Gaussian 09 GINC-KIMIK2034 CBGUSER 000167538 EM64L-G09RevD.01 9-Sep-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 146.10139999999996 0 1 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15184.inp" -scrdir="/scratch/" chk=000167538.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 000167538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 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 (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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 3 4 5 8 9 17 18 7 15 16 8 9 10 11 12 13 14 1.631 1.4513 1.4514 1.7661 1.4237 0.9725 0.9861 1.4673 1.0193 1.0181 1.5276 1.5317 1.0964 1.0956 1.0959 1.096 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 7 7 15 6 6 6 8 8 9 1 1 1 7 7 11 2 2 2 7 7 13 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 8 5 8 8 17 18 15 16 16 8 9 10 9 10 10 7 11 12 11 12 12 7 13 14 13 14 14 108.7772 108.7381 97.4407 121.5645 108.8847 108.7444 107.0113 115.4983 110.0629 110.5845 106.5177 108.3295 108.7477 109.0072 112.4609 109.3024 108.9365 112.751 106.5501 107.4793 109.9094 111.6609 108.2579 109.5961 108.0684 108.3573 111.3104 110.8043 108.6147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 3 4 4 4 5 5 5 17 17 17 15 15 15 16 16 16 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 18 18 18 7 11 12 7 11 12 7 11 12 7 13 14 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 41.0048 175.3644 -71.8977 172.8122 52.1589 -63.7049 59.9967 -60.6566 -176.5205 -74.455 164.8917 49.0278 179.8976 -58.6414 58.876 54.2354 -68.2759 173.0791 -63.1828 174.3058 55.6608 58.7413 177.4532 -62.3899 178.9621 -62.3261 57.8309 -59.9154 58.7964 178.9534 178.3909 58.9017 -62.0786 58.4121 -61.0771 177.9426 -62.9196 177.5912 56.6109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2779 LenP2D= 9619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.11D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00294 0.00351 0.00446 0.00525 0.00718 0.03073 0.04177 0.04509 0.04777 0.05286 0.05694 0.05878 0.06346 0.07501 0.08198 0.08940 0.11402 0.12267 0.13392 0.13879 0.15650 0.16030 0.16560 0.16943 0.18127 0.19022 0.19566 0.20105 0.21238 0.23973 0.27554 0.28625 0.32359 0.33257 0.34150 0.34181 0.34246 0.34523 0.34992 0.39632 0.43846 0.44662 0.46550 0.50186 0.53033 0.62653 0.92508 RFO step: Lambda=-4.18791098D-08. 1 2 3 0.00089027 0.00000134 0.00000000 0.00000123 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.54212 3.05481 3.06680 3.64803 2.78103 1.86767 1.89018 2.76632 1.93636 1.93529 2.92102 2.92072 2.08696 2.08130 2.08202 2.10133 2.09108 1.90462 1.89076 1.63245 2.07519 1.95649 1.95062 1.92228 1.88089 2.01121 1.98243 1.96307 2.02085 1.90463 1.88250 1.88077 1.89266 1.87782 1.90661 1.82606 1.78524 1.98154 1.98664 1.95880 1.87019 1.93602 1.96030 1.91981 1.87680 1.89958 -1.02902 1.25434 -3.03365 -1.69231 2.46365 0.41822 2.63096 0.50373 -1.54170 0.25100 -1.87623 2.36153 2.97460 -1.21281 0.91734 0.83256 -1.29226 2.95579 -1.46826 2.69011 0.65498 1.06024 3.09077 -0.92265 -3.08544 -1.05491 1.21485 -1.05756 0.97297 -3.04045 3.09676 0.99067 -1.07545 0.88925 -1.21684 3.00023 -1.14832 3.02877 0.96265 0.00009 0.00004 0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00002 0.00004 -0.00057 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00007 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00004 