Gaussian 09 GINC-KIMIK2063 CBGUSER 000096706 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.05499999999999 0 1 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s3s4;s5;s3;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7879.inp" -scrdir="/scratch/" chk=000096706.chk nprocshared=4 mem=3GB #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 000096706 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 6 6 7 7 8 4 4 5 7 9 5 6 8 10 8 11 12 1.2646 1.2646 1.3705 1.3705 1.011 1.3999 1.3775 1.4168 1.0817 1.3774 1.0809 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 1 1 2 3 3 4 5 5 8 3 3 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 9 9 2 5 5 4 6 6 8 10 10 8 11 11 7 12 12 109.5776 125.4641 124.9583 120.4455 119.7751 119.7794 121.4422 107.8321 130.7256 107.3788 126.1545 126.4667 107.8381 120.6407 131.5211 107.3733 126.9922 125.6345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 5 5 9 9 1 1 2 2 3 3 4 4 5 5 10 10 3 3 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 4 6 4 6 8 11 8 11 3 6 3 6 8 10 8 10 7 12 7 12 6 12 6 12 -179.9396 -0.0295 0.0609 179.9709 0.0373 -179.9889 -179.9631 0.0107 179.8928 0.0058 -0.1389 179.9741 0.0103 -179.9735 179.909 -0.0748 0.0122 -179.9913 179.996 -0.0075 -0.0301 179.9734 -180.0 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 6025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.80D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01693 0.01998 0.02077 0.02082 0.02105 0.02182 0.02241 0.02277 0.10110 0.10172 0.15934 0.16005 0.16012 0.21968 0.23684 0.24431 0.25040 0.32102 0.35809 0.35869 0.35967 0.40351 0.42019 0.44954 0.45810 0.47961 0.50192 0.53616 0.68753 0.73647 RFO step: Lambda=-6.76815095D-07. 1 2 0.00034488 0.00000015 0.00000045 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.44374 2.47107 2.63107 2.61269 1.93049 2.69861 2.65767 2.69746 2.05426 2.67047 2.05573 2.05613 1.89521 2.13572 2.25225 2.17508 2.07004 2.03807 2.08777 1.90635 2.28907 1.85343 2.18924 2.24052 1.88712 2.12346 2.27261 1.88267 2.20948 2.19104 3.14153 -0.00010 0.00006 -3.14157 0.00025 -3.14153 -3.14148 -0.00007 -3.14111 0.00052 -0.00045 3.14118 -0.00008 -3.14157 3.14147 -0.00002 0.00023 -3.14151 -3.14147 -0.00003 -0.00030 3.14144 3.14150 0.00005 -0.00029 0.00031 0.00032 -0.00004 0.00003 -0.00010 0.00021 0.00014 0.00002 0.00023 0.00005 0.00002 0.00006 -0.00009 0.00003 0.00001 0.00001 -0.00002 0.00009 -0.00010 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00006 0.00012 -0.00003 -0.00013 0.00003 -0.00016 -0.00003 -0.00011 0.00000 -0.00001 -0.00003 -0.00001 -0.00006 -0.00028 0.00034 0.00002 0.00008 -0.00011 -0.00019 0.00007 0.00012 -0.00006 -0.00007 0.00013 0.00003 0.00007 -0.00011 0.00002 0.00004 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00038 -0.00038 0.00040 0.00040 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00040 0.00047 0.00065 -0.00014 0.00007 -0.00024 0.00046 0.00032 0.00007 0.00045 0.00014 0.00005 0.00027 -0.00065 0.00038 -0.00004 0.00012 -0.00008 0.00033 -0.00038 0.00005 0.00019 0.00007 -0.00026 0.00002 0.00025 -0.00027 -0.00009 0.00023 -0.00014 