Gaussian 09 GINC-KIMIK2031 CBGUSER 000086975 EM64L-G09RevD.01 15-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 190.08929999999992 0 1 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21977.inp" -scrdir="/scratch/" chk=000086975.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 000086975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 3 4 5 6 7 7 8 8 9 9 10 10 11 12 14 14 14 7 13 13 14 6 6 13 8 9 10 11 12 11 15 12 16 17 18 19 20 21 1.361 1.4026 1.3632 1.4313 1.2548 1.2548 1.2245 1.42 1.3949 1.3951 1.3948 1.3949 1.3949 1.0867 1.395 1.0865 1.087 1.087 1.0941 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 3 3 4 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 2 2 2 2 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 4 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 2 5 5 19 20 21 20 21 21 114.3776 115.5605 122.0262 118.986 118.9878 119.9847 120.0213 119.994 120.046 119.9411 120.0129 120.0135 120.3444 119.6421 119.9926 120.3528 119.6547 119.9889 122.0243 117.9868 119.9981 122.0501 117.9517 109.0424 125.096 125.8616 110.2519 110.2486 108.1154 110.7189 108.7215 108.7165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 13 13 13 3 3 4 4 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 9 10 2 5 1 5 19 20 21 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 89.9916 -90.0144 179.9769 -0.0023 -179.9732 0.0057 61.2722 -61.2781 -179.999 0.0091 179.9592 179.968 -0.0819 179.9916 0.0308 -0.0025 -179.9632 -179.9905 -0.0289 0.0035 179.9651 179.9515 -0.0422 0.0014 -179.9923 -179.9504 0.0464 -0.0003 179.9966 0.0 179.9939 179.961 -0.045 -0.0021 -179.9991 -179.964 0.039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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= 4851 NPrTT= 25515 LenC2= 4313 LenP2D= 14874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.90D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01277 0.01427 0.01659 0.01943 0.02101 0.02155 0.02156 0.02156 0.02157 0.02158 0.02162 0.02178 0.02206 0.02342 0.09638 0.09888 0.10129 0.10807 0.12507 0.14513 0.16000 0.16000 0.16028 0.16096 0.16136 0.19185 0.22002 0.22361 0.23432 0.24974 0.24999 0.25000 0.25034 0.25086 0.25508 0.28200 0.34019 0.34344 0.34495 0.35166 0.35177 0.35200 0.35215 0.35657 0.41494 0.42365 0.42481 0.44961 0.46294 0.46467 0.46483 0.47122 0.49351 0.53175 0.66946 0.81493 0.93202 RFO step: Lambda=-6.15920745D-08. 1 2 0.00017788 0.00000002 0.00000075 0.00000075 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 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 2.69833 2.65530 2.59675 2.80837 2.43958 2.43958 2.35264 2.80564 2.66458 2.66458 2.66926 2.66926 2.66020 2.06652 2.66020 2.06652 2.06489 2.06488 2.08346 2.08346 2.07484 2.04704 1.99996 2.16682 2.05818 2.05819 2.07444 2.07438 2.13201 2.07383 2.07383 2.13553 2.07797 2.09057 2.11464 2.07797 2.09056 2.11465 2.07144 2.08638 2.12537 2.07144 2.08638 2.12536 1.85306 2.20372 2.22641 1.92267 1.92267 1.82126 1.91310 1.94131 1.94131 1.60616 -1.60746 3.14159 -0.00006 3.14157 0.00003 1.05632 -1.05631 -3.14159 -0.00055 -3.14086 3.14071 0.00040 3.07193 -0.06490 0.00486 -3.13198 -3.07192 0.06489 -0.00484 3.13197 -3.14123 -0.00039 -0.00097 3.13986 3.14124 0.00041 0.00098 -3.13985 -0.00189 3.14048 3.13488 -0.00594 0.00186 -3.14051 -3.13488 0.00593 0.00012 