Gaussian 09 GINC-KIMIK2034 CBGUSER 000236115 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:8,7,3,4,5,6,2,1/E:(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30414.inp" -scrdir="/scratch/" chk=000236115.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 6 21 3 4 5 4 9 10 11 12 6 13 14 7 15 8 16 17 18 19 20 1.4478 0.9741 1.4945 1.4958 1.4829 1.5136 1.0901 1.0941 1.0936 1.0899 1.5436 1.1174 1.1088 1.5344 1.1136 1.5248 1.1094 1.1079 1.0969 1.0974 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 4 2 2 4 4 9 2 2 3 3 11 2 2 2 6 6 13 1 1 1 5 5 7 6 6 6 8 8 16 7 7 7 18 18 19 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 5 5 9 10 9 10 10 11 12 11 12 12 6 13 14 13 14 14 5 7 15 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 110.6595 116.9362 117.6455 121.4242 114.8325 120.3287 120.34 111.3844 114.9358 121.4776 120.2537 120.1859 111.4841 108.0697 108.5265 115.5371 108.037 110.4873 105.933 101.9887 110.6355 107.3526 113.3723 111.1017 111.807 112.158 109.019 109.6853 109.6508 110.1532 105.9798 111.0247 111.6149 112.0897 107.1412 107.1455 107.5667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 5 5 5 5 3 3 3 4 4 4 9 9 10 10 2 2 2 13 13 13 14 14 14 1 1 1 5 5 5 15 15 15 6 6 6 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 7 15 9 10 11 12 6 13 14 6 13 14 11 12 11 12 1 7 15 1 7 15 1 7 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 -166.1366 -45.2514 76.9942 -0.9382 -139.838 141.1619 1.8515 -173.3462 69.7284 -49.0203 -103.9094 139.1652 20.4164 -146.1641 -0.0881 0.1285 146.2046 -161.3254 79.7109 -47.1982 -44.0838 -163.0474 70.0434 71.375 -47.5886 -174.4978 74.748 -163.6213 -47.9894 -171.3894 -49.7587 65.8733 -44.8518 76.7789 -167.5892 179.5806 60.1134 -60.6285 58.3124 -61.1548 178.1033 -57.9471 -177.4143 61.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2694 LenP2D= 9718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.50D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00283 0.00323 0.00436 0.00707 0.02312 0.03447 0.03481 0.03826 0.04081 0.04418 0.04712 0.04852 0.05049 0.05242 0.05403 0.05577 0.05633 0.07533 0.08418 0.09104 0.10091 0.12069 0.12248 0.12666 0.14646 0.15896 0.15969 0.16049 0.16122 0.16536 0.17398 0.17720 0.20765 0.22177 0.24408 0.27041 0.29334 0.29380 0.30126 0.30477 0.31781 0.32041 0.32351 0.32705 0.32789 0.32863 0.33972 0.34112 0.34155 0.34364 0.34510 0.34809 0.34997 0.35241 0.41341 0.52258 RFO step: Lambda=-3.37543761D-07. 1 2 3 0.00218192 0.00000533 0.00000000 0.00000500 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.79645 1.87054 2.84938 2.85500 2.81487 2.87373 2.07735 2.06826 2.06899 2.07713 2.90668 2.08821 2.11058 2.91614 2.10218 2.91838 2.09073 2.09483 2.08761 2.09232 2.09222 1.89790 2.01318 2.03312 2.06153 2.01474 2.04410 2.09947 2.00632 2.01533 2.05937 2.09717 2.04568 2.00882 1.92995 1.88486 1.97998 1.88458 1.90032 1.88123 1.81544 1.95499 1.91982 1.98481 1.89036 1.89635 1.97665 1.88193 1.90129 1.91137 1.91423 1.87547 1.93735 1.94087 1.95212 1.87687 1.86345 1.88968 3.07526 -1.05697 1.05396 0.01230 -2.45927 2.49602 0.02210 -2.95959 1.26509 -0.81888 -1.77073 2.45394 0.36998 -2.58291 0.00449 0.00025 2.58765 -3.05959 1.09224 -1.01768 -1.00091 -3.13226 1.04100 1.03709 -1.09427 3.07900 1.05847 -3.10697 -1.07671 3.11065 -1.05479 0.97548 -1.06597 1.05178 3.08204 