Gaussian 09 GINC-KIMIK2026 CBGUSER 000129935 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1722999999999 0 1 AuxInfo=1/0/N:14,15,11,13,8,12,10,9,16,7,6,2,3,4,5,1/CRV:4.3,6.3,7.3,9.3,13.1,15.1/rA:28SOO1OO1NNCCC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s3s6s8;s2s8;s6;s1s12;s11;s7s13;s4s5s12;s8;s9;s11;s14;s14;s14;s15;s15;s2;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19363.inp" -scrdir="/scratch/" chk=000129935.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129935 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 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 (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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 11 11 12 12 13 14 14 14 15 15 9 13 11 25 10 16 28 16 9 10 12 15 26 27 9 10 11 17 18 14 19 13 16 15 20 21 22 23 24 1.8308 1.7602 1.4269 0.9725 1.2105 1.3506 0.981 1.2199 1.4711 1.3657 1.3712 1.4384 1.0188 1.0189 1.5388 1.548 1.512 1.101 1.095 1.5238 1.0962 1.3442 1.4611 1.4921 1.0955 1.0931 1.0958 1.0959 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 16 9 9 10 15 15 26 9 9 9 10 10 11 1 1 1 6 6 8 3 3 6 2 2 2 8 8 14 6 6 13 1 1 12 11 11 11 20 20 21 7 7 7 13 13 23 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 13 25 28 10 12 12 26 27 27 10 11 17 11 17 17 6 8 18 8 18 18 6 8 8 8 14 19 14 19 19 13 16 16 12 15 15 20 21 22 21 22 22 13 23 24 23 24 24 5 12 12 91.3774 107.4442 112.0543 95.7858 114.2587 125.2312 110.8332 110.7408 106.9975 86.0297 120.4491 113.4386 114.4203 110.334 110.0157 104.8968 117.1758 115.0113 87.3111 112.1484 116.0283 132.969 135.8561 90.7913 109.3561 109.1135 107.4086 111.154 111.0961 108.6188 115.8226 118.9247 125.1899 111.8097 118.7263 129.3877 110.2523 112.1644 110.9533 108.1597 106.717 108.3975 109.1334 110.2072 109.7099 111.1256 110.8484 105.777 125.5911 109.7434 124.6655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 9 9 25 25 25 28 28 10 10 10 12 12 12 9 9 12 12 9 9 10 10 26 26 26 27 27 27 10 10 10 11 11 11 17 17 17 9 9 11 11 17 17 9 9 9 10 10 10 17 17 17 2 2 2 8 8 8 19 19 19 6 6 16 16 6 6 13 13 1 1 1 12 12 12 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 13 13 11 11 11 16 16 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 6 8 18 12 15 8 14 19 5 12 1 8 18 1 8 18 3 8 3 8 13 16 13 16 13 23 24 13 23 24 1 6 18 1 6 18 1 6 18 3 6 3 6 3 6 2 14 19 2 14 19 2 14 19 20 21 22 20 21 22 20 21 22 1 15 1 15 4 5 4 5 7 23 24 7 23 24 12.0554 106.7592 -111.6277 -9.0032 173.8781 61.0871 -177.1402 -59.5739 0.0215 -179.9872 119.7013 2.2733 -114.8033 -13.2716 -130.6996 112.2238 -175.7972 -2.2576 -50.5485 122.9911 7.5703 -175.1616 -109.4069 67.8612 59.6047 -178.1053 -62.0257 -58.9863 63.3038 179.3833 -107.3781 -2.0001 111.3962 136.523 -118.0991 -4.7028 3.0826 108.4605 -138.1432 175.3633 2.1523 -62.8748 123.9142 61.8164 -111.3946 -77.5689 161.896 40.8174 -177.8631 61.6017 -59.4768 57.2773 -63.2579 175.6636 52.6659 173.2642 -65.3423 173.3441 -66.0576 55.336 -64.1342 56.4641 177.8577 2.6724 179.4027 -174.4017 2.3287 33.0271 -146.9815 -149.9822 30.0093 87.301 -34.4349 -151.7609 -89.2371 149.027 31.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 7034 LenP2D= 23185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.14D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00472 0.00611 0.00672 0.00848 0.01259 0.01308 0.01462 0.01605 0.01823 0.02258 0.02392 0.02791 0.03183 0.03225 0.04106 0.04528 0.05214 0.05233 0.05442 0.05658 0.05783 0.05907 0.06271 0.06542 0.07295 0.07375 0.07594 0.08540 0.10412 0.10776 0.13631 0.15825 0.15972 0.15983 0.16028 0.16054 0.16088 0.16387 0.16516 0.19340 0.20006 0.21146 0.21565 0.22309 0.24921 0.24929 0.25030 0.25096 0.25731 0.26669 0.26983 0.30139 0.30798 0.31485 0.33057 0.33596 0.34118 0.34126 0.34174 0.34199 0.34228 0.34257 0.34465 0.36873 0.38657 0.40809 0.42362 0.44084 0.44579 0.45226 0.48270 0.51367 0.53083 0.54295 0.56674 0.92906 0.99517 RFO step: Lambda=-1.24485991D-06. 1 2 3 0.00125278 0.00000155 0.00000000 0.00000287 0.00000250 0.00000250 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.65704 3.47301 2.79405 1.87380 2.33953 2.64069 1.88055 2.38864 2.80077 2.72605 2.70872 2.77623 1.93967 1.93546 2.95481 2.96604 2.91583 2.08480 2.08206 2.89228 2.10266 2.62481 2.76694 2.88893 2.08359 2.08534 2.08677 2.08792 2.08820 1.56273 1.91822 1.89817 1.62895 2.02598 2.30507 1.96152 2.00497 1.98335 1.49284 2.05364 1.97631 2.05629 1.94455 1.91088 1.80961 2.10928 1.86774 1.56836 2.01646 2.06196 2.31182 2.38163 1.58973 1.91814 1.85266 1.92168 1.94835 1.90176 1.92100 1.97255 2.13297 2.17737 1.97702 2.06525 2.24032 1.91997 1.93292 1.91927 1.90711 1.88816 1.89565 2.00104 1.91327 1.88148 1.90644 1.88875 1.86808 2.13055 1.95572 2.19687 0.29290 2.00670 -1.84648 -0.15946 3.01621 1.21842 -2.95529 -0.87658 0.04470 -3.08807 2.06645 -0.05968 -2.17913 -0.39228 -2.51840 