0.00022 0.00025 -0.00004 -0.00001 -0.00059 -0.00017 -0.00031 0.00011 -0.00006 -0.00010 0.00010 0.00006 0.00018 -0.00005 0.00022 -0.00002 -0.00054 -0.00016 -0.00030 0.00008 0.00070 0.00033 0.00023 -0.00014 -0.00046 0.00059 0.00062 -0.00027 0.00010 -0.00040 0.00042 0.00021 0.00007 0.00044 0.00011 0.00004 0.00020 -0.00092 0.00072 -0.00001 0.00020 -0.00019 0.00014 -0.00031 0.00017 0.00013 0.00000 -0.00013 0.00005 0.00033 -0.00038 -0.00007 0.00027 -0.00019 0.00021 0.00024 -0.00004 -0.00001 -0.00059 -0.00016 -0.00032 0.00011 -0.00044 -0.00047 0.00051 0.00047 0.00020 -0.00005 0.00024 -0.00001 -0.00056 -0.00018 -0.00030 0.00008 0.00071 0.00034 0.00023 -0.00014 2.44328 2.47166 2.63169 2.61243 1.93059 2.69822 2.65810 2.69767 2.05433 2.67091 2.05584 2.05616 1.89542 2.13480 2.25297 2.17507 2.07024 2.03787 2.08791 1.90604 2.28924 1.85356 2.18924 2.24039 1.88717 2.12378 2.27223 1.88259 2.20975 2.19085 -3.14145 0.00014 0.00002 -3.14157 -0.00034 3.14150 3.14138 0.00004 -3.14155 0.00005 0.00005 -3.14153 0.00012 3.14157 -3.14148 -0.00003 -0.00033 3.14150 3.14142 0.00006 0.00042 -3.14140 -3.14146 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000092 0.001130 0.000345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.666073e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 4 5 6 6 7 7 8 4 4 5 7 9 5 6 8 10 8 11 12 1.2932 1.3076 1.3923 1.3826 1.0216 1.428 1.4064 1.4274 1.0871 1.4132 1.0878 1.0881 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 5 7 1 1 2 3 3 4 5 5 8 3 3 8 6 6 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 7 9 9 2 5 5 4 6 6 8 10 10 8 11 11 7 12 12 108.5877 122.3679 129.0444 124.623 118.6044 116.7726 119.6202 109.2259 131.1539 106.1936 125.4341 128.3723 108.124 121.6651 130.211 107.8688 126.5937 125.5375 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 9 9 5 5 9 9 1 1 2 2 3 3 4 4 5 5 10 10 3 3 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 4 6 4 6 8 11 8 11 3 6 3 6 8 10 8 10 7 12 7 12 6 12 6 -180.0038 -0.0057 0.0034 -179.9986 0.0141 180.0037 180.0063 -0.004 -179.9726 0.0298 -0.0258 -180.0234 -0.0048 180.0011 -180.007 -0.0011 0.0133 180.0047 180.0071 -0.0015 -0.0171 -180.0086 -180.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.05499999999999 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s3s4;s5;s3;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 2.195227 0.000000 3.558271 2.743793 0.000000 1.264567 1.264605 2.416477 0.000000 2.305873 2.305955 1.370453 1.399895 0.000000 2.927091 3.626527 2.220764 2.524561 1.377486 0.000000 4.540886 4.089520 1.370538 3.568154 2.239478 2.251613 0.000000 4.271881 4.513094 2.220834 3.631568 2.251775 1.416760 1.377382 0.000000 3.965412 2.551150 1.011026 2.712754 2.123229 3.196287 2.118595 3.194355 0.000000 2.861400 4.170904 3.267157 2.934973 2.196713 1.081667 3.298065 2.235814 4.209922 0.000000 5.560279 4.850039 2.134638 4.512459 3.255935 3.317619 1.080884 2.244842 2.502765 4.341835 0.000000 5.167252 5.582849 3.264403 4.651275 3.299516 2.240188 2.190968 1.080903 4.203333 2.710049 2.724523 0.000000 5.3520812 1.6668036 1.2709812 -9.96583 -9.93091 -9.92445 -1.13598 -0.96530 -0.95376 -0.77072 -0.75342 -0.64898 -0.57749 -0.56212 -0.49997 -0.48920 -0.45918 -0.44566 -0.42319 -0.40192 -0.38895 -0.38084 -0.26451 -0.26007 -0.25557 -0.23987 -0.23027 -0.12515 -0.01852 0.02003 0.03920 0.08317 0.10675 0.12610 0.13220 0.14395 0.15605 0.18847 0.22047 0.22645 0.25066 0.28894 0.30320 0.31106 0.31830 0.32230 0.34268 0.37872 0.37883 0.38765 0.41177 0.42813 0.49702 0.51207 0.53617 0.55257 0.57070 0.58795 0.60544 0.63900 0.67932 0.73380 0.74204 0.75842 0.77001 0.80586 0.83708 0.88485 0.89225 0.92682 1.05811 1.11493 1.16958 1.29461 1.34329 1.39980 1.57157 1.76212 22.28492 22.42966 22.57577 22.70449 31.32469 31.43618 41.46817 41.57186 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 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 -18.79017 -18.78755 -14.21524 -14.08331 -9.99547 -9.96583 -9.93091 -9.92445 -1.13598 -0.96530 -0.95376 -0.77072 -0.75342 -0.64898 -0.57749 -0.56212 -0.49997 -0.48920 -0.45918 -0.44566 -0.42319 -0.40192 -0.38895 -0.38084 -0.26451 -0.26007 -0.25557 -0.23987 -0.23027 -0.12515 -0.01852 0.02003 0.03920 0.08317 0.10675 0.12610 0.13220 0.14395 0.15605 0.18847 0.22047 0.22645 0.25066 0.28894 0.30320 0.31106 0.31830 0.32230 0.34268 0.37872 0.37883 0.38765 0.41177 0.42813 0.49702 0.51207 0.53617 0.55257 0.57070 0.58795 0.60544 0.63900 0.67932 0.73380 0.74204 0.75842 0.77001 0.80586 0.83708 0.88485 0.89225 0.92682 1.05811 1.11493 1.16958 1.29461 1.34329 1.39980 1.57157 1.76212 22.28492 22.42966 22.57577 22.70449 31.32469 31.43618 41.46817 41.57186 -0.00105 0.58053 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06304 -0.08184 -0.03677 -0.03952 -0.00029 0.03043 -0.00144 0.01517 0.05535 0.00003 -0.02093 0.04875 0.03111 0.00001 0.01277 0.00174 0.00000 -0.00015 0.00000 -0.00002 -0.00413 0.00000 -0.00001 0.00001 0.00399 -0.00991 -0.00073 -0.02456 0.04188 -0.00993 0.00031 0.00396 0.02305 0.03367 0.00000 0.00201 0.00003 -0.00104 0.00872 -0.00005 -0.00571 0.01093 0.01351 -0.00007 0.00947 0.01090 0.00006 0.00289 0.02572 0.00009 0.00047 -0.00980 0.00684 -0.00208 0.00001 0.00000 0.00605 0.00428 -0.00276 0.00455 0.00231 0.00770 -0.01572 -0.00158 -0.01252 -0.00160 0.01089 0.01349 0.00552 0.00303 0.10040 0.11333 -0.00080 0.00038 0.00029 0.00117 -0.00756 0.00032 -1.19033 -1.25632 -0.00080 0.45931 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.08359 -0.10878 -0.04893 -0.05287 -0.00035 0.04070 -0.00202 0.02036 0.07395 0.00004 -0.02803 0.06520 0.04148 0.00001 0.01703 0.00236 0.00000 -0.00035 0.00001 -0.00002 -0.00550 0.00000 -0.00001 0.00002 0.00537 -0.01354 -0.00103 -0.03306 0.05576 -0.01290 0.00006 0.00592 0.03050 0.04459 0.00000 0.00446 0.00005 -0.00141 0.01203 -0.00007 -0.00899 0.01552 0.01906 -0.00010 0.01305 0.01521 0.00008 0.00431 0.03232 0.00012 -0.00044 -0.01299 0.01075 -0.00126 0.00002 0.00001 0.01086 0.00629 -0.00399 0.00663 0.00378 0.01203 -0.02330 -0.00258 -0.02040 -0.00239 0.01837 0.02282 0.00866 0.00569 0.16843 0.19029 0.00017 -0.00007 -0.00006 -0.00024 0.00532 -0.00026 1.29626 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2.122504 3.251260 2.175899 