3.04877 0.95999 -1.15513 0.94768 -1.14111 3.02696 -1.10645 3.08795 0.97283 0.00007 0.00006 -0.00003 -0.00005 -0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00005 -0.00009 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00003 -0.00006 0.00004 -0.00002 -0.00002 0.00007 -0.00001 0.00002 -0.00008 0.00002 0.00005 -0.00005 0.00003 0.00002 0.00004 -0.00006 -0.00007 0.00004 0.00003 -0.00004 -0.00005 0.00005 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00009 -0.00020 -0.00025 -0.00014 -0.00014 0.00007 0.00007 0.00007 0.00008 -0.00008 -0.00007 0.00010 0.00020 -0.00002 0.00007 -0.00004 0.00008 -0.00001 0.00005 0.00008 -0.00026 0.00025 0.00023 0.00019 -0.00012 0.00038 0.00001 -0.00028 -0.00011 0.00015 0.00003 0.00041 -0.00031 -0.00009 0.00003 -0.00018 -0.00017 0.00029 0.00012 0.00025 -0.00040 0.00021 0.00008 -0.00031 0.00018 0.00002 0.00042 -0.00060 -0.00006 0.00015 0.00008 0.00021 -0.00019 -0.00009 0.00009 0.00020 -0.00020 -0.00120 -0.00117 -0.00106 -0.00020 0.00023 -0.00030 0.00022 -0.00056 -0.00033 -0.00038 -0.00037 -0.00013 -0.00019 -0.00010 0.00005 0.00002 0.00017 0.00171 0.00199 0.00193 0.00160 0.00188 0.00182 0.00180 0.00208 0.00202 0.00185 0.00208 0.00208 0.00194 0.00216 0.00217 0.00172 0.00195 0.00195 0.00197 0.00184 0.00230 0.00146 0.00134 0.00180 0.00132 0.00120 0.00165 0.00021 0.00005 0.00000 -0.00004 -0.00004 -0.00009 -0.00001 -0.00004 -0.00003 -0.00002 -0.00012 0.00001 0.00007 -0.00004 0.00005 -0.00007 -0.00005 -0.00001 -0.00006 -0.00003 0.00008 -0.00030 0.00003 0.00012 0.00010 0.00038 -0.00059 -0.00019 0.00025 0.00052 0.00009 -0.00023 -0.00069 0.00026 -0.00021 0.00014 -0.00013 -0.00009 0.00032 -0.00002 -0.00004 -0.00046 0.00009 0.00016 -0.00006 0.00029 -0.00007 0.00013 -0.00029 -0.00042 0.00020 0.00049 -0.00025 -0.00019 0.00016 0.00041 -0.00011 0.00000 -0.00490 -0.00499 -0.00486 0.00088 -0.00027 0.00052 -0.00085 0.00090 0.00105 0.00107 0.00092 0.00107 0.00108 0.00114 -0.00005 0.00020 -0.00099 -0.00177 -0.00127 -0.00171 -0.00178 -0.00128 -0.00172 -0.00169 -0.00118 -0.00162 -0.00030 -0.00079 -0.00029 -0.00056 -0.00105 -0.00055 -0.00032 -0.00081 -0.00031 0.00225 0.00203 0.00205 0.00243 0.00221 0.00223 0.00197 0.00175 0.00176 0.00023 0.00014 -0.00020 -0.00029 -0.00018 -0.00024 0.00006 0.00003 0.00004 0.00006 -0.00020 -0.00007 0.00017 0.00016 0.00003 0.00001 -0.00009 0.00007 -0.00007 0.00003 0.00016 -0.00057 0.00028 0.00035 0.00028 0.00026 -0.00021 -0.00018 -0.00004 0.00041 0.00024 -0.00019 -0.00028 -0.00006 -0.00030 0.00017 -0.00031 -0.00026 0.00061 0.00010 0.00021 -0.00086 0.00030 0.00025 -0.00037 0.00048 -0.00006 0.00055 -0.00089 -0.00048 0.00034 0.00057 -0.00005 -0.00038 0.00006 0.00049 0.00009 -0.00020 -0.00611 -0.00616 -0.00592 0.00068 -0.00004 0.00022 -0.00063 0.00034 0.00073 0.00068 0.00055 0.00094 0.00089 0.00104 -0.00001 0.00022 -0.00082 -0.00006 0.00072 0.00022 -0.00018 0.00060 0.00010 0.00011 0.00089 0.00039 0.00155 0.00129 0.00179 0.00137 0.00111 0.00161 0.00140 0.00114 0.00164 0.00421 0.00387 0.00434 0.00389 0.00355 0.00402 0.00328 0.00294 0.00341 2.79668 1.87069 2.84918 2.85472 2.81469 2.87349 2.07740 2.06829 2.06904 2.07719 2.90648 2.08815 2.11074 2.91630 2.10221 2.91839 2.09064 2.09490 2.08754 2.09235 2.09239 1.89733 2.01346 2.03346 2.06182 2.01499 2.04389 2.09929 2.00628 2.01574 2.05962 