1.64533 -3.08548 0.05946 -0.81262 2.33232 0.30354 -2.86282 -1.82467 1.29216 1.25218 -2.87980 -0.85219 -1.05143 1.09977 3.12738 -1.79351 0.05492 2.13499 2.40962 -2.02513 0.05493 0.15093 1.99936 -2.20376 3.08874 -0.05644 -1.11689 2.02112 1.11254 -2.03264 -1.31044 2.92192 0.79661 -3.05934 1.17302 -0.95229 0.97846 -1.07236 3.08551 1.08904 -3.08410 -0.98882 -3.10427 -0.99422 1.10105 -0.99011 1.11994 -3.06797 -0.03740 3.06594 3.12969 -0.05016 0.18546 -2.94691 -2.98387 0.16694 1.96374 -0.19112 -2.21910 -1.13792 2.99040 0.96242 -0.00016 0.00017 0.00000 -0.00008 -0.00020 0.00001 -0.00007 0.00012 -0.00009 0.00013 -0.00001 -0.00009 -0.00005 -0.00008 -0.00003 -0.00021 -0.00010 -0.00002 -0.00003 -0.00002 -0.00006 0.00002 -0.00013 -0.00001 -0.00002 -0.00003 -0.00001 -0.00007 -0.00004 0.00001 -0.00004 -0.00007 -0.00002 0.00003 -0.00002 -0.00009 -0.00002 0.00011 0.00006 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00007 0.00003 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00032 0.00032 -0.00008 -0.00022 0.00030 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00006 0.00005 0.00003 0.00002 0.00001 -0.00011 -0.00005 0.00015 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 0.00004 -0.00001 -0.00007 0.00002 -0.00002 -0.00007 0.00040 0.00003 0.00002 0.00003 0.00008 0.00004 0.00007 0.00000 0.00019 0.00010 0.00011 -0.00008 -0.00005 0.00006 -0.00020 -0.00005 0.00002 0.00001 -0.00004 -0.00003 0.00000 -0.00010 -0.00005 -0.00003 -0.00001 -0.00002 -0.00011 -0.00001 0.00001 -0.00010 -0.00006 0.00001 0.00004 0.00000 -0.00010 0.00015 0.00022 0.00012 -0.00014 -0.00008 0.00018 -0.00013 0.00006 0.00015 0.00015 -0.00021 -0.00007 -0.00014 0.00013 -0.00002 0.00006 -0.00004 -0.00008 -0.00006 -0.00002 0.00007 0.00009 0.00000 0.00000 -0.00017 0.00014 -0.00002 -0.00006 0.00009 -0.00006 -0.00004 -0.00004 0.00003 0.00010 0.00001 -0.00018 -0.00016 0.00006 -0.00001 0.00009 0.00024 -0.00015 0.00006 0.00005 -0.00058 -0.00052 -0.00039 0.00073 0.00034 -0.00042 -0.00043 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0.00018 -0.00001 0.00017 -0.00005 0.00001 -0.00012 0.00010 -0.00039 0.00025 0.00006 0.00013 -0.00007 0.00002 0.00011 -0.00077 0.00068 -0.00017 -0.00060 0.00078 0.00006 -0.00001 0.00009 -0.00005 -0.00002 -0.00006 0.00007 -0.00044 0.00026 -0.00015 0.00022 0.00007 -0.00023 -0.00006 0.00029 0.00032 0.00028 -0.00004 -0.00053 -0.00085 0.00434 0.00443 0.00463 -0.00005 0.00017 -0.00082 -0.00044 -0.00042 0.00000 0.00038 0.00039 0.00104 0.00044 0.00017 -0.00042 -0.00043 0.00018 0.00064 0.00125 -0.00042 -0.00092 -0.00092 -0.00156 -0.00206 -0.00206 0.00031 0.00042 0.00059 -0.00010 0.00001 0.00018 0.00037 0.00047 0.00065 -0.00106 -0.00043 -0.00088 -0.00024 -0.00073 -0.00010 0.00108 0.00094 0.00087 0.00075 0.00061 0.00054 0.00053 0.00039 0.00032 0.00110 0.00106 0.00103 0.00085 0.00082 0.00079 0.00086 0.00083 0.00080 0.00061 0.00093 0.00001 0.00033 -0.00137 -0.00114 -0.00070 -0.00047 0.00305 0.00370 0.00358 0.00270 0.00335 0.00323 -0.00058 0.00062 0.00011 -0.00010 -0.00007 0.00012 -0.00006 0.00019 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0.00017 0.00103 0.00098 0.00081 0.00052 0.00047 0.00030 0.00028 0.00023 0.00006 0.00077 0.00071 0.00064 0.00043 0.00037 0.00030 0.00061 0.00054 0.00048 -0.00004 0.00072 0.00002 0.00079 -0.00102 -0.00150 -0.00107 -0.00156 0.00153 0.00254 0.00209 0.00073 0.00173 0.00128 3.65646 3.47363 2.79416 1.87370 2.33946 2.64081 1.88049 2.38883 2.80080 2.72638 2.70903 2.77617 1.93963 1.93534 2.95473 2.96531 2.91562 2.08477 2.08199 2.89231 2.10250 2.62478 2.76658 2.88901 2.08352 2.08528 2.08674 2.08775 2.08812 1.56279 1.91812 1.89768 1.62874 2.02585 2.30468 1.96150 2.00510 1.98431 1.49303 2.05357 1.97589 2.05677 1.94446 1.91081 1.80990 2.10905 1.86770 1.56828 2.01648 2.06203 2.31181 2.38158 1.58979 1.91768 1.85285 1.92172 1.94855 1.90178 1.92103 1.97266 2.13204 2.17820 1.97683 2.06459 2.24119 1.91996 1.93287 1.91932 1.90709 1.88824 1.89560 2.00092 1.91267 1.88179 1.90628 1.88905 1.86840 2.13019 1.95573 2.19723 0.29264 2.00645 -1.84691 -0.15926 3.01570 1.22233 -2.95129 -0.87242 0.04567 -3.08758 2.06602 -0.05988 -2.17939 -0.39192 -2.51783 1.64585 -3.08462 0.05968 -0.81255 2.33175 0.30325 -2.86314 -1.82396 1.29283 1.25204 -2.88072 -0.85287 -1.05310 1.09733 3.12517 -1.79356 0.05513 2.13520 2.40892 -2.02557 0.05450 0.15083 1.99952 -2.20359 3.08785 -0.05664 -1.11766 2.02103 1.11202 -2.03247 -1.30941 2.92290 0.79742 -3.05882 1.17349 -0.95199 0.97874 -1.07214 3.08557 1.08982 -3.08339 -0.98818 -3.10383 -0.99385 1.10136 -0.98950 1.12048 -3.06750 -0.03744 3.06666 3.12972 -0.04937 0.18444 -2.94841 -2.98494 0.16538 1.96528 -0.18858 -2.21701 -1.13720 2.99213 0.96370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000068 0.006573 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343574e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 