3.262519 0.000000 2.892000 4.245213 3.326738 2.982425 2.220889 1.087069 3.355363 2.268435 4.254091 0.000000 5.623805 4.834594 2.161949 4.558269 3.284871 3.363535 1.087848 2.272749 2.600533 4.400251 0.000000 5.225945 5.617892 3.311510 4.706428 3.322545 2.252372 2.228963 1.088055 4.282397 2.750963 2.748433 0.000000 5.0131428 1.6531245 1.2431769 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 5997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.08D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -413.907333699051 -413.995471772409 -0.088138073357 -414.049111959347 -0.053640186938 -412.905367606721 1.143744352626 -414.007654703929 -1.102287097209 -414.161556313673 -0.153901609744 -414.173749926701 -0.012193613028 -414.177164249419 -0.003414322717 -414.177298074222 -0.000133824804 -414.177313121863 -0.000015047641 -414.177313512555 -0.000000390692 -414.177308377765 0.000005134790 -414.177308332338 0.000000045428 -414.177308379659 -0.000000047321 -414.177308434072 -0.000000054413 -414.177308452003 -0.000000017932 -414.177308452306 -0.000000000303 -414.177308452342 -0.000000000035 -414.177308452348 -0.000000000006 -414.177308452 19 4.130000442784e+02 -1.680140991722e+03 4.975890774587e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 402653184 MDV= 394940837 LenX= 394940837 LenY= 394932652 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11429146e+00 -5.96202026e-01 -6.89924929e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 6 6 6 6 1 1 1 1 0.009418019 0.042851830 -0.000042815 0.007230808 -0.052374087 -0.000002924 -0.001541969 -0.025206335 0.000050364 0.005161423 0.009142161 0.000087780 -0.002297008 -0.003663198 -0.000093003 -0.007115451 0.030750207 -0.000009256 -0.004406002 -0.022396229 -0.000074619 -0.009361234 0.022585272 0.000056375 0.008053436 -0.006149329 0.000015893 0.002696249 0.003287870 0.000002713 -0.004532554 -0.002418333 -0.000004099 -0.003305717 0.003590171 0.000013591 0.052374087 0.014693996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -414.185578051282 -414.185788163991 -0.000210112709 -414.185743920863 0.000044243128 -414.185791106694 -0.000047185831 -414.185793648867 -0.000002542173 -414.185794744094 -0.000001095227 -414.185776915302 0.000017828793 -414.185776960005 -0.000000044704 -414.185776906282 0.000000053723 -414.185776966683 -0.000000060401 -414.185776983295 -0.000000016611 -414.185776983911 -0.000000000617 -414.185776983997 -0.000000000086 -414.185776983999 -0.000000000001 -414.185776984 14 4.124441101235e+02 -1.668741180029e+03 4.922962388053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 402653184 MDV= 394940837 LenX= 394940837 LenY= 394932652 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= 3916 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 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 -18.796055 -18.794758 -14.212043 -14.086338 -9.999362 -9.972204 -9.937672 -9.931247 -1.104299 -0.952823 -0.939387 -0.755940 -0.746822 -0.641449 -0.575010 -0.556841 -0.504406 -0.472158 -0.455264 -0.445843 -0.423136 -0.393726 -0.387767 -0.381599 -0.265504 -0.256395 -0.255595 -0.237637 -0.235597 -0.132887 -0.027528 0.009903 0.038000 0.069740 0.096176 0.109330 0.120058 0.130320 0.152536 0.180655 0.203459 0.209206 0.254103 0.276032 0.305187 0.308723 0.315563 0.322887 0.338789 0.365667 0.373580 0.385182 0.399063 0.421733 0.491106 0.495785 0.526663 0.545839 0.562334 0.577563 0.580763 0.625753 0.673782 0.723035 0.733759 0.758874 0.769862 0.808712 0.841618 0.888631 0.891864 0.923012 1.051399 1.112791 1.165788 1.295172 1.329166 1.398595 1.573834 1.727432 22.282525 22.425606 22.555270 22.679309 31.323546 31.434213 41.455114 41.547314 29.117159 29.117521 22.047066 22.044823 15.955587 15.957401 15.955997 15.956444 2.465208 2.428299 2.252068 2.049342 1.719169 1.997352 1.478610 1.528616 2.402643 1.623899 1.781548 2.086808 1.759269 1.380789 1.501040 1.369451 2.049646 1.788470 2.396607 2.555567 1.455658 2.471542 1.827947 1.764955 1.502904 2.689310 1.782263 1.768982 1.647297 1.700376 1.532224 1.927056 2.228131 1.860090 1.280690 1.761903 1.351143 1.800485 1.477823 1.399429 1.531269 2.495353 2.001624 1.572878 1.995003 2.365938 2.840059 2.110241 2.441074 2.084478 2.461853 2.497249 2.855520 2.628519 2.655757 2.617641 2.314165 2.560281 2.501434 2.751134 2.587386 2.657388 2.734181 2.817875 2.636443 2.675620 2.691920 3.686439 2.889447 3.848448 4.903300 5.346646 57.407313 57.404708 57.397370 57.384240 80.068390 80.073837 105.851334 105.839369 4.124441101235D+02 PT218.300S 2017-06-29T03:14:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C H H H H -0.210239 -0.238557 -0.345491 0.048300 0.324303 -0.337029 -0.192865 -0.219114 0.350030 0.288851 0.268489 0.263324 0.00000 -9.97220 -9.93767 -9.93125 -1.10430 -0.95282 -0.93939 -0.75594 -0.74682 -0.64145 -0.57501 -0.55684 -0.50441 -0.47216 -0.45526 -0.44584 -0.42314 -0.39373 -0.38777 -0.38160 -0.26550 -0.25640 -0.25559 -0.23764 -0.23560 -0.13289 -0.02753 0.00990 0.03800 0.06974 0.09618 0.10933 0.12006 0.13032 0.15254 0.18065 0.20346 0.20921 0.25410 0.27603 0.30519 0.30872 0.31556 0.32289 0.33879 0.36567 0.37358 0.38518 0.39906 0.42173 0.49111 0.49578 0.52666 0.54584 0.56233 0.57756 0.58076 0.62575 0.67378 0.72303 0.73376 0.75887 0.76986 0.80871 0.84162 0.88863 0.89186 0.92301 1.05140 1.11279 1.16579 1.29517 1.32917 1.39859 1.57383 1.72743 22.28252 22.42561 22.55527 22.67931 31.32355 31.43421 41.45511 41.54731 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 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 -18.79605 -18.79476 -14.21204 -14.08634 -9.99936 -9.97220 -9.93767 -9.93125 -1.10430 -0.95282 -0.93939 -0.75594 -0.74682 -0.64145 -0.57501 -0.55684 -0.50441 -0.47216 -0.45526 -0.44584 -0.42314 -0.39373 -0.38777 -0.38160 -0.26550 -0.25640 -0.25559 -0.23764 -0.23560 -0.13289 -0.02753 0.00990 0.03800 0.06974 0.09618 0.10933 0.12006 0.13032 0.15254 0.18065 0.20346 0.20921 0.25410 0.27603 0.30519 0.30872 0.31556 0.32289 0.33879 0.36567 0.37358 0.38518 0.39906 0.42173 0.49111 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1.13277 0.85881 0.99201 0.93299 1.23494 0.99234 1.05451 0.38211 0.25669 0.37486 1.13277 0.85885 0.98772 0.93710 1.28646 0.92675 