2.09697 2.04540 2.00877 1.92966 1.88503 1.97967 1.88432 1.90092 1.88132 1.81564 1.95412 1.92012 1.98506 1.88999 1.89683 1.97660 1.88248 1.90041 1.91089 1.91458 1.87604 1.93730 1.94049 1.95218 1.87737 1.86354 1.88949 3.06915 -1.06313 1.04803 0.01297 -2.45931 2.49623 0.02147 -2.95925 1.26582 -0.81819 -1.77018 2.45488 0.37087 -2.58187 0.00449 0.00047 2.58683 -3.05965 1.09296 -1.01746 -1.00109 -3.13166 1.04110 1.03720 -1.09337 3.07939 1.06002 -3.10568 -1.07492 3.11203 -1.05368 0.97709 -1.06456 1.05292 3.08368 3.05299 0.96386 -1.15079 0.95157 -1.13755 3.03098 -1.10317 3.09089 0.97624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000033 0.009690 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.544131e-07 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 6 21 3 4 5 4 9 10 11 12 6 13 14 7 15 8 16 17 18 19 20 1.4798 0.9898 1.5078 1.5108 1.4896 1.5207 1.0993 1.0945 1.0949 1.0992 1.5381 1.105 1.1169 1.5432 1.1124 1.5443 1.1064 1.1085 1.1047 1.1072 1.1072 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 3 4 2 2 4 4 9 2 2 3 3 11 2 2 2 6 6 13 1 1 1 5 5 7 6 6 6 8 8 16 7 7 7 18 18 19 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 5 5 9 10 9 10 10 11 12 11 12 12 6 13 14 13 14 14 5 7 15 7 15 15 8 16 17 16 17 17 18 19 20 19 20 20 108.7414 115.3465 116.489 118.1171 115.4359 117.1183 120.2906 114.9535 115.4699 117.9934 120.1587 117.2089 115.097 110.5783 107.9947 113.4445 107.9787 108.8801 107.7863 104.0169 112.0125 109.9974 113.7212 108.3099 108.653 113.2539 107.8266 108.936 109.5133 109.6775 107.4568 111.0018 111.2034 111.848 107.537 106.7678 108.2708 -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 = -0.0001|-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|-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 = -0.0001|-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 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 21 21 21 5 5 5 5 3 3 3 4 4 4 9 9 10 10 2 2 2 13 13 13 14 14 14 1 1 1 5 5 5 15 15 15 6 6 6 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 7 15 9 10 11 12 6 13 14 6 13 14 11 12 11 12 1 7 15 1 7 15 1 7 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 176.1993 -60.5597 60.3872 0.7045 -140.9059 143.0113 1.2664 -169.5718 72.4842 -46.9182 -101.4555 140.6006 21.1982 -147.9897 0.2574 0.0141 148.2612 -175.3017 62.5808 -58.3089 -57.3479 -179.4654 59.6449 59.4207 -62.6968 176.4135 60.6459 -178.0163 -61.6908 178.2273 -60.435 55.8906 -61.0754 60.2623 176.5879 174.6817 55.0033 -66.184 54.2979 -65.3805 173.4321 -63.3952 176.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,7,3,4,5,6,2,1/E:(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617429 0.000000 4.848484 1.494452 0.000000 4.686640 1.495803 1.513587 0.000000 2.325374 1.482888 2.537740 2.548487 0.000000 1.447804 2.449842 3.843848 3.449207 1.543625 0.000000 2.452801 3.175821 4.483447 3.572777 2.572210 1.534374 0.000000 3.112301 4.433144 5.833196 4.881691 3.920166 2.538569 1.524844 0.000000 5.014020 2.262840 1.090103 2.268392 2.762528 4.257896 4.946744 6.392205 0.000000 5.636900 2.191788 1.094140 2.271818 3.410929 4.607225 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2.214480 2.276895 1.094864 3.443989 4.085557 3.781243 5.101552 3.168403 2.622810 0.000000 4.555545 2.247133 2.247067 1.099172 2.715542 3.551571 3.296608 4.779150 