11 11 12 12 13 14 14 14 15 15 9 13 11 25 10 16 28 16 9 10 12 15 26 27 9 10 11 17 18 14 19 13 16 15 20 21 22 23 24 1.9352 1.8378 1.4785 0.9916 1.238 1.3974 0.9951 1.264 1.4821 1.4426 1.4334 1.4691 1.0264 1.0242 1.5636 1.5696 1.543 1.1032 1.1018 1.5305 1.1127 1.389 1.4642 1.5288 1.1026 1.1035 1.1043 1.1049 1.105 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 11 16 9 9 10 15 15 26 9 9 9 10 10 11 1 1 1 6 6 8 3 3 6 2 2 2 8 8 14 6 6 13 1 1 12 11 11 11 20 20 21 7 7 7 13 13 23 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 13 25 28 10 12 12 26 27 27 10 11 17 11 17 17 6 8 18 8 18 18 6 8 8 8 14 19 14 19 19 13 16 16 12 15 15 20 21 22 21 22 22 13 23 24 23 24 24 5 12 12 89.5378 109.9057 108.7569 93.332 116.0803 132.0707 112.3867 114.8761 113.6376 85.5331 117.6649 113.2341 117.8165 111.4145 109.4852 103.6827 120.853 107.0134 89.8602 115.5346 118.1413 132.4576 136.4575 91.0846 109.9016 106.1498 110.1039 111.6321 108.9627 110.0653 113.0188 122.2103 124.7542 113.2746 118.3303 128.3608 110.0059 110.7483 109.966 109.2696 108.1838 108.6129 114.6511 109.6223 107.8007 109.2311 108.2172 107.0332 122.0716 112.0546 125.8716 -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 = -0.0001|-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 = 0.0|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 13 9 9 25 25 25 28 28 10 10 10 12 12 12 9 9 12 12 9 9 10 10 26 26 26 27 27 27 10 10 10 11 11 11 17 17 17 9 9 11 11 17 17 9 9 9 10 10 10 17 17 17 2 2 2 8 8 8 19 19 19 6 6 16 16 6 6 13 13 1 1 1 12 12 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 9 9 9 13 13 11 11 11 16 16 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 6 8 18 12 15 8 14 19 5 12 1 8 18 1 8 18 3 8 3 8 13 16 13 16 13 23 24 13 23 24 1 6 18 1 6 18 1 6 18 3 6 3 6 3 6 2 14 19 2 14 19 2 14 19 20 21 22 20 21 22 20 21 22 1 15 1 15 4 5 4 5 7 23 24 7 23 16.7822 114.9752 -105.7957 -9.1366 172.8159 69.8102 -169.3258 -50.2246 2.5611 -176.9336 118.3988 -3.4193 -124.8549 -22.4758 -144.2938 94.2706 -176.7849 3.4069 -46.5596 133.6322 17.3913 -164.0276 -104.5458 74.0354 71.7446 -165.0004 -48.8267 -60.2428 63.0122 179.1858 -102.7607 3.1466 122.3257 138.0611 -116.0316 3.1475 8.6475 114.5547 -126.2662 176.9719 -3.2335 -63.9931 115.8015 63.7436 -116.4618 -75.0828 167.4139 45.6427 -175.2874 67.2093 -54.562 56.0614 -61.4419 176.7869 62.3976 -176.7058 -56.6553 -177.8614 -56.9648 63.0857 -56.729 64.1676 -175.7819 -2.1429 175.6652 179.3183 -2.8737 10.626 -168.8456 -170.9634 9.565 112.5141 -10.9504 -127.1448 -65.1983 171.3372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 232.1722999999999 AuxInfo=1/0/N:14,15,11,13,8,12,10,9,16,7,6,2,3,4,5,1/CRV:4.3,6.3,7.3,9.3,13.1,15.1/rA:28SOO1OO1NNCCC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s3s6s8;s2s8;s6;s1s12;s11;s7s13;s4s5s12;s8;s9;s11;s14;s14;s14;s15;s15;s2;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368360 0.000000 4.496814 4.615538 0.000000 4.816947 6.793540 3.319538 0.000000 4.651537 7.641844 4.119135 2.286942 0.000000 2.626945 4.274953 2.363044 2.675339 3.522586 0.000000 3.453353 7.420474 5.560577 5.013749 3.278919 4.418057 0.000000 2.879832 2.398408 2.559427 4.610642 5.268082 2.078418 5.395250 0.000000 1.830815 3.232247 3.314163 4.084012 4.738981 1.471110 4.734953 1.538850 0.000000 3.418039 3.805474 1.210460 3.280553 4.106503 1.365718 5.079280 1.547981 2.105809 0.000000 4.159380 1.426891 3.286300 5.591164 6.599979 3.265407 6.903063 1.512017 2.648120 2.572500 0.000000 2.581360 5.459701 3.109561 2.300499 2.377102 1.371216 3.289664 3.206631 2.387880 2.430237 4.555273 0.000000 1.760190 5.643325 4.157512 3.533893 2.981180 2.300657 2.387996 3.604907 2.570035 3.337441 5.037749 1.344247 0.000000 5.350930 2.404543 3.230071 6.150504 7.121360 4.177777 7.652939 2.504202 3.929234 3.066129 1.523785 5.410213 6.036804 0.000000 2.801685 7.014091 5.410013 4.341382 3.082395 3.747390 1.438417 5.033077 4.022674 4.733719 6.490510 2.564979 1.492142 7.450768 0.000000 4.005934 6.674875 3.349724 1.350616 1.219893 2.439903 3.676244 4.348749 3.747976 3.164998 5.599998 1.461117 2.491112 6.222693 3.133762 0.000000 2.881005 2.637236 2.964796 5.250495 5.481170 2.785626 5.107290 1.101048 2.219972 2.189310 2.153637 3.602865 3.740198 2.777472 5.011780 4.752129 0.000000 2.499256 3.227996 4.025416 4.449555 5.440345 2.139617 5.582908 2.246351 1.095047 2.849237 2.805425 3.088700 3.290272 4.245611 4.676236 4.355971 3.083493 0.000000 4.550274 2.042928 3.546521 5.387669 6.735868 3.311286 7.375786 2.163549 2.822962 2.837828 1.096180 4.673667 5.293591 2.142455 6.780837 5.629692 3.072508 2.614117 0.000000 6.238861 2.609821 4.237604 7.067624 8.170955 5.135299 8.708965 3.452452 4.779813 4.093702 2.162769 6.417423 7.034199 1.095456 8.466162 7.235249 3.738593 4.917632 2.505924 0.000000 5.684235 3.365958 2.606331 5.584594 6.684157 