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00008 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00004 0.00000 -0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00006 0.00007 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00007 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00008 -0.00012 0.00004 0.00008 -0.00012 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00004 -0.00004 0.00000 -0.00005 -0.00004 0.00003 0.00004 -0.00004 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00007 0.00006 0.00012 -0.00001 -0.00007 -0.00006 -0.00012 -0.00004 -0.00004 -0.00005 -0.00005 0.00004 0.00004 0.00005 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00022 0.00003 -0.00001 -0.00008 0.00004 0.00004 0.00002 0.00022 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00001 -0.00017 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00004 -0.00008 -0.00001 0.00008 -0.00007 -0.00001 0.00007 -0.00007 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 -0.00016 0.00011 0.00005 0.00009 0.00009 -0.00017 -0.00003 0.00001 0.00001 -0.00025 -0.00020 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00012 -0.00005 0.00006 0.00001 0.00012 0.00002 0.00004 0.00001 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 0.00011 0.00009 0.00000 0.00003 -0.00011 -0.00008 0.00029 0.00004 0.00002 -0.00008 -0.00002 -0.00002 0.00002 0.00020 0.00001 0.00001 0.00001 0.00001 0.00007 0.00001 0.00007 0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 -0.00004 -0.00011 0.00008 -0.00004 -0.00004 0.00004 0.00001 -0.00005 0.00007 0.00007 -0.00015 0.00000 0.00012 -0.00012 0.00000 0.00012 -0.00012 0.00010 0.00012 -0.00021 0.00009 0.00012 -0.00021 -0.00017 0.00012 0.00005 0.00010 0.00009 -0.00014 0.00002 -0.00003 -0.00003 -0.00025 -0.00024 -0.00006 0.00001 0.00003 -0.00004 0.00007 -0.00007 0.00000 0.00004 0.00005 0.00000 0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00000 0.00003 -0.00005 -0.00002 2.69862 2.65534 2.59677 2.80829 2.43955 2.43955 2.35265 2.80585 2.66459 2.66459 2.66927 2.66927 2.66026 2.06653 2.66027 2.06653 2.06490 2.06490 2.08350 2.08350 2.07486 2.04700 1.99985 2.16690 2.05815 2.05814 2.07447 2.07440 2.13196 2.07391 2.07390 2.13538 2.07797 2.09069 2.11451 2.07797 2.09067 2.11453 2.07153 2.08649 2.12516 2.07153 2.08650 2.12515 1.85289 2.20384 2.22646 1.92277 1.92277 1.82112 1.91311 1.94128 1.94128 1.60591 -1.60770 3.14153 -0.00005 -3.14158 0.00000 1.05639 -1.05638 -3.14158 -0.00051 -3.14081 3.14071 0.00041 3.07199 -0.06490 0.00490 -3.13199 -3.07198 0.06489 -0.00489 3.13197 -3.14125 -0.00039 -0.00100 3.13985 3.14126 0.00040 0.00102 -3.13984 -0.00189 3.14045 3.13493 -0.00591 0.00187 -3.14047 -3.13493 0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000020 0.000533 0.000178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.666341e-08 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 3 4 5 6 7 7 8 8 9 9 10 10 11 12 14 14 14 7 13 13 14 6 6 13 8 9 10 11 12 11 15 12 16 17 18 19 20 21 1.4279 1.4051 1.3741 1.4861 1.291 1.291 1.245 1.4847 1.41 1.41 1.4125 1.4125 1.4077 1.0936 1.4077 1.0936 1.0927 1.0927 1.1025 1.1025 1.098 -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 = 0.0001|-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 A30 A31 A32 7 13 3 3 4 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 