2.524385 3.170557 1.851430 0.000000 2.558288 2.111141 2.869162 3.376887 1.105034 2.153201 3.510068 4.728890 2.841078 3.579487 4.276372 3.648899 0.000000 2.594778 2.188607 2.766358 2.663700 1.116869 2.173728 2.845207 4.260993 2.576487 3.811283 3.683822 2.387472 1.795132 0.000000 2.133835 2.706744 4.172719 3.904665 2.162978 1.112423 2.171843 2.823282 4.664018 4.763845 4.354722 4.257452 2.462784 3.085131 0.000000 3.437490 2.693796 3.968939 2.840611 2.807467 2.156549 1.106365 2.179558 4.622600 4.671285 2.927469 2.931910 3.797776 3.208103 2.475074 0.000000 2.767084 3.385352 4.448244 3.407169 2.790203 2.172656 1.108537 2.183294 4.709346 5.405260 3.888184 2.929849 3.788513 2.599974 3.085188 1.785703 0.000000 4.081646 5.103077 6.407516 5.240350 4.770974 3.533506 2.197336 1.104716 6.932356 7.160551 5.275484 5.045688 5.646311 4.972983 3.802260 2.496227 2.557627 0.000000 3.372639 4.670208 6.145565 5.298432 4.270176 2.814266 2.201769 1.107210 6.723674 6.784690 5.414430 5.392090 4.894215 4.812549 2.606679 2.571453 3.111328 1.784218 0.000000 2.814431 5.134823 6.489792 5.616682 4.320965 2.910652 2.209842 1.107158 6.814403 7.335622 5.965735 5.371183 4.974715 4.475266 3.289493 3.111692 2.522906 1.775361 1.794531 0.000000 0.989850 4.477543 5.768479 5.409537 3.256996 2.027542 2.693264 2.691335 5.894397 6.600796 6.054891 5.295352 3.458766 3.524057 2.397482 3.690828 3.073771 3.740044 2.901454 2.224197 0.000000 3.6397288 1.1104084 0.9092547 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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2696 LenP2D= 9732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.52D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.665984877659 -365.718115543362 -0.052130665703 -365.843417435824 -0.125301892462 -365.847295578300 -0.003878142476 -365.849950917824 -0.002655339524 -365.849970553366 -0.000019635542 -365.849974681045 -0.000004127679 -365.849967592095 0.000007088950 -365.849967593296 -0.000000001201 -365.849967732279 -0.000000138983 -365.849967751335 -0.000000019057 -365.849967753650 -0.000000002314 -365.849967753725 -0.000000000075 -365.849967753724 0.000000000001 -365.849967753726 -0.000000000002 -365.849967754 15 3.642744403359e+02 -1.636504506910e+03 5.144727988202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17096269. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52336322e-01 -6.39565597e-01 4.41359489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003412387 0.021558019 0.007769557 -0.001783134 0.005133868 0.001981562 0.010023357 -0.000804096 -0.006847201 0.003660565 -0.011608819 -0.003650884 -0.000454234 0.004579672 -0.015752667 0.007685870 0.004976039 0.006308262 0.009575525 -0.006597955 -0.000890355 -0.002914018 -0.006742761 -0.000315864 -0.004200670 0.002900460 0.008006375 0.000270736 -0.002670384 -0.001791645 0.002070525 -0.000683813 -0.002839025 -0.002612439 0.005872771 0.007380582 -0.002102788 -0.007530528 -0.000931131 0.000026667 -0.003924223 0.004142090 0.006903479 -0.006340152 0.002789849 -0.001504262 0.000489587 -0.001720645 0.000795828 0.003100629 -0.000195045 -0.003025094 -0.003809066 0.002753345 0.001499811 -0.000392744 -0.005349258 -0.006530518 0.005071526 0.000598208 -0.013972819 -0.002578029 -0.001446110 0.021558019 0.005926562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.855909464120 -365.855968824668 -0.000059360547 -365.855968793031 0.000000031636 -365.855983785218 -0.000014992187 -365.855983670679 0.000000114539 -365.855983900383 -0.000000229703 -365.855983907019 -0.000000006636 -365.855983907694 -0.000000000675 -365.855983907717 -0.000000000023 -365.855983907733 -0.000000000016 -365.855983908 10 3.640287756296e+02 -1.633349398330e+03 5.130507531450e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17096189. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 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 -18.751604 -13.999354 -9.942248 -9.922749 -9.922372 -9.914982 -9.890662 -9.889281 -0.918686 -0.876129 -0.713082 -0.673397 -0.595134 -0.553701 -0.543222 -0.507519 -0.459688 -0.436293 -0.406640 -0.404234 -0.391651 -0.376202 -0.336009 -0.331259 -0.319469 -0.311846 -0.299112 -0.284476 -0.278359 -0.260471 -0.212394 -0.183886 0.035123 0.061982 0.075964 0.091033 0.095844 0.107523 0.126971 0.129513 0.137071 0.146146 0.155721 0.163293 0.169924 0.179130 0.191004 0.209438 0.211636 0.220791 0.230695 0.247368 0.259920 0.268629 0.281878 0.296746 0.305592 0.316558 0.336625 0.341543 0.347353 0.364888 0.376541 0.402258 0.421173 0.437553 0.446174 0.459170 0.479295 0.527439 0.556273 0.591550 0.658159 0.713242 0.759496 0.802334 0.824673 0.875175 0.885781 0.901109 0.924182 0.966974 0.975083 1.013462 1.042601 1.065414 1.080961 1.097587 1.119275 1.142022 1.165175 1.206741 1.219825 1.233753 1.287271 1.374565 1.505721 1.683695 22.461165 22.486352 22.587173 22.602021 22.646277 22.662310 31.505582 41.513083 29.118711 22.048987 15.960297 15.957571 15.957161 15.957336 15.957654 15.957528 2.506443 1.742391 1.527134 1.444444 1.603007 1.381428 1.466344 1.382092 1.283917 1.033818 1.463118 1.085380 1.124514 1.128871 1.220005 1.068213 1.387859 1.231693 1.237039 1.538179 1.674741 1.704678 2.157790 1.706044 1.504620 1.442282 1.530821 1.159315 1.267630 1.126578 1.287555 1.175159 1.534333 1.275517 1.282173 1.194661 1.189558 1.285129 1.216411 1.105118 1.227030 1.393004 1.120031 1.564994 1.461729 1.732256 1.456063 1.366285 1.330400 1.521533 1.927251 1.683247 1.464180 1.848170 2.506699 1.495099 2.368335 2.319219 2.211826 2.331318 1.983845 1.813399 2.004495 1.834693 2.350486 2.287720 2.453609 2.583692 2.470785 2.914594 2.944091 2.969318 3.058479 2.897186 2.768174 2.837719 2.866629 2.628368 2.524767 2.579239 2.567029 2.664326 2.611584 2.639072 2.696919 2.808286 2.862614 3.229506 3.739867 4.761494 57.409613 57.414529 57.391037 57.394328 57.390158 57.373219 80.073000 105.849741 3.640287756296D+02 PT522.900S 2017-12-16T14:21:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.454712 -0.101878 -0.408610 -0.433446 -0.444809 -0.005189 -0.425095 -0.694310 0.220683 0.232065 0.234144 0.221065 0.246767 0.190570 0.205614 0.223174 0.215880 0.228647 0.226435 0.191002 0.332005 0.00000 -9.91498 -9.89066 -9.88928 -0.91869 -0.87613 -0.71308 -0.67340 -0.59513 -0.55370 -0.54322 -0.50752 -0.45969 -0.43629 -0.40664 -0.40423 -0.39165 -0.37620 -0.33601 -0.33126 -0.31947 -0.31185 -0.29911 -0.28448 -0.27836 -0.26047 -0.21239 -0.18389 0.03512 0.06198 0.07596 0.09103 0.09584 0.10752 0.12697 0.12951 0.13707 0.14615 0.15572 0.16329 0.16992 0.17913 0.19100 0.20944 0.21164 0.22079 0.23069 0.24737 0.25992 0.26863 0.28188 0.29675 0.30559 