4.032403 7.661038 2.830917 4.171026 2.799211 2.184849 5.226054 6.059288 1.093098 7.464311 5.802347 3.239490 4.527285 2.483639 1.772370 0.000000 5.383264 2.718773 3.454725 6.582809 7.222999 4.544253 7.441313 2.729857 4.259010 3.374029 2.171825 5.626461 6.115569 1.095766 7.434927 6.459010 2.549881 4.773095 3.063307 1.758204 1.775281 0.000000 2.880042 7.244870 6.272809 5.224438 4.136563 4.406859 2.087825 5.518489 4.369053 5.466762 6.911693 3.384352 2.146201 8.002041 1.095891 4.111915 5.478303 4.875877 7.189578 8.967575 8.132535 7.990931 0.000000 3.695402 7.779076 5.733524 4.010116 2.660885 4.107875 2.081228 5.704935 4.642434 5.168962 7.132007 2.792430 2.142328 8.068517 1.095326 2.887327 5.816815 5.193700 7.301595 9.087793 7.961637 8.136777 1.747414 0.000000 3.914526 0.972531 4.976564 6.712201 7.558692 4.145835 7.191216 2.557840 2.895150 3.995261 1.952903 5.260409 5.310567 3.243287 6.644896 6.564407 2.904966 2.678522 2.271490 3.499123 4.098834 3.605520 6.756857 7.406796 0.000000 3.859117 7.460909 4.999030 4.536009 2.618548 4.233745 1.018781 5.278256 4.814223 4.722197 6.783520 3.099056 2.603634 7.368299 2.036987 3.190504 5.003515 5.735110 7.260830 8.451991 7.253707 7.143382 2.944661 2.399659 7.345740 0.000000 3.129647 6.923250 5.556666 5.569077 4.026398 4.494676 1.018870 5.072511 4.555815 5.010941 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6.556226 3.228541 4.459067 7.153300 5.082580 1.958912 6.409531 5.554129 6.157329 7.901662 6.493441 7.789602 6.148893 4.834767 7.789316 4.467824 5.715791 0.000000 0.7938387 0.3073659 0.2445992 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6949 LenP2D= 22721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.40D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.12611007960 -1156.53704708748 0.589062992118 -1157.33020657733 -0.793159489850 -1157.48050639443 -0.150299817098 -1157.50209349803 -0.021587103600 -1157.52741484933 -0.025321351298 -1157.52924422654 -0.001829377214 -1157.52932295375 -0.000078727204 -1157.52934872444 -0.000025770688 -1157.52935156276 -0.000002838320 -1157.52931393038 0.000037632376 -1157.52931350236 0.000000428024 -1157.52931422347 -0.000000721112 -1157.52931435801 -0.000000134539 -1157.52931439811 -0.000000040101 -1157.52931439962 -0.000000001509 -1157.52931439987 -0.000000000251 -1157.52931439992 -0.000000000051 -1157.52931439990 0.000000000024 -1157.52931440 19 1.154760178500e+03 -5.316554090943e+03 1.707630505256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04711686e-01 -4.24364795e-01 1.13277378e+00 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012945880 -0.050794629 0.005117744 -0.023909250 -0.018429031 -0.010892602 0.001414898 0.044419234 -0.025444648 -0.013034989 0.022879185 0.020804798 0.050126757 0.006090116 -0.031706958 0.010947380 -0.002534665 0.033664923 0.005808890 -0.005266839 -0.027109130 -0.021182700 0.013250727 -0.009634310 -0.017841845 0.007081729 0.002481834 -0.028314671 -0.025415077 -0.012625040 -0.000043374 0.014086047 -0.003253024 0.038948907 0.030170465 0.007479047 0.019138234 -0.005609615 0.006828770 -0.006536995 -0.002842497 -0.002073877 0.003308955 0.002358852 0.017078719 -0.027596346 -0.025348050 0.015567195 -0.000567967 -0.002081296 -0.000112160 0.000512640 -0.008303616 0.004442713 0.005121541 0.009802288 0.009512956 -0.005223388 -0.000380419 0.003273891 0.004571968 0.004023161 0.000427949 0.001891643 -0.002472342 -0.005330036 -0.000725235 -0.005651736 0.001791205 0.002064554 0.004972567 0.001123648 0.002964655 -0.013819057 0.011284421 0.007248713 0.010868750 -0.003446099 -0.001789401 -0.011011253 -0.006251834 0.005642305 0.009957000 -0.003000095 0.050794629 0.016296271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1157.56966523041 -1157.56974287920 -0.000077648794 -1157.56973582541 0.000007053784 -1157.56974405410 -0.000008228690 -1157.56976425718 -0.000020203076 -1157.56976432831 -0.000000071133 -1157.56976431216 0.000000016157 -1157.56976451236 -0.000000200198 -1157.56976454596 -0.000000033602 -1157.56976454597 -0.000000000015 -1157.56976454613 -0.000000000153 -1157.56976454612 0.000000000002 -1157.56976454613 -0.000000000005 -1157.56976455 13 1.153110321745e+03 -5.230623050502e+03 1.665939157095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.128828 -18.818245 -18.777182 -18.776986 -18.774276 -14.066749 -13.982984 -10.052870 -10.029856 -10.003636 -9.978835 -9.978296 -9.977284 -9.952788 -9.946984 -9.892113 -7.729614 -5.752125 -5.748036 -5.739717 -1.024938 -0.987984 -0.944297 -0.942982 -0.930342 -0.820814 -0.783010 -0.745736 -0.711992 -0.659943 -0.646349 -0.601183 -0.599050 -0.567904 -0.536518 -0.508880 -0.490291 -0.469467 -0.461660 -0.448667 -0.438873 -0.426496 -0.413619 -0.410698 -0.402442 -0.396123 -0.379035 -0.374492 -0.366412 -0.354689 -0.349341 -0.345570 -0.337220 -0.332064 -0.325255 -0.309125 -0.294969 -0.281935 -0.263768 -0.249382 -0.246888 -0.234526 -0.208479 -0.188928 -0.108024 -0.063190 -0.055595 -0.018431 0.009357 0.016163 0.035133 0.061538 0.078607 0.085049 0.086696 0.098173 0.111691 0.115197 0.117535 0.125967 0.138457 0.148098 0.150290 0.159379 0.167241 0.181436 0.185315 0.187343 0.199781 0.208131 0.221032 0.224346 0.225699 0.239255 0.252973 0.272815 0.276029 0.279682 0.294603 0.299067 0.307686 0.318253 0.323346 0.330632 0.336831 0.344650 0.356435 0.370285 0.381050 0.389280 0.406845 0.421395 0.433112 0.437088 0.440086 0.449392 0.451755 0.474447 0.480928 0.491126 0.513133 0.517081 0.536016 0.545155 0.558916 0.596714 0.607903 0.611979 0.634418 0.649509 0.662987 0.691388 0.704167 0.710492 0.727126 0.736880 0.760582 0.782020 0.789993 0.797840 0.814079 0.835187 0.848039 0.860851 0.882325 0.898636 0.913733 0.927393 0.964041 0.967830 0.980905 0.990714 1.012698 1.028669 1.039536 1.051681 1.087340 1.097220 1.118385 1.127983 1.150474 1.176192 1.204180 1.227016 1.288501 1.360167 1.369013 1.498211 1.612382 1.649413 1.684302 1.727915 5.096421 5.111056 5.210508 7.417150 22.281145 22.405870 22.478947 22.528582 22.551230 22.588902 22.629900 22.637218 22.681831 31.455071 31.499031 41.456485 41.476658 41.523275 41.540269 191.669099 121.096030 29.115899 29.116736 29.118566 29.117291 22.044268 22.049436 15.956890 15.956514 15.957783 15.955566 15.954697 15.960860 15.958848 15.954931 15.955687 18.393083 17.454756 17.460079 17.472363 2.491569 2.477039 2.492833 2.833076 2.036209 1.730947 1.715805 1.984852 1.680689 1.655111 1.706208 1.916941 1.723858 1.615332 1.432878 1.819114 1.486609 1.248378 1.456173 1.441554 1.814499 1.985510 1.843716 1.467870 1.539311 1.405801 1.799809 1.855168 1.450426 1.628934 2.139168 1.378119 1.588381 1.745207 1.317354 1.553082 1.983479 2.385493 2.003667 2.307981 2.362002 2.298741 1.920677 1.785309 1.931132 2.200337 2.034488 2.141610 2.240912 1.696583 1.571123 1.856482 1.387308 1.769776 1.825260 1.613868 1.205098 1.380402 1.376733 1.638813 1.805972 1.858536 2.051442 1.364429 1.691244 1.498934 1.474823 1.665292 1.537640 1.824992 1.639548 2.018619 1.779029 1.306589 1.419084 1.408058 1.465335 1.665092 1.734215 1.708224 1.892739 1.907321 1.833907 1.880245 1.903281 1.889125 1.716330 2.360691 1.924917 2.031060 2.556120 2.331026 2.023641 2.104679 2.306310 1.784406 2.022008 2.290889 1.700666 2.287723 3.010506 2.333148 2.934335 2.516031 2.626759 2.453294 2.418195 2.146126 2.337533 2.589336 2.325350 2.423617 2.482077 2.349307 2.505251 2.432367 2.618576 2.688261 2.680284 2.714970 2.675841 2.812244 2.870857 2.898788 2.626016 3.018724 3.040828 3.048352 3.086546 2.853626 2.779670 2.772033 3.043769 2.909348 2.936524 2.766633 2.939701 2.681019 2.673743 2.852350 3.030692 2.748045 3.139578 2.887709 2.969419 3.100768 3.179268 4.142160 4.873009 4.828722 5.022510 5.218019 13.841399 13.888171 13.857836 29.763324 57.411045 57.413623 57.402448 57.399492 57.404117 57.389812 57.377888 57.387913 57.396479 80.074227 80.074167 105.852992 105.850638 105.843481 105.841419 495.260028 1.153110321745D+03 PT1983.500S Tue Jul 4 23:57:52 2017 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.289216 -0.418092 -0.147928 -0.386916 -0.227986 -0.077582 -0.471784 -0.191851 -0.596922 0.064640 -0.074528 0.325644 -0.293503 -0.717108 -0.512602 0.104503 0.322458 0.308695 0.203601 0.237606 0.256387 0.223945 0.243540 0.256105 0.338477 0.296099 0.257907 0.387978 0.00000 -14.06675 -13.98298 -10.05287 -10.02986 -10.00364 -9.97883 -9.97830 -9.97728 -9.95279 -9.94698 -9.89211 -7.72961 -5.75212 -5.74804 -5.73972 -1.02494 -0.98798 -0.94430 -0.94298 -0.93034 -0.82081 -0.78301 -0.74574 -0.71199 -0.65994 -0.64635 -0.60118 -0.59905 -0.56790 -0.53652 -0.50888 -0.49029 -0.46947 -0.46166 -0.44867 -0.43887 -0.42650 -0.41362 -0.41070 -0.40244 -0.39612 -0.37903 -0.37449 -0.36641 -0.35469 -0.34934 -0.34557 -0.33722 -0.33206 -0.32526 -0.30912 -0.29497 -0.28194 -0.26377 -0.24938 -0.24689 -0.23453 -0.20848 -0.18893 -0.10802 -0.06319 -0.05560 -0.01843 0.00936 0.01616 0.03513 0.06154 0.07861 0.08505 0.08670 0.09817 0.11169 0.11520 0.11754 0.12597 0.13846 0.14810 0.15029 0.15938 0.16724 0.18144 0.18531 0.18734 0.19978 0.20813 0.22103 0.22435 0.22570 0.23925 0.25297 0.27281 0.27603 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74109 1.22727 0.97882 1.00694 1.08555 0.88297 1.78919 1.79624 1.80870 0.21243 0.21124 0.20935 0.57897 0.67141 0.82927 0.33455 0.53001 0.86580 1.13239 0.85943 0.94828 0.92158 1.19462 1.06552 1.16606 0.45814 0.31896 0.37265 1.13255 0.85912 0.98260 0.84391 1.24321 1.06369 1.06467 0.41158 0.25912 0.29965 1.13237 0.85935 0.95564 0.89504 1.19163 0.99270 1.25752 0.40701 0.21388 0.49958 1.13252 0.85919 0.97091 0.86959 1.03695 1.28880 1.05289 0.21280 0.45978 0.39309 1.15941 0.83070 0.83944 0.75863 0.94619 1.00542 1.07532 0.07565 