1.07105 0.42819 0.23044 0.39542 1.15916 0.83113 0.83877 0.70111 0.99060 1.00823 1.12015 0.11226 0.17526 0.43065 1.15961 0.83055 0.89216 0.62380 0.99704 0.94868 0.98076 0.17356 0.03952 0.31313 1.17428 0.81434 0.77015 0.21164 0.79854 0.86480 0.92585 -0.08082 -0.03203 0.21458 1.17437 0.81427 0.75808 0.50711 0.88826 0.94987 0.78058 0.04276 0.16718 0.22954 1.17441 0.81434 0.76588 0.45356 0.82648 0.94456 0.80849 0.05789 0.09916 0.23440 1.17437 0.81431 0.75577 0.49386 0.92904 0.88998 0.80402 0.09636 0.00272 0.26201 0.47812 0.16683 0.50697 0.20832 0.51019 0.22149 0.51062 0.22955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C H H H H -0.212045 -0.254741 -0.367340 0.041189 0.338676 -0.312022 -0.179184 -0.222433 0.355052 0.284711 0.268311 0.259826 0.00000 -2.09593280e+00 -5.21348099e-01 -7.36465834e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3273 -1.3251 -0.0019 5.4897 -50.3994 -40.5915 -47.3590 1.5153 -0.0016 0.0022 -4.2827 5.5251 -1.2424 1.5153 -0.0016 0.0022 -35.8054 -5.1536 0.0131 -14.1094 -1.5606 -0.0062 9.3370 -0.5058 -0.0009 -0.0071 -771.8383 -243.3185 -46.3306 5.9019 -0.0539 8.1524 -0.0211 -0.0530 -0.0430 -176.8574 -144.6650 -58.7931 -0.0153 -0.0147 1.4699 0 -414.185777 6.484E-9 1.818E-4 -3.1841046,4.1077815,-0.923677,1.1266108,-0.0011955,0.0016623 C01 [X(C4H4N2O2)] -2.0959328 -0.5213481 -0.0007365 @ -0.000154101 -0.000236801 -0.000043564 0.000114587 -0.000278085 -0.000043487 -0.000381442 -0.000178575 0.000012441 -0.000055318 0.000594086 0.000123598 0.000536108 0.000005634 -0.000030283 -0.000001335 0.000118605 -0.000022506 0.000141933 -0.000236407 -0.000032687 -0.000158101 0.000219361 0.000029089 0.000074853 0.000000208 0.000004419 -0.000031018 0.000032054 -0.000001531 -0.000054303 -0.000020198 -0.000000453 -0.000031864 -0.000019881 0.000004964 108.05499999999999 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s3s4;s5;s3;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000096706 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.05499999999999 0 1 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s3s4;s5;s3;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8257.inp" -scrdir="/scratch/" chk=000096706-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 000096706 1 2 3 4 5 6 7 8 9 10 11 12 16 16 14 14 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 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 (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| 0.000592 0.000182 0.001083 0.000463 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -7.475337e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 349.8150805472 88 208 88 29 29 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s3s4;s5;s3;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 0.000000 2.302989 0.000000 3.603355 2.705554 0.000000 1.293171 1.307635 2.437872 0.000000 2.340910 2.330565 1.392302 1.428046 0.000000 2.973659 3.689932 2.281664 2.580809 1.406379 0.000000 4.591100 4.068283 1.382576 3.599682 2.253267 2.296185 0.000000 4.320442 4.537297 2.263641 3.676135 2.266097 1.427433 1.413155 0.000000 3.954011 2.417679 