0.31656 0.33663 0.34154 0.34735 0.36489 0.37654 0.40226 0.42117 0.43755 0.44617 0.45917 0.47930 0.52744 0.55627 0.59155 0.65816 0.71324 0.75950 0.80233 0.82467 0.87518 0.88578 0.90111 0.92418 0.96697 0.97508 1.01346 1.04260 1.06541 1.08096 1.09759 1.11927 1.14202 1.16518 1.20674 1.21982 1.23375 1.28727 1.37456 1.50572 1.68370 22.46116 22.48635 22.58717 22.60202 22.64628 22.66231 31.50558 41.51308 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 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 -18.75160 -13.99935 -9.94225 -9.92275 -9.92237 -9.91498 -9.89066 -9.88928 -0.91869 -0.87613 -0.71308 -0.67340 -0.59513 -0.55370 -0.54322 -0.50752 -0.45969 -0.43629 -0.40664 -0.40423 -0.39165 -0.37620 -0.33601 -0.33126 -0.31947 -0.31185 -0.29911 -0.28448 -0.27836 -0.26047 -0.21239 -0.18389 0.03512 0.06198 0.07596 0.09103 0.09584 0.10752 0.12697 0.12951 0.13707 0.14615 0.15572 0.16329 0.16992 0.17913 0.19100 0.20944 0.21164 0.22079 0.23069 0.24737 0.25992 0.26863 0.28188 0.29675 0.30559 0.31656 0.33663 0.34154 0.34735 0.36489 0.37654 0.40226 0.42117 0.43755 0.44617 0.45917 0.47930 0.52744 0.55627 0.59155 0.65816 0.71324 0.75950 0.80233 0.82467 0.87518 0.88578 0.90111 0.92418 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-0.00629 -0.04079 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85947 0.94438 0.92396 0.99571 1.15521 1.28242 0.23010 0.43968 0.49894 1.15983 0.83034 0.87297 0.83007 0.87128 0.92225 1.10365 0.06890 0.12082 0.33135 1.17430 0.81433 0.74843 0.59760 0.82127 0.90362 0.91777 0.09454 0.14428 0.18720 1.17431 0.81432 0.74895 0.59849 0.87412 0.87490 0.89212 0.14442 0.12737 0.17272 1.17436 0.81413 0.73933 0.63357 0.83772 0.87525 0.91375 0.06667 0.14253 0.24162 1.17450 0.81405 0.74767 0.53192 0.82435 0.78906 0.91273 0.03962 0.04696 0.14733 1.17429 0.81427 0.72651 0.60096 0.87136 0.88152 0.91170 0.07715 0.12372 0.18092 1.17425 0.81437 0.72245 0.69794 0.87427 0.91486 0.91426 0.14372 0.24478 0.21798 0.51255 0.27086 0.51495 0.24878 0.51533 0.24637 0.51235 0.27092 0.51314 0.24183 0.51005 0.30301 0.51538 0.28710 0.51198 0.26582 0.51162 0.28780 0.51024 0.25994 0.50992 0.27370 0.51166 0.28596 0.49023 0.17140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.462225 -0.111452 -0.403347 -0.421709 -0.438935 -0.028174 -0.362401 -0.718883 0.216593 0.236273 0.238306 0.216724 0.245038 0.186937 0.197522 0.222204 0.200589 0.229816 0.216376 0.202373 0.338374 0.00000 -9.06760118e-02 -5.24211005e-01 2.12617401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2305 -1.3324 0.5404 1.4562 -43.4094 -52.8733 -52.0711 1.6102 3.2855 -1.5931 6.0419 -3.4220 -2.6198 1.6102 3.2855 -1.5931 -2.6673 -10.6584 2.7483 9.0264 7.1578 -4.2794 0.8911 0.2695 -2.9233 4.3677 -1170.7435 -384.1476 -114.7355 -36.2407 -23.1575 -1.0076 1.1645 1.0094 4.1703 -261.5035 -230.6847 -84.0467 3.4051 -0.4157 -1.4103 0 -365.8559839 7.412E-9 5.208E-5 4.491972,-2.5441797,-1.9477923,1.1971255,2.4426908,-1.1844673 C01 [X(C6H13N1O1)] -0.090676 -0.524211 0.2126174 @ 0.000010961 0.000060221 0.000147909 0.000014317 0.000007293 0.000145180 -0.000021095 -0.000008560 -0.000068603 -0.000052744 -0.000034790 -0.000105269 -0.000050463 0.000009908 -0.000072175 0.000121676 -0.000063505 -0.000064526 0.000013037 -0.000050595 0.000048406 0.000015933 -0.000112131 -0.000070041 -0.000020588 -0.000031778 0.000042055 0.000000669 -0.000025103 0.000017680 0.000017064 -0.000004707 0.000015952 0.000018100 0.000047330 0.000015262 -0.000021468 -0.000008290 -0.000009848 0.000059158 0.000001574 0.000037831 0.000022473 0.000031964 -0.000018338 -0.000077413 0.000002917 -0.000053594 0.000008165 0.000058386 0.000013908 0.000011086 0.000053747 0.000059355 0.000027689 0.000044996 0.000004860 -0.000060040 0.000046957 -0.000014428 -0.000036515 -0.000025835 -0.000071577 102.0703 AuxInfo=1/0/N:8,7,3,4,5,6,2,1/E:(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000236115 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,7,3,4,5,6,2,1/E:(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30908.inp" -scrdir="/scratch/" chk=000236115-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 000236115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000162 0.000056 0.014357 0.004133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.4138560321 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:8,7,3,4,5,6,2,1/E:(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722103 0.000000 4.910154 1.507826 0.000000 4.673667 1.510804 1.520713 0.000000 2.378735 1.489566 2.532851 2.551243 0.000000 1.479816 2.489044 3.866460 3.462289 1.538149 0.000000 2.506592 3.053188 4.373051 3.420280 2.580111 1.543156 0.000000 3.052479 4.480894 5.870379 4.897504 3.958854 2.578390 1.544342 0.000000 4.954889 2.245945 1.099284 2.246111 2.690092 4.190306 4.818437 6.345421 0.000000 5.776460 2.211111 1.094478 2.278034 3.419884 4.668516 5.205751 6.639863 1.849723 0.000000 5.428506 2.214480 2.276895 1.094864 3.443989 4.085557 3.781242 5.101551 3.168403 2.622810 0.000000 4.555545 2.247133 2.247068 1.099172 2.715542 3.551572 3.296608 4.779150 2.524386 3.170557 1.851430 0.000000 2.558289 2.111140 2.869162 3.376887 1.105034 2.153200 3.510068 4.728890 2.841079 3.579487 4.276372 3.648899 0.000000 2.594779 2.188607 2.766358 2.663700 1.116868 2.173728 2.845207 4.260992 2.576487 3.811282 3.683822 2.387472 1.795132 0.000000 2.133836 2.706744 4.172719 3.904665 2.162979 1.112423 2.171843 2.823281 4.664019 4.763845 4.354721 4.257452 2.462784 3.085131 0.000000 3.437490 2.693796 3.968939 2.840611 2.807466 2.156549 1.106365 2.179558 4.622600 4.671285 2.927469 2.931910 3.797776 3.208102 2.475074 0.000000 2.767085 3.385352 4.448244 3.407169 2.790204 2.172657 1.108537 2.183293 4.709347 5.405260 3.888183 2.929850 3.788514 2.599974 3.085188 1.785702 0.000000 4.081646 5.103077 6.407517 5.240349 4.770974 3.533506 2.197336 1.104716 6.932356 7.160551 5.275484 5.045688 5.646311 4.972983 3.802260 2.496228 2.557627 0.000000 3.372639 4.670208 6.145565 5.298432 4.270177 2.814266 2.201769 1.107210 6.723674 6.784690 5.414430 5.392090 4.894215 4.812549 2.606679 2.571453 3.111328 1.784219 0.000000 2.814431 5.134823 6.489793 5.616681 4.320966 2.910653 2.209842 1.107158 6.814403 7.335622 5.965734 5.371182 4.974715 4.475266 3.289493 3.111691 2.522906 1.775360 1.794531 0.000000 0.989849 4.477543 5.768479 5.409537 3.256996 2.027542 2.693264 2.691335 5.894398 6.600796 6.054891 5.295352 3.458766 3.524057 2.397481 3.690827 3.073771 3.740044 2.901453 2.224197 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:8,7,3,4,5,6,2,1/E:(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.6397274 1.1104084 