0.17927 0.28518 1.15931 0.83119 0.83790 0.74491 1.12071 1.05235 0.90344 0.44974 0.29850 0.13733 1.17438 0.81393 0.73535 0.59093 0.88310 0.85510 0.88068 -0.03501 0.13228 0.12457 1.17450 0.81396 0.72522 0.78216 0.84778 0.74222 0.94642 0.10292 0.07387 0.29768 1.17465 0.81394 0.79227 0.31656 0.83966 0.84260 0.76310 0.14354 0.09346 0.12840 1.17448 0.81409 0.74608 0.55534 0.83748 0.76981 0.92394 0.05116 0.01635 0.18723 1.17426 0.81412 0.75328 0.31536 0.80019 0.91300 0.89714 -0.07492 -0.13643 0.20371 1.17465 0.81375 0.75701 0.68684 0.87604 0.87779 0.74166 0.02187 0.00587 0.27002 1.17421 0.81431 0.72623 0.69147 0.90664 0.92070 0.89745 0.18600 0.20484 0.17204 1.17430 0.81425 0.73044 0.66392 0.84169 0.94357 0.85896 0.10782 0.21292 0.11999 1.17458 0.81388 0.80146 0.23040 0.86815 0.83517 0.75302 0.10251 0.12358 0.17204 0.50612 0.19306 0.51366 0.19792 0.51521 0.28104 0.50874 0.25775 0.50624 0.24514 0.50774 0.26737 0.51319 0.25454 0.50613 0.24363 0.49090 0.17061 0.48954 0.18814 0.50168 0.23155 0.47226 0.14053 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.240189 -0.437611 -0.160098 -0.404716 -0.276513 -0.155213 -0.535379 -0.155318 -0.506732 0.091809 -0.075972 0.340307 -0.225494 -0.693885 -0.467861 0.125201 0.300819 0.288419 0.203742 0.233510 0.248615 0.224891 0.232273 0.250236 0.338490 0.322312 0.266764 0.387214 0.00000 -3.72472587e-01 -4.50954289e-01 8.52611385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9467 -1.1462 2.1671 2.6280 -117.0876 -100.4331 -97.6351 2.9193 -2.8446 1.7991 -12.0357 4.6188 7.4169 2.9193 -2.8446 1.7991 -24.2845 87.4419 11.8371 24.1602 63.0109 20.5224 0.0366 7.1936 20.9202 0.8560 -4664.6352 -1265.5666 -354.7254 18.4422 70.4485 177.5418 53.8650 -43.8395 39.7023 -888.3253 -664.0048 -295.4096 -34.6329 1.2867 52.5461 0 -1157.5697645 3.045E-9 1.017E-4 -8.9482243,3.4339632,5.5142611,2.1704081,-2.1149088,1.3375744 C01 [X(C9H12N2O4S1)] -0.3724726 -0.4509543 0.8526114 @ -0.000240909 -0.000039301 0.000025794 0.000097383 -0.000119815 0.000005536 0.000005198 -0.000186977 0.000090166 0.000016769 0.000072938 0.000032512 0.000134995 0.000090914 0.000049760 0.000057724 0.000024502 0.000173629 -0.000180974 0.000050292 -0.000181548 0.000152804 0.000158621 -0.000031526 0.000105393 -0.000063656 -0.000022302 -0.000268149 0.000106359 -0.000143048 0.000058856 0.000085317 0.000004331 0.000158195 -0.000132072 0.000071847 0.000195062 0.000282099 -0.000163174 -0.000006426 0.000001969 0.000023760 0.000064261 -0.000097782 0.000141922 -0.000338919 -0.000090205 -0.000076955 0.000004373 -0.000000498 0.000021566 0.000011965 -0.000003013 -0.000025713 -0.000007252 -0.000046350 -0.000043820 0.000025082 0.000005063 -0.000001863 -0.000014547 -0.000024426 0.000015066 -0.000004778 0.000021976 0.000003656 -0.000002801 0.000065327 -0.000084539 -0.000017459 -0.000028582 -0.000027229 -0.000055549 0.000082528 -0.000028865 0.000016497 -0.000057643 0.000102945 0.000052245 -0.000084373 0.000087225 -0.000019039 -0.000073210 -0.000019133 232.1722999999999 AuxInfo=1/0/N:14,15,11,13,8,12,10,9,16,7,6,2,3,4,5,1/CRV:4.3,6.3,7.3,9.3,13.1,15.1/rA:28SOO1OO1NNCCC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s3s6s8;s2s8;s6;s1s12;s11;s7s13;s4s5s12;s8;s9;s11;s14;s14;s14;s15;s15;s2;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000129935 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.1722999999999 0 1 AuxInfo=1/0/N:14,15,11,13,8,12,10,9,16,7,6,2,3,4,5,1/CRV:4.3,6.3,7.3,9.3,13.1,15.1/rA:28SOO1OO1NNCCC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s3s6s8;s2s8;s6;s1s12;s11;s7s13;s4s5s12;s8;s9;s11;s14;s14;s14;s15;s15;s2;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22972.inp" -scrdir="/scratch/" chk=000129935-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 000129935 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 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 (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| 0.000280 0.000097 0.020325 0.005620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.777176e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.0038148022 192 444 192 64 64 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 28 28 28 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 0 232.1722999999999 AuxInfo=1/0/N:14,15,11,13,8,12,10,9,16,7,6,2,3,4,5,1/CRV:4.3,6.3,7.3,9.3,13.1,15.1/rA:28SOO1OO1NNCCC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s3s6s8;s2s8;s6;s1s12;s11;s7s13;s4s5s12;s8;s9;s11;s14;s14;s14;s15;s15;s2;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.534017 0.000000 4.601421 4.795415 0.000000 5.024613 6.861131 3.434582 0.000000 4.807154 8.036227 4.812352 2.329421 0.000000 2.701597 4.344842 2.454559 2.763943 3.711062 0.000000 3.890526 8.103675 5.764118 4.831210 2.967435 4.524398 0.000000 3.048544 2.473887 2.610225 4.726473 5.758409 2.151796 5.944021 0.000000 