0.00001 0.00013 -0.00005 -0.00001 0.00005 -0.00017 -0.00004 -0.00003 -0.00030 -0.00011 0.00015 0.00005 0.00001 -0.00007 -0.00002 0.00024 0.00012 0.00006 -0.00012 -0.00009 -0.00014 -0.00002 0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00072 0.00080 0.00079 0.00142 0.00137 0.00146 0.00151 0.00146 0.00155 0.00138 0.00133 0.00142 0.00198 0.00203 0.00205 -0.00187 -0.00192 -0.00200 -0.00136 -0.00141 -0.00148 -0.00032 -0.00009 -0.00049 -0.00020 0.00003 -0.00037 -0.00026 -0.00002 -0.00042 0.00011 0.00006 0.00008 0.00015 0.00010 0.00011 0.00024 0.00018 0.00020 0.00023 0.00007 0.00007 -0.00011 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00006 0.00006 -0.00013 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00014 -0.00003 -0.00009 0.00005 -0.00008 -0.00008 0.00010 -0.00012 -0.00008 -0.00003 0.00007 -0.00012 -0.00003 0.00002 0.00007 -0.00001 -0.00011 0.00002 0.00003 0.00005 0.00004 -0.00003 -0.00011 0.00015 -0.00009 0.00001 0.00001 0.00003 0.00026 0.00028 0.00021 -0.00039 -0.00039 -0.00037 -0.00042 -0.00043 -0.00041 -0.00026 -0.00027 -0.00025 0.00149 0.00151 0.00160 0.00025 0.00026 0.00036 0.00049 0.00051 0.00060 -0.00009 -0.00011 -0.00008 -0.00019 -0.00021 -0.00018 -0.00015 -0.00017 -0.00014 0.00025 0.00013 0.00009 0.00023 0.00012 0.00007 0.00015 0.00003 -0.00002 0.00037 0.00006 0.00012 -0.00068 -0.00001 0.00000 0.00001 0.00005 0.00003 0.00003 0.00006 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00010 -0.00001 0.00004 0.00000 -0.00009 -0.00002 -0.00006 -0.00016 -0.00011 -0.00033 -0.00004 0.00002 0.00002 0.00003 0.00000 -0.00004 0.00013 0.00014 0.00008 -0.00007 -0.00005 -0.00018 -0.00013 0.00019 -0.00009 0.00003 -0.00004 0.00003 0.00099 0.00108 0.00100 0.00104 0.00098 0.00108 0.00109 0.00103 0.00114 0.00112 0.00106 0.00117 0.00347 0.00354 0.00365 -0.00163 -0.00166 -0.00164 -0.00087 -0.00090 -0.00088 -0.00041 -0.00020 -0.00057 -0.00039 -0.00017 -0.00054 -0.00041 -0.00020 -0.00057 0.00036 0.00019 0.00016 0.00038 0.00021 0.00018 0.00038 0.00021 0.00018 3.54249 3.05487 3.06692 3.64735 2.78103 1.86767 1.89019 2.76638 1.93640 1.93531 2.92108 2.92066 2.08697 2.08131 2.08203 2.10131 2.09108 1.90458 1.89086 1.63244 2.07523 1.95649 1.95053 1.92226 1.88082 2.01105 1.98232 1.96274 2.02081 1.90465 1.88252 1.88080 1.89265 1.87779 1.90674 1.82620 1.78533 1.98147 1.98659 1.95862 1.87006 1.93621 1.96021 1.91984 1.87677 1.89961 -1.02804 1.25542 -3.03265 -1.69127 2.46463 0.41930 2.63205 0.50476 -1.54056 0.25212 -1.87517 2.36270 2.97807 -1.20927 0.92099 0.83093 -1.29392 2.95415 -1.46913 2.68921 0.65409 1.05983 3.09057 -0.92322 -3.08583 -1.05509 1.21431 -1.05797 0.97277 -3.04102 3.09713 0.99087 -1.07529 0.88963 -1.21663 3.00041 -1.14794 3.02899 0.96284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.003309 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 9 9 3 4 5 8 9 17 18 7 15 16 8 9 10 11 12 13 14 1.8744 1.6165 1.6229 1.9305 1.4717 0.9883 1.0002 1.4639 1.0247 1.0241 1.5457 1.5456 1.1044 1.1014 1.1018 1.112 1.1066 -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 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 3 3 3 4 4 5 9 1 7 7 15 6 6 6 8 8 9 1 1 1 7 7 11 2 2 2 7 7 13 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 8 5 8 8 17 18 15 16 16 8 9 10 9 10 10 7 11 12 11 12 12 7 13 14 13 14 14 109.1267 108.3326 93.5325 118.8995 112.0988 