0.9092546 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= 2775 NPrTT= 13737 LenC2= 2696 LenP2D= 9732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.52D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.680198076132 -365.729444220938 -0.049246144806 -365.848389847341 -0.118945626403 -365.852814518956 -0.004424671615 -365.855919455754 -0.003104936798 -365.855951052505 -0.000031596751 -365.855956655160 -0.000005602654 -365.855957357414 -0.000000702254 -365.855981028899 -0.000023671486 -365.855981105043 -0.000000076144 -365.855981103587 0.000000001456 -365.855981117285 -0.000000013698 -365.855981117666 -0.000000000381 -365.855981117690 -0.000000000024 -365.855981117687 0.000000000003 -365.855981118 15 3.640287783408e+02 -1.633349333330e+03 5.130507178397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17096369. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17095579. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 6.95D+01 1.99D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 6.46D+00 4.49D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 1.44D-02 1.46D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 2.24D-06 1.88D-04. 25 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 6.32D-11 9.24D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.63D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 280 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.221 0.579 72.811 -0.297 -0.344 60.311 121.375 -1.604 117.229 -0.622 -0.123 103.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.900S 2017-12-16T14:23:30.000+01:00 -18.75160 -13.99935 -9.94225 -9.92274 -9.92237 -9.91498 -9.89066 -9.88928 -0.91869 -0.87613 -0.71308 -0.67340 -0.59513 -0.55370 -0.54322 -0.50752 -0.45969 -0.43629 -0.40664 -0.40424 -0.39165 -0.37620 -0.33601 -0.33126 -0.31947 -0.31185 -0.29911 -0.28448 -0.27836 -0.26047 -0.21239 -0.18388 0.03512 0.06198 0.07596 0.09103 0.09584 0.10752 0.12697 0.12951 0.13707 0.14614 0.15572 0.16329 0.16992 0.17913 0.19100 0.20944 0.21164 0.22079 0.23070 0.24737 0.25992 0.26863 0.28188 0.29674 0.30559 0.31656 0.33662 0.34154 0.34735 0.36488 0.37654 0.40227 0.42117 0.43755 0.44617 0.45917 0.47929 0.52744 0.55628 0.59155 0.65816 0.71324 0.75949 0.80233 0.82467 0.87517 0.88578 0.90111 0.92418 0.96697 0.97508 1.01346 1.04260 1.06541 1.08096 1.09759 1.11928 1.14202 1.16518 1.20674 1.21983 1.23375 1.28727 1.37456 1.50572 1.68370 22.46117 22.48635 22.58717 22.60202 22.64628 22.66231 31.50558 41.51308 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 O N C C C C C C H H H H H H H H H H H H H -0.462227 -0.111449 -0.403377 -0.421645 -0.438967 -0.028168 -0.362379 -0.718903 0.216595 0.236270 0.238302 0.216696 0.245050 0.186948 0.197516 0.222198 0.200584 0.229822 0.216383 0.202376 0.338375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.123852 -0.111449 0.049487 0.033353 -0.006969 0.169348 0.060404 -0.070322 0.00000 -9.08441314e-02 -5.31032492e-01 1.94915454e-01 8.92208459e+01 5.78969137e-01 7.28109062e+01 -2.96947157e-01 -3.44396635e-01 6.03107420e+01 -0.0005 0.0007 0.0008 7.1604 9.5177 26.1468 64.5068 79.9732 103.4357 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 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 64.4856 79.8464 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