1.935221 3.247301 3.363426 4.189394 4.901558 1.482103 5.067720 1.563619 0.000000 3.504377 3.927844 1.238025 3.399932 4.620418 1.442564 5.327004 1.569561 2.127475 0.000000 4.326033 1.478546 3.424318 5.622929 7.010895 3.320248 7.448494 1.542993 2.658217 2.665444 0.000000 2.706346 5.639013 3.334556 2.373426 2.431177 1.433393 3.281801 3.437625 2.473697 2.628041 4.723460 0.000000 1.837838 5.833936 4.330706 3.692078 3.004377 2.353927 2.523670 3.830576 2.658072 3.482898 5.219774 1.388990 0.000000 5.545678 2.405720 3.482438 6.308642 7.837121 4.329866 8.332566 2.542543 3.976800 3.238004 1.530528 5.720571 6.330719 0.000000 2.895056 7.261653 5.628161 4.539520 3.012083 3.838109 1.469118 5.310119 4.148927 4.918848 6.726283 2.627170 1.528754 7.815654 0.000000 4.130485 6.878652 3.759859 1.397394 1.264014 2.536911 3.463263 4.631249 3.832562 3.473746 5.805079 1.464202 2.528221 6.645022 3.173006 0.000000 3.066832 2.688639 3.040193 5.477577 6.220306 2.907571 5.924576 1.103230 2.241213 2.223755 2.175680 3.961951 4.085266 2.796032 5.433591 5.209081 0.000000 2.491330 3.171755 4.187208 4.576701 5.408697 2.195068 5.765802 2.298671 1.101777 2.977235 2.828125 3.087080 3.251389 4.314148 4.653800 4.334947 3.078887 0.000000 4.679978 2.134269 3.621039 5.252448 6.865784 3.275011 7.688065 2.175930 2.811990 2.879945 1.112678 4.680253 5.346797 2.179250 6.870147 5.617234 3.088522 2.670768 0.000000 6.441088 2.665449 4.433926 7.080844 8.750131 5.216882 9.367128 3.497717 4.803806 4.219248 2.170918 6.638353 7.276752 1.102587 8.782077 7.527492 3.807815 4.944199 2.493879 0.000000 5.802448 3.383747 2.767183 5.730738 7.383057 4.150124 8.132692 2.776665 4.187009 2.889090 2.181039 5.485154 6.280036 1.103513 7.745702 6.208157 3.130066 4.644430 2.553841 1.799029 0.000000 5.613195 2.617405 3.856033 6.938543 8.243504 4.803047 8.386408 2.814144 4.337254 3.648162 2.171672 6.108972 6.550493 1.104271 7.965792 7.117440 2.615709 4.815664 3.094235 1.787465 1.793050 0.000000 2.834747 7.362183 6.369249 5.557941 4.108151 4.494035 2.114065 5.659745 4.459973 5.549654 7.041522 3.479858 2.161147 8.196167 1.104881 4.223236 5.662410 4.880746 7.261887 9.144217 8.259925 8.263159 0.000000 3.648544 7.853159 6.150493 4.413292 2.725562 4.227790 2.090925 5.948080 4.661470 5.459481 7.273982 2.910010 2.148115 8.424488 1.105027 3.091487 6.229931 4.983379 7.260065 9.340810 8.315968 8.690637 1.776830 0.000000 4.178285 0.991575 5.210370 6.808178 7.871183 4.269419 7.909523 2.742739 3.004768 4.187773 2.041481 5.460610 5.542713 3.278773 6.923683 6.742706 3.083407 2.648661 2.355498 3.523986 4.163853 3.573287 6.951353 7.441768 0.000000 4.484581 8.433263 5.546380 4.251554 2.214752 4.516764 1.026429 6.143690 5.335179 5.279445 7.618774 3.199980 2.871142 8.425163 2.088177 2.950846 6.232719 6.040314 7.772871 9.452670 8.097874 8.557222 2.978197 2.350214 8.287083 0.000000 3.822797 7.889559 5.591618 5.282049 3.673560 4.636868 1.024201 5.738434 5.072373 5.206847 7.277020 3.605783 2.819875 8.050161 2.114994 3.987240 5.539466 5.895408 7.658315 9.117533 7.872302 7.976894 2.495239 2.988807 7.784265 1.716262 0.000000 5.925381 7.827329 4.148880 0.995145 2.392444 3.749487 5.202461 5.685801 5.180754 4.298112 6.556226 3.228541 4.459067 7.153300 5.082581 1.958912 6.409532 5.554129 6.157328 7.901661 6.493441 7.789602 6.148894 4.834767 7.789316 4.467825 5.715792 0.000000 C9H12N2O4S 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 0 232.1722999999999 AuxInfo=1/0/N:14,15,11,13,8,12,10,9,16,7,6,2,3,4,5,1/CRV:4.3,6.3,7.3,9.3,13.1,15.1/rA:28SOO1OO1NNCCC3CC3C3CCC3HHHHHHHHHHHH/rB:;;;;;;;s1s6s8;s3s6s8;s2s8;s6;s1s12;s11;s7s13;s4s5s12;s8;s9;s11;s14;s14;s14;s15;s15;s2;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7938387 0.3073659 0.2445992 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= 7750 NPrTT= 39152 LenC2= 6949 LenP2D= 22721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.40D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.16309930222 -1156.35791859167 0.805180710546 -1157.11860083251 -0.760682240842 -1157.49234551606 -0.373744683546 -1157.54300684204 -0.050661325980 -1157.56437187989 -0.021365037848 -1157.56868451746 -0.004312637577 -1157.56962483683 -0.000940319368 -1157.56973924385 -0.000114407017 -1157.56976161222 -0.000022368372 -1157.56976506948 -0.000003457261 -1157.56976782025 -0.000002750766 -1157.56976761145 0.000000208796 -1157.56976803523 -0.000000423781 -1157.56976814538 -0.000000110143 -1157.56976820050 -0.000000055128 -1157.56976820209 -0.000000001583 -1157.56976820244 -0.000000000351 -1157.56976820250 -0.000000000060 -1157.56976820248 0.000000000020 -1157.56976820 20 1.153110293575e+03 -5.230622970331e+03 1.665939093752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 4.97D+02 1.44D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 2.04D+02 3.42D+00. 