1 1 2 2 2 2 19 19 20 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 4 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 2 5 5 19 20 21 20 21 21 117.2869 114.589 124.1494 117.9253 117.9253 118.8565 118.8534 122.1554 118.8219 118.8214 122.3566 119.0589 119.7808 121.1597 119.0589 119.7802 121.1603 118.6847 119.5407 121.7746 118.6847 119.5408 121.7744 106.1725 126.2638 127.5637 110.1609 110.1611 104.3503 109.6124 111.229 111.229 -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 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 13 13 7 7 14 14 13 13 13 3 3 4 4 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 13 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 9 10 2 5 1 5 19 20 21 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 92.0261 -92.1005 179.9997 -0.0035 -180.0014 0.0018 60.5227 -60.522 -179.9997 -0.0315 -179.9578 179.9494 0.0231 176.0087 -3.7187 0.2782 -179.4492 -176.0082 3.718 -0.2775 179.4486 -179.9791 -0.0225 -0.0556 179.901 179.9798 0.0232 0.0563 -179.9003 -0.1081 179.9364 179.6155 -0.3401 0.1068 -179.9377 -179.6155 -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 0 190.08929999999992 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252370 0.000000 6.276157 8.269846 0.000000 6.275067 8.268896 2.195200 0.000000 2.332682 2.305068 6.655300 6.654942 0.000000 5.570801 7.594618 1.254775 1.254798 5.999448 0.000000 1.361047 3.492298 4.941830 4.940732 2.678937 4.209754 0.000000 4.150824 6.194917 2.306004 2.306045 4.723888 1.419978 2.789777 0.000000 2.386591 4.328962 4.122706 4.721417 3.310460 3.714445 1.394894 2.415790 0.000000 2.387178 4.329506 4.721622 4.120818 3.311239 3.713863 1.395063 2.416098 2.416100 0.000000 3.658560 5.641909 2.728603 3.570197 4.304551 2.438249 2.416187 1.394781 1.394888 2.790027 0.000000 3.658899 5.642336 3.569419 2.726562 4.305124 2.437073 2.416163 1.394910 2.789719 1.394986 2.416100 0.000000 1.402580 1.363195 6.964801 6.964073 1.224468 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13223 0.85942 0.94301 0.88785 1.01151 1.31483 1.15029 0.14918 0.46123 0.34311 1.13228 0.85941 0.94965 0.86036 0.98042 1.28155 1.19527 0.13031 0.46164 0.36279 1.13267 0.85888 0.98565 0.92073 1.25621 1.01152 1.05249 0.38258 0.23652 0.36269 1.13267 0.85888 0.98565 0.92073 1.25647 1.01114 1.05264 0.38275 0.23627 0.36276 1.13251 0.85916 0.97755 0.84247 1.27779 1.04922 1.06701 0.40416 0.38559 0.22355 1.15952 0.83050 0.89817 0.58211 1.02663 0.96189 0.98426 0.17974 0.04831 0.29906 1.17436 0.81394 0.77869 0.29310 0.77621 0.97841 0.81443 -0.05623 -0.12360 0.17264 1.17428 0.81398 0.77064 0.30551 0.80453 0.96761 0.85570 -0.04829 -0.24237 0.20176 1.17434 0.81405 0.75409 0.53696 0.92314 0.93894 0.77783 0.05338 0.12367 0.22227 1.17434 0.81405 0.75409 0.53699 0.92311 0.93896 0.77775 0.05347 0.12389 0.22226 1.17436 0.81404 0.75715 0.54400 0.92468 0.95381 0.75064 0.10402 0.11863 0.20114 1.17436 0.81404 0.75715 0.54431 0.92469 0.95378 0.75054 0.10388 0.11856 0.20122 1.17446 0.81436 0.80469 0.13045 0.82762 0.80218 0.84255 0.06792 0.14997 0.11318 1.17428 0.81435 0.75228 0.66300 0.83618 0.99221 0.83811 0.13153 0.19543 0.11707 0.51363 0.22490 0.51369 0.22479 0.50968 0.19822 0.50966 0.19818 0.51377 0.24091 0.51374 0.24096 0.51431 0.23838 6.1153 0.0003 -0.4868 6.1346 -85.8904 -72.6166 -85.1258 -0.0024 9.1542 -0.0112 -4.6795 8.5944 -3.9149 -0.0024 9.1542 -0.0112 224.7547 0.0037 -3.0869 7.2053 0.0037 15.7871 -16.9111 -0.0013 -4.5483 -0.0050 -3941.2739 -356.4012 -258.4571 -0.0142 228.2767 -0.0146 -0.0137 -32.0314 0.0073 -782.4136 -736.3088 -111.1884 -0.0658 3.2440 -0.0104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222212 0.000000 6.388317 8.447308 0.000000 6.388297 8.447465 2.281293 0.000000 2.365117 2.350337 6.995834 6.996396 0.000000 5.681129 7.768208 1.290968 1.290969 6.334519 0.000000 1.427897 3.559129 4.991918 4.991914 2.808686 4.255264 0.000000 4.196678 6.292650 2.380360 2.380361 4.976665 1.484681 2.770583 0.000000 2.443457 4.404180 4.178980 4.805711 3.485480 3.780473 1.410037 2.426044 0.000000 2.443417 4.404482 4.805711 4.178974 3.486581 3.780471 1.410035 2.426045 2.468343 0.000000 3.727331 5.752182 2.771916 3.651011 4.552880 2.494288 2.428593 1.412512 1.407715 2.844467 0.000000 3.727305 5.752417 3.651006 2.771908 4.553733 2.494282 2.428593 1.412511 2.844466 1.407717 2.475071 0.000000 1.405126 1.374139 7.184691 7.184954 1.244962 6.497382 2.419275 5.041470 3.281808 3.282376 4.551634 4.552049 0.000000 3.602458 1.486126 9.539802 9.540152 2.775548 8.880388 4.814942 7.437985 5.585587 5.586174 6.894487 6.894970 2.407557 0.000000 2.660397 4.264595 4.856051 5.785804 3.608190 4.674837 2.171589 3.429433 1.093557 3.449850 2.184168 3.937686 3.327944 5.379183 0.000000 2.660321 4.265132 5.785808 4.856051 3.610056 4.674839 2.171580 3.429438 3.449845 1.093556 3.937687 2.184177 3.328919 5.380247 4.337154 0.000000 4.628024 6.554596 2.425322 3.971538 5.340837 2.689884 3.433658 2.170511 2.189885 3.936688 1.092690 3.453267 5.391532 7.647677 2.548951 5.030073 0.000000 4.627986 6.554956 3.971531 2.425311 5.342114 2.689877 3.433656 2.170512 3.936687 2.189885 3.453268 1.092690 5.392146 7.648439 5.030072 2.548961 4.335666 0.000000 3.968680 2.133905 9.684491 9.470338 2.765381 8.931674 5.040698 7.529630 5.953111 5.567786 7.165597 6.847955 2.702431 1.102518 5.919728 5.219463 7.987409 7.483397 0.000000 3.968666 2.133907 9.469853 9.684922 2.765354 8.931653 5.040685 7.529609 5.566998 5.953817 6.847299 7.166186 2.702428 1.102519 5.218006 5.920984 7.482355 7.988346 1.801972 0.000000 4.275567 2.054974 10.436119 10.436366 3.835724 9.775527 5.604172 8.310552 6.385821 6.386222 7.740732 7.741068 3.283310 1.097959 6.113750 6.114477 8.486078 8.486614 1.815959 1.815960 0.000000 2.5063929 0.2653052 0.2559784 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= 148 148 148 148 148 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= 4851 NPrTT= 25515 LenC2= 4273 LenP2D= 14682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.63D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.543219613426 -738.665035232209 -0.121815618783 -738.812758748024 -0.147723515815 -737.933975765107 0.878782982917 -738.836675410833 -0.902699645726 -738.930751574553 -0.094076163720 -738.931996483273 -0.001244908720 -738.932414499419 -0.000418016146 -738.932428261919 -0.000013762500 -738.932431339490 -0.000003077571 -738.932433257648 -0.000001918158 -738.932371098376 0.000062159272 -738.932371242600 -0.000000144224 -738.932371123171 0.000000119429 -738.932371263214 -0.000000140043 -738.932371321254 -0.000000058040 -738.932371323316 -0.000000002062 -738.932371323427 -0.000000000111 -738.932371323467 -0.000000000040 -738.932371323480 -0.000000000013 -738.932371323 20 7.367030935097e+02 -3.432616525686e+03 1.106159711582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40594450e+00 1.03200828e-04 -1.91503290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.046404212 -0.000045132 -0.010999574 -0.012735142 -0.000006068 -0.031659288 -0.017882422 0.048322612 0.004166707 -0.017854269 -0.048279852 0.004143379 -0.011097310 0.000035135 0.029845048 -0.003782345 0.000083597 0.000999662 -0.034935565 -0.000060000 0.006321598 0.024204778 -0.000251066 -0.005597568 0.000338156 0.008980503 -0.001239458 0.000315424 -0.008720593 -0.001222371 0.002117858 0.017503604 -0.001399463 0.002374901 -0.017478389 -0.001453883 0.011680569 -0.000057298 -0.015723582 0.017246875 0.000056920 0.015585234 0.003885972 0.003688612 -0.000705533 0.003925117 -0.003776055 -0.000711804 -0.006652907 0.000803059 0.001616884 -0.006698782 -0.000757194 0.001630371 -0.000987007 -0.003169286 0.006667780 -0.000978538 0.003133419 0.006643027 0.001110423 -0.000006528 -0.006907166 0.048322612 0.014751500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.947576808901 -738.947661821332 -0.000085012431 -738.947661038478 0.000000782854 -738.947662594181 -0.000001555703 -738.947591788955 0.000070805227 -738.947591077570 0.000000711384 -738.947591896606 -0.000000819036 -738.947591460385 0.000000436221 -738.947592034018 -0.000000573633 -738.947592094317 -0.000000060299 -738.947592094454 -0.000000000136 -738.947592094500 -0.000000000046 -738.947592094503 -0.000000000003 -738.947592095 13 7.357796780558e+02 -3.396252947187e+03 1.088699085160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843253 -18.838094 -18.807554 -18.807545 -18.789938 -14.218632 -10.097211 -10.010174 -9.988197 -9.973870 -9.953856 -9.953831 -9.950699 -9.950681 -1.117059 -1.072985 -0.997635 -0.967791 -0.961810 -0.832011 -0.757185 -0.725364 -0.698755 -0.652451 -0.600859 -0.585577 -0.545544 -0.513667 -0.500388 -0.478179 -0.476056 -0.455417 -0.449380 -0.436871 -0.436659 -0.424450 -0.421204 -0.406013 -0.396597 -0.383165 -0.355035 -0.354408 -0.335187 -0.293182 -0.284541 -0.277693 -0.271500 -0.268640 -0.263899 -0.260767 -0.245374 -0.146030 -0.079553 -0.060779 -0.051365 0.001061 0.043860 0.059417 0.065777 0.081432 0.095109 0.117581 0.117943 0.133875 0.136435 0.150159 0.154161 0.154280 0.180317 0.191810 0.193432 0.208026 0.210591 0.218789 0.231255 0.244191 0.257883 0.260221 0.292765 0.299035 0.304683 0.308296 0.319579 0.329811 0.342743 0.344710 0.357595 0.370490 0.378207 0.383748 0.391753 0.396761 0.418112 0.443308 0.449999 0.468703 0.493668 0.516442 0.530483 0.546449 0.574868 0.585865 0.603163 0.605756 0.622510 0.643967 0.648932 0.670998 0.682539 0.697991 0.704306 0.732115 0.777052 0.784773 0.799090 0.817664 0.823902 0.858909 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1.426363 2.533233 2.120419 1.364996 1.218528 1.748763 1.699035 1.426741 1.782524 1.588161 1.746339 1.684124 1.484437 1.602466 1.804632 2.180652 2.156581 2.040162 1.817239 2.287098 1.917578 2.087030 1.966419 1.873106 3.044402 2.092556 2.630963 2.200932 3.003989 2.890628 2.811254 2.002524 2.042008 2.615301 2.496939 2.634257 2.387245 2.417032 2.537191 2.301214 2.565236 2.696862 