111.7621 110.1387 107.7669 115.2338 113.5847 112.4754 115.7861 109.1272 107.8592 107.7602 108.4412 107.5914 109.2406 104.6255 102.287 113.5338 113.8261 112.2308 107.1539 110.9258 112.317 109.9969 107.5328 108.8379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 5 8 3 3 3 4 4 4 5 5 5 17 17 17 15 15 15 16 16 16 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 18 18 18 7 11 12 7 11 12 7 11 12 7 13 14 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 -58.9586 71.8681 -173.8155 -96.9624 141.1566 23.9622 150.7426 28.8616 -88.3328 14.3811 -107.4999 135.3057 170.432 -69.4891 52.5596 47.702 -74.0413 169.3543 -84.1249 154.1317 37.5274 60.7473 177.088 -52.864 -176.7828 -60.4421 69.6059 -60.5937 55.7471 -174.2049 177.4315 56.7614 -61.6186 50.9504 -69.7197 171.9003 -65.7939 173.536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.10139999999996 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.570210 0.000000 1.630976 5.211440 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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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74093 1.22755 0.97475 1.00711 1.17072 0.34665 1.80042 1.79865 1.79979 0.20824 0.20816 0.20748 0.75767 0.73151 0.74943 0.44381 0.33319 0.26879 1.13227 0.85957 0.94020 0.90350 1.08932 1.05501 1.32467 0.31696 0.31610 0.51176 1.13231 0.85944 0.93723 0.94492 1.27388 0.98625 1.21399 0.52513 0.23613 0.47957 1.13256 0.85902 0.96019 1.01463 1.23273 1.21532 0.95387 0.47477 0.44784 0.25563 1.13258 0.85900 0.96202 1.02114 1.22991 0.98608 1.18244 0.46051 0.29145 0.41663 1.15935 0.83104 0.84132 0.78170 1.09435 0.99150 0.98921 0.36144 0.27905 0.18430 1.17432 0.81414 0.73241 0.54049 0.86284 0.79911 0.94782 0.03729 0.00971 0.20481 1.17417 0.81401 0.72784 0.72155 0.83157 0.95619 0.94729 0.05418 0.25354 0.21572 1.17437 0.81416 0.75036 0.59376 0.91177 0.74364 0.95358 0.15829 0.04433 0.21405 0.51551 0.19907 0.50507 0.20522 0.50503 0.21510 0.52257 0.29471 0.51904 0.23981 0.50824 0.23621 0.50533 0.19658 0.49700 0.14304 0.46865 0.13189 4.2039 -2.9867 2.3071 5.6494 -60.6077 -61.8933 -66.2329 2.8935 4.4146 -0.6840 2.3036 1.0180 -3.3216 2.8935 4.4146 -0.6840 99.0761 -25.6816 6.7003 -9.8582 -22.6489 4.7246 23.2194 6.9807 2.0634 -0.1534 -1117.1595 -382.7185 -209.5902 -57.9662 45.6014 5.9047 5.1172 -14.0775 2.5341 -281.3965 -280.3339 -102.7411 -11.6888 14.5688 -7.2467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.10139999999996 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.533649 0.000000 1.874409 5.460245 0.000000 1.616536 5.299799 2.848199 0.000000 1.622882 5.090077 2.839144 2.789736 0.000000 3.264425 3.718082 3.376546 4.834922 3.157717 0.000000 2.842992 2.428231 3.580712 4.180595 3.064469 1.463875 0.000000 1.930453 2.746674 2.772357 2.947515 2.946771 2.549686 1.545737 0.000000 4.229160 1.471659 4.823910 5.379021 4.593836 2.452439 1.545578 2.497119 0.000000 2.991921 2.687655 4.149839 4.226641 2.769954 2.086661 1.104370 2.165395 2.154108 0.000000 2.452222 2.416614 3.625279 2.918394 3.502979 3.506009 2.227526 1.101378 2.785039 2.525450 0.000000 2.417801 3.235698 2.485635 3.316370 3.659450 2.837871 2.231388 1.101758 2.865508 3.112987 1.828960 0.000000 4.606444 2.138038 4.794599 5.758119 5.176452 2.684562 2.191061 2.817765 1.111974 3.080914 3.241958 2.743663 0.000000 4.989081 2.151045 