1.021573 2.671972 2.122505 3.251260 2.175898 3.262519 0.000000 2.892000 4.245213 3.326737 2.982426 2.220890 1.087069 3.355363 2.268435 4.254092 0.000000 5.623804 4.834595 2.161949 4.558270 3.284871 3.363535 1.087848 2.272749 2.600533 4.400251 0.000000 5.225944 5.617892 3.311509 4.706428 3.322545 2.252372 2.228963 1.088055 4.282397 2.750963 2.748433 0.000000 C4H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 108.05499999999999 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:12O1O1NNC3C3C3C3HHHH/rB:;;s1s2;s3s4;s5;s3;s6s7;s3;s6;s7;s8;/rC:;;;;;;;;;;;; 5.0131441 1.6531246 1.2431770 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= 1596 NPrTT= 8436 LenC2= 1550 LenP2D= 5997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.08D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -413.913150756946 -413.999509581835 -0.086358824889 -414.077968599595 -0.078459017760 -412.843428279825 1.234540319770 -414.000032564618 -1.156604284793 -414.165490558122 -0.165457993504 -414.138203812477 0.027286745645 -414.173687039496 -0.035483227020 -414.183516080633 -0.009829041137 -414.185720658176 -0.002204577543 -414.185792469086 -0.000071810910 -414.185794437458 -0.000001968371 -414.185776191063 0.000018246395 -414.185775986246 0.000000204816 -414.185776225735 -0.000000239488 -414.185776250808 -0.000000025073 -414.185776274093 -0.000000023285 -414.185776275792 -0.000000001699 -414.185776275949 -0.000000000157 -414.185776275983 -0.000000000034 -414.185776275980 0.000000000003 -414.185776276 21 4.124441159206e+02 -1.668741235400e+03 4.922962626561e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623526. IVT= 43006 IEndB= 43006 NGot= 402653184 MDV= 394940693 LenX= 394940693 LenY= 394932508 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8602443. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.39D-15 2.56D-09 XBig12= 4.55D+02 2.00D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.39D-15 2.56D-09 XBig12= 4.22D+02 5.15D+00. 36 vectors produced by pass 2 Test12= 4.39D-15 2.56D-09 XBig12= 7.91D-01 1.31D-01. 36 vectors produced by pass 3 Test12= 4.39D-15 2.56D-09 XBig12= 1.03D-03 6.56D-03. 31 vectors produced by pass 4 Test12= 4.39D-15 2.56D-09 XBig12= 2.48D-07 6.81D-05. 6 vectors produced by pass 5 Test12= 4.39D-15 2.56D-09 XBig12= 2.21D-11 9.78D-07. 2 vectors produced by pass 6 Test12= 4.39D-15 2.56D-09 XBig12= 3.93D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.171 0.860 72.104 0.000 -0.001 25.336 249.576 6.743 202.893 0.002 0.000 35.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT166.400S 2017-06-29T03:14:59.000+02:00 -18.79605 -18.79476 -14.21204 -14.08634 -9.99936 -9.97220 -9.93767 -9.93125 -1.10430 -0.95282 -0.93939 -0.75594 -0.74682 -0.64145 -0.57501 -0.55684 -0.50441 -0.47216 -0.45526 -0.44584 -0.42314 -0.39373 -0.38777 -0.38160 -0.26550 -0.25640 -0.25559 -0.23764 -0.23560 -0.13289 -0.02753 0.00990 0.03800 0.06974 0.09618 0.10933 0.12006 0.13032 0.15254 0.18065 0.20346 0.20921 0.25410 0.27603 0.30519 0.30872 0.31556 0.32289 0.33879 0.36567 0.37358 0.38518 0.39906 0.42173 0.49111 0.49579 0.52666 0.54584 