470471167 -949.841367237229 -0.002617412143 -949.841513427794 -0.000146190565 -949.841537025462 -0.000023597668 -949.841542279786 -0.000005254324 -949.841457259253 0.000085020532 -949.841417972331 0.000039286922 -949.841459875848 -0.000041903516 -949.841463498283 -0.000003622436 -949.841463951468 -0.000000453185 -949.841464013251 -0.000000061783 -949.841464033544 -0.000000020294 -949.841464034662 -0.000000001118 -949.841464034783 -0.000000000121 -949.841464034853 -0.000000000070 -949.841464034854 0.000000000000 -949.841464035 23 9.454326939244e+02 -5.166077614398e+03 1.796891067918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. 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= 25200 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= 1.10D-14 1.01D-09 XBig12= 1.25D+03 2.31D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 8.61D+02 8.35D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 1.92D+00 1.17D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.25D-03 2.88D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 2.71D-07 5.56D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 2.39D-11 8.61D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 5.62D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.170 -17.044 219.175 6.534 8.074 100.745 677.284 -77.777 489.758 -8.282 43.341 177.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2337.600S 2018-04-10T10:46:02.000+02:00 -18.81486 -18.78950 -18.78787 -18.76834 -14.19994 -14.04226 -10.03804 -9.98859 -9.97913 -9.97328 -9.95541 -9.94007 -9.93471 -9.93272 -9.92958 -9.92952 -9.92571 -9.92566 -9.92445 -9.91996 -1.09604 -1.01640 -0.94089 -0.93742 -0.89317 -0.81170 -0.78827 -0.74118 -0.72109 -0.70812 -0.68187 -0.66170 -0.63843 -0.59678 -0.58746 -0.56021 -0.54928 -0.52459 -0.50357 -0.48474 -0.48063 -0.47038 -0.45922 -0.44808 -0.43697 -0.43199 -0.42951 -0.42559 -0.41265 -0.41014 -0.40364 -0.39129 -0.38110 -0.37673 -0.36206 -0.35380 -0.34670 -0.34127 -0.33433 -0.32792 -0.31044 -0.30510 -0.26532 -0.25922 -0.25615 -0.25321 -0.24900 -0.24720 -0.23772 -0.22879 -0.19482 -0.12809 -0.09338 -0.06685 -0.04654 -0.03144 -0.00793 0.03582 0.05810 0.07365 0.08575 0.09184 0.09884 0.10448 0.11317 0.12201 0.12449 0.13062 0.13386 0.14712 0.14989 0.15468 0.16787 0.16968 0.17705 0.18553 0.19453 0.19875 0.20198 0.20979 0.21853 0.22653 0.23475 0.23743 0.24285 0.25269 0.25706 0.26096 0.26812 0.27098 0.27954 0.28656 0.29980 0.30629 0.31769 0.31901 0.32316 0.33384 0.34083 0.34465 0.34818 0.35327 0.35595 0.36350 0.36880 0.37742 0.38100 0.38478 0.38633 0.39270 0.40147 0.40666 0.40890 0.41898 0.43291 0.43891 0.45325 0.46635 0.47361 0.48514 0.49187 0.49653 0.51478 0.52415 0.53324 0.55023 0.55947 0.58263 0.58680 0.59902 0.60657 0.60943 0.61977 0.63036 0.63879 0.64260 0.66831 0.67843 0.68510 0.70259 0.71440 0.72946 0.73872 0.75967 0.79199 0.81813 0.82290 0.83629 0.86718 0.87114 0.89416 0.90839 0.91522 0.92297 0.93757 0.95531 0.96150 0.97125 0.97945 0.99983 1.02271 1.02606 1.04391 1.05605 1.07645 1.11763 1.12528 1.13256 1.16531 1.19121 1.21264 1.22372 1.24534 1.27709 1.32367 1.33054 1.38698 1.45025 1.46837 1.52178 1.60637 1.70132 1.73822 1.78701 22.24472 22.30740 22.48836 22.50281 22.52776 22.55622 22.56268 22.58320 22.64022 22.64452 22.65821 22.68319 22.74932 22.76261 31.35586 31.54162 41.46765 41.50540 41.55326 41.56597 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286254 -0.276799 -0.216638 -0.232345 -0.492133 0.016449 0.304774 0.322708 0.054859 0.181444 -0.370000 -0.349062 -0.305651 -0.333005 -0.220744 -0.250231 -0.230118 -0.234415 0.196694 -0.498210 0.425179 0.277552 0.283385 0.275699 0.283852 0.233848 0.236966 0.235811 0.240966 0.245153 0.247623 0.232645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.286254 -0.276799 -0.216638 -0.232345 -0.066953 0.016449 0.304774 0.322708 0.054859 0.181444 -0.092449 -0.065677 -0.029952 -0.049154 0.013103 -0.013265 0.005693 0.006551 0.196694 0.227211 0.00000 -9.17144655e-01 1.96903578e+00 8.95211514e-01 3.14169502e+02 -1.70435328e+01 2.19175386e+02 6.53412667e+00 8.07396687e+00 1.00744946e+02 -3.6775 -1.9467 -0.0008 -0.0008 -0.0006 5.3319 32.0750 38.5837 66.3525 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 32.0665 38.5737 66.3452 74.3136 88.2822 99.9496 122.5371 132.8412 155.9198 180.1777 197.1010 233.8142 260.7918 295.5821 318.8280 338.0633 378.8253 403.6059 424.8155 438.6377 487.6469 515.1178 524.6638 527.4389 575.8315 638.1311 650.7708 655.0807 669.1142 683.7463 721.5796 742.1059 758.8904 770.1483 778.6155 782.8155 792.0151 815.7591 862.6740 884.4178 892.0425 925.0565 966.4661 977.4889 989.4123 998.0613 1037.6746 1048.3856 1052.7626 1066.2801 1115.0165 1132.6905 1143.0022 1149.8835 1172.6229 1179.8027 1203.5602 1226.4098 1230.3432 1264.4736 1303.2715 1324.1928 1346.2235 1368.8817 1389.7647 1424.8805 1433.7375 1442.0474 1451.6315 1463.1437 1466.8804 1479.3830 1512.2435 1567.9257 1582.3666 1592.5655 1616.1409 1626.7828 3007.0023 3109.9302 3135.9266 3140.9637 3151.0899 3157.0870 3162.5306 3168.7521 3175.0828 3183.6725 3185.6746 3233.3280 5.8120 7.2666 5.3340 5.2756 5.6111 1.4500 2.7246 4.3314 4.4422 5.0540 6.0160 5.4663 5.5269 5.9635 5.3492 5.6982 9.0156 8.3461 3.8362 3.8202 5.9263 3.6914 3.4607 6.2829 6.1044 5.9899 7.0826 6.1447 5.2405 5.4830 3.6872 2.1762 3.1676 1.5483 1.7496 1.9038 6.3354 5.0989 1.4392 4.6262 1.3818 7.1904 1.3613 1.3504 1.3330 1.3098 2.6063 2.7569 3.8179 3.3036 1.2621 1.8254 1.9292 1.5049 1.1463 1.0780 5.1632 2.2001 1.7446 2.4454 1.7206 3.1517 3.1439 4.0965 7.5870 1.3078 2.7726 2.3735 1.0494 1.1363 2.1258 2.7444 2.6345 7.1765 4.6655 5.0288 5.7027 5.4194 1.0294 1.1046 1.0868 1.0872 1.1050 1.0906 1.0902 1.0955 1.0942 1.0978 1.0989 1.0786 0.0035 0.0064 0.0138 0.0172 0.0258 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