5.601666 6.234112 5.038776 2.683615 2.154925 3.446789 1.106551 2.418331 3.755747 3.887628 1.804314 0.000000 3.515678 4.128960 3.088316 5.043016 3.716251 1.024679 2.114672 2.771438 2.835761 2.982290 3.815255 2.644257 2.652081 3.212571 0.000000 3.099079 4.486095 3.269403 4.706657 2.549257 1.024109 2.095561 3.005489 3.338315 2.305499 3.954428 3.415802 3.692561 3.475933 1.703260 0.000000 5.518220 0.988327 6.377353 6.248757 6.053445 4.463421 3.299611 3.701969 2.035708 3.538551 3.344852 4.074021 2.478800 2.395072 4.825747 5.284851 0.000000 2.378676 6.404838 1.000241 3.013286 3.098984 4.188903 4.478239 3.681380 5.788428 4.928992 4.451639 3.452930 5.787322 6.529639 3.924822 3.898894 7.338194 0.000000 2.1315917 0.7933290 0.7011319 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= 115 115 116 116 116 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2761 LenP2D= 9399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.79D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -872.010597086105 -872.016974422815 -0.006377336710 -872.410625271326 -0.393650848511 -872.454548488954 -0.043923217627 -872.518097571456 -0.063549082502 -872.520680491232 -0.002582919776 -872.520861966525 -0.000181475293 -872.520985050766 -0.000123084241 -872.520991366397 -0.000006315630 -872.520946504827 0.000044861570 -872.520946491003 0.000000013823 -872.520946581073 -0.000000090070 -872.520946590497 -0.000000009424 -872.520946607302 -0.000000016805 -872.520946607546 -0.000000000244 -872.520946607547 -0.000000000002 -872.520946607555 -0.000000000008 -872.520946608 17 8.712133438363e+02 -3.318745198914e+03 9.453061817665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049165. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65393127e+00 -1.17504098e+00 9.07676329e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 0.068405853 -0.051331277 0.043655613 -0.009369485 -0.028774405 -0.008663109 -0.049707135 -0.059623920 0.051179502 -0.017041862 -0.022672583 -0.175024127 -0.058280476 0.142263183 0.071318950 0.008930689 0.009672309 -0.005508229 0.000607063 0.008395274 0.004483990 0.053877388 -0.028868382 0.012544944 -0.002700496 0.010956508 0.000278673 0.001132915 -0.000479424 -0.005853768 0.000910578 -0.007009043 -0.000321422 -0.001201673 0.002168439 0.004348904 -0.003606154 0.009987629 0.011251358 -0.002051173 0.013380858 -0.004217389 0.003643295 0.005245807 0.009909322 -0.004411710 0.010589717 -0.007588701 0.013240767 -0.009565563 0.001678790 -0.002378385 -0.004335126 -0.003473301 0.175024127 0.039561705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.611643391848 -872.611656925732 -0.000013533883 -872.611653019792 0.000003905940 -872.611657183085 -0.000004163293 -872.611657292439 -0.000000109354 -872.611657300871 -0.000000008432 -872.611657310443 -0.000000009572 -872.611657311133 -0.000000000690 -872.611657311147 -0.000000000014 -872.611657311145 0.000000000002 -872.611657311 10 8.694890118538e+02 -3.251047937364e+03 9.133349998470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24046987. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.06761 0.11097 -0.45084 0.21852 -0.56177 -0.01902 0.20415 -0.64059 -0.55089 0.08675 -0.45341 -0.16713 0.09330 0.22974 0.15703 -0.03346 -0.12187 -0.25549 -0.26594 0.01552 0.01221 0.35405 -0.20185 0.02431 -0.00810 -0.00891 0.03788 -0.00436 0.00116 0.00629 -0.00192 -0.00857 0.00070 -0.01539 0.00198 0.00709 0.00011 0.00137 -0.00010 -0.00017 0.00000 0.00000 0.00013 -0.00023 0.00042 0.00168 0.00009 0.00102 -0.00090 -0.00026 0.00017 0.01695 -0.00027 -0.00285 -0.01604 0.01766 -0.03916 -0.01287 -0.06516 0.05944 0.04971 0.00126 -0.01990 -0.03582 -0.03131 0.03367 -0.07951 -0.07570 -0.02149 -0.00147 0.00372 -0.00996 -0.01878 -0.01060 -0.00288 -0.00078 -0.02285 0.09742 -0.03202 -0.01719 0.13084 0.05929 1.38958 0.41831 0.30873 0.14489 -0.00729 0.19157 -0.03605 0.09057 -0.04304 -0.02975 0.00963 0.04757 0.02648 0.06831 -0.10416 0.01409 0.16719 0.07247 -0.07126 0.12510 0.06674 -0.07047 0.02939 0.03649 0.19320 0.13400 0.01624 0.08472 -0.08504 -0.15244 0.01995 -0.04009 0.01093 -0.15916 0.47016 -0.01897 0.42318 -1.11214 1.23924 0.25624 -0.29207 0.14603 0.56315 -0.04304 0.05224 0.01464 -0.05895 0.11880 0.16191 -0.25161 -0.08504 -0.32583 -0.29647 0.11351 -0.05556 0.04430 -0.05930 -0.12720 0.01383 0.00986 -0.11765 -0.00308 0.00266 0.01905 -0.00033 -0.07183 0.00240 -0.02026 0.00247 -0.02396 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74110 1.22728 0.97838 1.00521 1.17160 0.52947 1.79864 1.79611 1.79449 0.20951 0.20805 0.21015 0.71331 0.70006 0.65572 0.52026 0.25803 0.44107 1.13234 0.85954 0.94174 0.91741 1.04279 1.13720 1.25993 0.28877 0.40334 0.49115 1.13263 0.85924 0.96161 0.95918 1.03555 1.32165 0.98541 0.32485 0.58147 0.42249 1.13290 0.85885 0.98442 1.01713 1.17849 0.91931 1.15446 0.47942 0.33448 0.45188 1.13287 0.85889 0.98105 1.01878 1.22596 0.93705 1.09527 0.50148 0.34366 0.42390 1.15925 0.83125 0.82782 0.75665 1.11178 1.04276 0.94048 0.41369 0.34519 0.14414 1.17437 0.81419 0.73511 0.52768 0.85196 0.81190 0.92750 0.03372 0.05510 0.16279 1.17447 0.81392 0.73872 0.77770 0.70870 0.94953 0.95002 0.08427 0.15828 0.26678 1.17446 0.81415 0.74820 0.61275 0.87163 0.80476 0.89057 0.13206 0.10664 0.17878 0.51185 0.21123 0.49894 0.16498 0.50296 0.19627 0.51381 0.29672 0.51251 0.24985 0.49925 0.22878 0.49298 0.18984 0.48670 0.15123 0.47458 0.14681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C H H H H H H H H H 1.041523 -0.474209 -0.584085 -0.511326 -0.518910 -0.573010 -0.094313 -0.622372 -0.333996 0.276920 0.336079 0.300766 0.189469 0.237641 0.271969 0.317180 0.362066 0.378608 0.00000 1.32625562e+00 2.18945541e-01 1.25500074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3710 0.5565 3.1899 4.6743 -49.3625 -70.2145 -65.5930 -5.2935 -5.3142 -1.9965 12.3608 -8.4912 -3.8697 -5.2935 -5.3142 -1.9965 52.6696 48.4195 33.2756 12.7858 13.2812 31.8688 13.8765 16.6834 14.0446 -0.0339 -914.3507 -491.3868 -293.8543 -140.0552 -122.4145 -135.0252 -72.8434 -62.0894 -47.6456 -332.8013 -290.0226 -131.6313 -34.1113 -44.1395 -32.1467 0 -872.6116573 4.077E-9 2.319E-5 9.1899855,-6.3129889,-2.8769966,-3.9355544,-3.9509514,-1.4843122 C01 [X(C3H9N1O4S1)] 1.3262556 0.2189455 1.2550007 @ 0.000076646 0.000003807 -0.000033117 0.000005192 0.000012098 -0.000034932 -0.000027400 0.000020498 0.000089053 -0.000021246 -0.000024779 -0.000009169 0.000015851 0.000003985 -0.000010816 0.000036563 0.000022501 -0.000005915 0.000035166 -0.000010243 -0.000001147 -0.000059032 0.000011955 -0.000009176 -0.000014929 0.000000831 0.000019184 -0.000001506 -0.000009779 -0.000006161 -0.000012846 -0.000011153 0.000008766 0.000000251 -0.000005187 -0.000003766 -0.000001018 