0.56233 0.57756 0.58076 0.62575 0.67378 0.72304 0.73376 0.75887 0.76986 0.80871 0.84162 0.88863 0.89186 0.92301 1.05140 1.11279 1.16579 1.29517 1.32917 1.39859 1.57383 1.72743 22.28252 22.42561 22.55527 22.67931 31.32355 31.43421 41.45511 41.54731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C H H H H -0.212045 -0.254742 -0.367341 0.041189 0.338678 -0.312022 -0.179184 -0.222434 0.355053 0.284711 0.268311 0.259827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N C C C C -0.212045 -0.254742 -0.012288 0.041189 0.338678 -0.027311 0.089126 0.037393 0.00000 -2.09694419e+00 -5.17268257e-01 -2.59401791e-04 1.02171103e+02 8.60051482e-01 7.21041303e+01 1.88380039e-04 -6.57137000e-04 2.53361772e+01 -10.4230 -5.2515 -0.0006 -0.0005 0.0008 5.4557 111.9616 190.7729 211.3368 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 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 111.9612 190.7725 211.3359 426.7134 518.0686 585.7958 598.0257 680.9946 698.6604 732.3221 746.5578 842.8977 872.5620 901.0143 940.5098 1036.8959 1062.6666 1125.9232 1164.0061 1256.4195 1314.9817 1349.9750 1401.6287 1422.1226 1458.7366 1528.7206 3223.5472 3243.4674 3255.8345 3572.4919 6.6795 6.0360 5.9282 9.1836 7.6653 4.6574 3.2295 2.0273 1.9577 12.0383 1.2087 1.3504 5.7123 1.3672 3.6361 1.3158 1.5791 1.2655 9.5561 1.4054 5.5861 11.0239 5.8864 3.9063 3.8341 4.3335 1.0916 1.0996 1.1077 1.0816 0.0493 0.1294 0.1560 0.9852 1.2121 0.9416 0.6805 0.5539 0.5630 3.8038 0.3969 0.5653 2.5625 0.6540 1.8950 0.8335 1.0507 0.9452 7.6285 1.3071 5.6911 11.8368 6.8135 4.6547 4.8070 5.9669 6.6830 6.8155 6.9181 8.1332 0.5851 0.0752 4.3567 2.6031 0.3152 0.8814 15.4264 10.1138 70.6525 9.0708 136.6403 22.8717 3.4882 1.8400 13.4462 36.6770 28.7124 44.0130 117.5719 2.0044 228.5336 165.2345 94.4245 24.5927 11.1866 24.9877 1.8684 0.2524 2.2261 108.7538 8 8 7 7 6 6 6 6 1 1 1 1 0.00 0.00 0.34 0.00 0.00 -0.36 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 0.00 -0.16 0.00 0.00 0.37 0.00 0.00 -0.48 0.00 0.00 0.35 0.00 0.00 -0.30 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 -0.42 0.00 0.00 -0.20 0.00 0.00 0.22 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 -0.22 0.00 0.00 0.47 0.00 0.00 0.52 -0.27 0.12 0.00 0.29 0.07 0.00 -0.16 -0.12 0.00 0.00 -0.06 0.00 0.01 -0.22 0.00 0.19 -0.10 0.00 -0.13 0.12 0.00 0.11 0.14 0.00 -0.38 -0.21 0.00 0.39 -0.16 0.00 -0.25 0.25 0.00 0.20 0.29 0.00 0.39 -0.11 0.00 0.37 0.11 0.00 -0.23 0.02 0.00 0.18 0.02 0.00 -0.06 0.00 0.00 -0.23 -0.05 0.00 -0.27 0.01 0.00 -0.28 -0.01 0.00 -0.38 -0.04 0.00 -0.34 -0.02 0.00 -0.25 -0.02 0.00 -0.26 0.03 0.00 0.29 0.13 0.00 -0.33 0.17 0.00 -0.11 -0.22 0.00 0.00 0.26 0.00 0.01 -0.20 0.00 0.16 -0.20 0.00 -0.10 -0.01 0.00 0.10 0.00 0.00 -0.28 -0.30 0.00 0.37 -0.27 0.00 -0.23 0.12 0.00 0.20 0.15 0.00 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 0.26 0.00 0.00 0.29 0.00 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.73 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.24 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 0.00 -0.76 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