84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 1.86D+00 1.12D-01. 84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 1.73D-03 3.95D-03. 66 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 2.71D-07 4.64D-05. 12 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 2.40D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 3.93D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.186 2.589 160.174 -3.283 -0.173 97.062 313.041 -1.438 372.178 -10.506 -0.759 181.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1458.700S Wed Jul 5 00:04:16 2017 -88.12884 -18.81825 -18.77718 -18.77698 -18.77428 -14.06676 -13.98298 -10.05287 -10.02986 -10.00364 -9.97884 -9.97830 -9.97728 -9.95279 -9.94698 -9.89211 -7.72962 -5.75213 -5.74804 -5.73973 -1.02494 -0.98798 -0.94429 -0.94298 -0.93034 -0.82081 -0.78301 -0.74574 -0.71199 -0.65994 -0.64635 -0.60118 -0.59905 -0.56790 -0.53652 -0.50888 -0.49029 -0.46947 -0.46166 -0.44867 -0.43887 -0.42650 -0.41362 -0.41070 -0.40244 -0.39612 -0.37904 -0.37449 -0.36641 -0.35469 -0.34934 -0.34557 -0.33722 -0.33207 -0.32525 -0.30913 -0.29497 -0.28194 -0.26377 -0.24938 -0.24689 -0.23452 -0.20848 -0.18893 -0.10803 -0.06320 -0.05560 -0.01843 0.00936 0.01617 0.03513 0.06153 0.07861 0.08505 0.08670 0.09815 0.11169 0.11520 0.11753 0.12596 0.13845 0.14810 0.15029 0.15938 0.16724 0.18143 0.18532 0.18734 0.19978 0.20813 0.22103 0.22432 0.22568 0.23925 0.25296 0.27282 0.27598 0.27965 0.29460 0.29907 0.30769 0.31826 0.32335 0.33063 0.33683 0.34463 0.35643 0.37028 0.38102 0.38927 0.40685 0.42140 0.43312 0.43708 0.44009 0.44938 0.45176 0.47445 0.48092 0.49113 0.51312 0.51707 0.53602 0.54516 0.55891 0.59672 0.60790 0.61198 0.63441 0.64951 0.66299 0.69140 0.70417 0.71050 0.72712 0.73689 0.76057 0.78202 0.79000 0.79784 0.81409 0.83519 0.84805 0.86085 0.88233 0.89863 0.91374 0.92739 0.96405 0.96783 0.98090 0.99071 1.01269 1.02867 1.03954 1.05168 1.08734 1.09722 1.11838 1.12798 1.15048 1.17618 1.20417 1.22703 1.28852 1.36016 1.36901 1.49819 1.61238 1.64941 1.68430 1.72790 5.09642 5.11106 5.21051 7.41715 22.28114 22.40587 22.47894 22.52858 22.55123 22.58890 22.62990 22.63722 22.68183 31.45508 31.49902 41.45648 41.47667 41.52328 41.54027 191.66909 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 S O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.240289 -0.437611 -0.160087 -0.404708 -0.276509 -0.155147 -0.535362 -0.155251 -0.506746 0.091703 -0.076027 0.340254 -0.225535 -0.693820 -0.467866 0.125198 0.300842 0.288392 0.203752 0.233498 0.248598 0.224872 0.232268 0.250232 0.338485 0.322306 0.266760 0.387220 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 S O O O O N N C C C C C C C C C 0.240289 -0.099126 -0.160087 -0.017488 -0.276509 -0.155147 0.053704 0.145591 -0.218353 0.091703 0.127725 0.340254 -0.225535 0.013148 0.014633 0.125198 0.00000 3.63803064e-01 -5.05128454e-01 -8.25639007e-01 1.87186311e+02 2.58889401e+00 1.60174484e+02 -3.28334904e+00 -1.72841350e-01 9.70622450e+01 -2.7607 -0.0010 -0.0006 0.0016 6.1650 9.9847 42.4221 55.3043 61.5220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4206 55.2969 61.5209 76.2780 93.7637 103.2795 126.9046 145.5389 173.1874 192.2257 214.6199 242.9040 253.3101 282.2767 305.4919 343.1177 355.4042 370.8197 401.7927 416.6425 429.7558 474.9297 491.6451 540.3307 569.3197 597.2451 611.5104 657.9662 694.5789 706.1940 728.9070 749.7928 770.5490 864.1949 883.9842 903.3919 929.3044 986.9671 1008.1340 1037.3939 1053.1362 1057.1148 1071.0778 1088.8355 1128.9755 1138.3722 1160.3401 1176.4117 1197.3386 1216.4911 1228.6631 1258.9739 1268.4655 1329.6866 1336.1101 1341.2908 1356.5692 1368.8467 1397.3724 1435.3660 1462.3283 1476.1660 1546.7716 1598.0497 1639.2232 1732.7528 2950.9776 2998.4060 3007.9890 3053.9196 3063.3697 3067.4134 3098.6510 3108.4964 3447.5184 3526.3214 3550.1991 3585.5549 6.4023 4.7935 4.0110 5.6306 5.0289 3.7833 6.2673 7.6838 4.0369 1.2023 4.0081 4.3176 3.4236 1.1522 5.9033 5.2624 5.7009 3.6075 1.4088 6.0645 3.9564 3.6860 3.9413 3.0767 3.5230 1.7777 3.4897 2.8372 2.5029 5.3251 8.2220 3.7597 6.8660 2.5571 1.9784 2.4091 3.4231 6.2184 2.8836 3.2851 1.7854 3.4327 2.1403 4.2749 2.0053 1.7905 1.5822 1.4585 1.3660 1.4373 1.4074 1.7006 2.2677 1.2039 1.3144 1.2712 1.5842 3.9044 1.2652 1.0916 1.0453 1.0484 7.8629 5.0068 1.1759 12.7192 1.0852 1.0357 1.0598 1.0902 1.0851 1.1032 1.0998 1.1008 1.0452 1.0643 1.0664 1.0985 0.0068 0.0086 0.0089 0.0193 0.0260 0.0238 0.0595 0.0959 0.0713 0.0262 0.1088 0.1501 0.1294 0.0541 0.3246 0.3650 0.4243 0.2923 0.1340 0.6203 0.4305 0.4899 0.5613 0.5292 0.6728 0.3736 0.7689 0.7237 0.7115 1.5647 2.5738 1.2453 2.4019 1.1252 0.9109 1.1584 1.7417 3.5689 1.7267 2.0830 1.1667 2.2601 1.4467 2.9861 1.5059 1.3671 1.2551 1.1893 1.1538 1.2532 1.2518 1.5882 2.1498 1.2542 1.3825 1.3475 1.7177 4.3104 1.4556 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