0.000007958 -0.000007301 0.000001219 -0.000009884 -0.000016751 -0.000009681 -0.000002557 -0.000004170 -0.000010277 0.000007036 -0.000003187 -0.000012133 -0.000022326 0.000021213 -0.000000819 0.000005242 0.000007392 146.10139999999996 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000167538 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C3H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.10139999999996 0 1 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16475.inp" -scrdir="/scratch/" chk=000167538-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 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 (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| 0.000153 0.000055 0.083441 0.028696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.373205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.6123016769 116 264 116 41 41 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.10139999999996 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.533649 0.000000 1.874408 5.460245 0.000000 1.616537 5.299799 2.848199 0.000000 1.622882 5.090076 2.839143 2.789736 0.000000 3.264425 3.718082 3.376546 4.834922 3.157717 0.000000 2.842993 2.428231 3.580711 4.180595 3.064469 1.463875 0.000000 1.930453 2.746674 2.772357 2.947515 2.946771 2.549686 1.545737 0.000000 4.229160 1.471659 4.823909 5.379021 4.593836 2.452439 1.545578 2.497119 0.000000 2.991922 2.687655 4.149838 4.226641 2.769954 2.086661 1.104370 2.165394 2.154109 0.000000 2.452222 2.416614 3.625279 2.918394 3.502979 3.506009 2.227526 1.101378 2.785039 2.525451 0.000000 2.417801 3.235697 2.485635 3.316370 3.659450 2.837872 2.231388 1.101758 2.865507 3.112987 1.828960 0.000000 4.606444 2.138037 4.794599 5.758119 5.176452 2.684563 2.191061 2.817765 1.111973 3.080914 3.241958 2.743663 0.000000 4.989081 2.151045 5.601665 6.234112 5.038776 2.683615 2.154925 3.446788 1.106551 2.418331 3.755747 3.887628 1.804314 0.000000 3.515678 4.128960 3.088316 5.043016 3.716250 1.024679 2.114672 2.771437 2.835761 2.982289 3.815255 2.644257 2.652082 3.212571 0.000000 3.099080 4.486094 3.269403 4.706657 2.549257 1.024108 2.095561 3.005489 3.338315 2.305498 3.954428 3.415802 3.692561 3.475932 1.703260 0.000000 5.518220 0.988327 6.377353 6.248757 6.053445 4.463421 3.299611 3.701969 2.035708 3.538551 3.344852 4.074021 2.478799 2.395072 4.825747 5.284851 0.000000 2.378675 6.404838 1.000241 3.013287 3.098984 4.188903 4.478238 3.681381 5.788428 4.928991 4.451639 3.452930 5.787322 6.529638 3.924822 3.898894 7.338194 0.000000 C3H9NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.10139999999996 AuxInfo=1/0/N:9,8,7,6,2,3,4,5,1/E:(7,8)/CRV:7.1,8.1/rA:18SOOO1O1NCCCHHHHHHHHH/rB:;s1;s1;s1;;s6;s1s7;s2s7;s7;s8;s8;s9;s9;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 2.1315920 0.7933291 0.7011319 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= 2926 NPrTT= 14411 LenC2= 2761 LenP2D= 9399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 4.79D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -872.053154592028 -872.183350133310 -0.130195541282 -872.085770946118 0.097579187192 -871.558099004442 0.527671941677 -871.558277350879 -0.000178346437 -871.788735571972 -0.230458221093 -871.852670233922 -0.063934661950 -868.502815737261 3.349854496661 -872.352226388547 -3.849410651286 -872.507131992927 -0.154905604380 -872.575557259963 -0.068425267036 -872.597019980958 -0.021462720996 -872.610893136651 -0.013873155692 -872.611620920967 -0.000727784316 -872.611659249038 -0.000038328071 -872.611665576121 -0.000006327083 -872.611665803619 -0.000000227498 -872.611665844707 -0.000000041088 -872.611665849632 -0.000000004924 -872.611665850791 -0.000000001159 -872.611665850852 -0.000000000061 -872.611665850844 0.000000000008 -872.611665851 22 8.694889862282e+02 -3.251047933858e+03 9.133349801021e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24047179. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24038275. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.39D-15 1.75D-09 XBig12= 1.73D+02 7.76D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.39D-15 1.75D-09 XBig12= 1.64D+02 2.91D+00. 54 vectors produced by pass 2 Test12= 5.39D-15 1.75D-09 XBig12= 5.28D-01 9.69D-02. 54 vectors produced by pass 3 Test12= 5.39D-15 1.75D-09 XBig12= 2.50D-04 2.65D-03. 38 vectors produced by pass 4 Test12= 5.39D-15 1.75D-09 XBig12= 2.68D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 5.39D-15 1.75D-09 XBig12= 1.77D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 5.39D-15 1.75D-09 XBig12= 1.42D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 260 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.402 -1.253 78.165 0.032 -0.367 67.438 151.312 -20.317 185.867 1.111 6.022 168.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT426.400S Sat Sep 9 16:06:40 2017 -88.31700 -18.80612 -18.78754 -18.78715 -18.78092 -13.98892 -9.96562 -9.96512 -9.96466 -7.90774 -5.92743 -5.92673 -5.92442 -1.00302 -0.94688 -0.92126 -0.90119 -0.83083 -0.73154 -0.67437 -0.60557 -0.55207 -0.49491 -0.48523 -0.47483 -0.44176 -0.42998 -0.42224 -0.40891 -0.39341 -0.37762 -0.36466 -0.33835 -0.30255 -0.29015 -0.27941 -0.26382 -0.25954 -0.25003 -0.24092 -0.19901 -0.12439 -0.07127 -0.01792 0.00350 0.02666 0.04099 0.06808 0.09761 0.10974 0.11689 0.11718 0.13610 0.14612 0.15413 0.18001 0.21373 0.23930 0.26807 0.27462 0.30275 0.31871 0.34944 0.35725 0.38069 0.41149 0.42534 0.45491 0.46168 0.49389 0.51639 0.56609 0.59268 0.61071 0.62314 0.62696 0.64502 0.65975 0.71403 0.74556 0.75539 0.76844 0.79416 0.81245 0.82890 0.85976 0.86543 0.92422 0.92719 0.94245 0.96949 1.00837 1.02040 1.05062 1.08954 1.13693 1.22825 1.29050 1.30743 1.34413 1.37917 1.58685 1.62984 5.02112 5.04817 5.07020 7.22090 22.45076 22.55619 22.60759 31.46146 41.35022 41.38897 41.44357 41.45274 191.43624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C H H H H H H H H H 1.041537 -0.474218 -0.584063 -0.511293 -0.518942 -0.573001 -0.094254 -0.622474 -0.333983 0.276929 0.336073 0.300799 0.189477 0.237630 0.271957 0.317162 0.362058 0.378605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O O N C C C 1.041537 -0.112160 -0.205458 -0.511293 -0.518942 0.016118 0.182674 0.014399 0.093125 0.00000 -1.46100152e+00 4.83392965e-01 -1.00692020e+00 9.54015647e+01 -1.25349347e+00 7.81647533e+01 3.24189153e-02 -3.67258470e-01 6.74377600e+01 -11.4163 -0.0027 -0.0025 -0.0008 4.3345 10.4743 34.6765 56.8273 122.0594 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 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 34.4008 56.7699 122.0551 140.0640 177.6682 183.9005 209.9533 249.2989 261.1406 284.6178 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