2.671146 2.470116 2.560581 2.925561 2.669651 2.630281 2.834907 2.824633 2.827850 2.921295 2.995703 2.753992 2.605188 2.735487 2.663374 2.528148 2.671903 3.223789 2.664171 3.989958 2.975159 4.834471 5.127663 5.190407 5.432862 5.360873 57.406620 57.397278 57.403317 57.395450 57.407113 57.394481 57.397111 57.383499 80.066802 105.851984 105.847340 105.846325 105.842710 105.838583 7.357796780558D+02 PT880.200S 2017-06-15T11:20:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C H H H H H H H -0.252671 -0.213687 -0.199963 -0.199968 -0.219004 0.029797 0.378051 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13232 0.85935 0.94632 0.90307 0.98615 1.30627 1.14814 0.17376 0.46853 0.35729 1.13239 0.85929 0.95624 0.87902 0.96516 1.27847 1.17540 0.14325 0.46737 0.37915 1.13277 0.85882 0.99189 0.93032 1.26480 0.97624 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0.50967 0.24272 0.51206 0.24274 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 O O O O N C C C C C C C C H H H H H H H -0.281216 -0.235740 -0.203836 -0.203838 -0.235118 0.024465 0.390926 0.392103 -0.311206 -0.311268 -0.330182 -0.330168 0.283678 -0.497624 0.263115 0.263131 0.291180 0.291182 0.247610 0.247608 0.245199 0.00000 2.30235743e+00 -3.45863597e-04 -1.49551402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8520 -0.0009 -0.3801 5.8643 -84.8837 -72.5875 -85.9774 0.0080 7.0901 -0.0088 -3.7342 8.5621 -4.8279 0.0080 7.0901 -0.0088 248.5974 -0.0034 -7.1791 7.6288 0.0026 18.0126 -18.3116 -0.0004 -4.0006 -0.0181 -4144.7338 -370.8150 -243.2767 0.2309 146.2310 0.1403 -0.0344 -78.6249 -0.0343 -828.0639 -775.4043 -111.1754 -0.0523 -12.1716 0.0085 0 -738.9475921 4.199E-9 2.944E-5 -2.77627,6.3656855,-3.5894156,0.0059218,5.2713391,-0.006571 C01 [X(C8H7N1O5)] 2.3023574 -0.0003459 -0.1495514 @ 0.000125788 -0.000008737 -0.000055137 0.000033058 -0.000002027 -0.000016956 0.000008334 0.000003486 -0.000006926 0.000008927 -0.000003217 -0.000006419 0.000000474 -0.000002358 0.000018472 -0.000092316 0.000000205 0.000015452 -0.000099367 0.000003141 0.000027432 0.000028185 -0.000001008 -0.000005475 0.000033888 0.000004754 -0.000007070 0.000034253 -0.000005156 -0.000010743 -0.000021020 -0.000026671 0.000000235 -0.000021651 0.000027530 -0.000000425 0.000000855 0.000010413 0.000045495 -0.000061417 -0.000000463 -0.000020328 -0.000010976 0.000010872 0.000002993 -0.000010636 -0.000010693 0.000002801 0.000015414 0.000013893 -0.000004643 0.000015246 -0.000013983 -0.000004339 0.000007353 -0.000010153 0.000015224 0.000007042 0.000010235 0.000015016 -0.000001432 -0.000000062 -0.000004660 190.08929999999992 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000086975 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-979.inp" -scrdir="/scratch/" chk=000086975-Freq.chk nprocshared=8 mem=31GB #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 000086975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000099 0.000027 0.004427 0.001556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.784814e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.8265854122 154 364 154 51 51 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 0 190.08929999999992 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222213 0.000000 6.388317 8.447308 0.000000 6.388297 8.447465 2.281293 0.000000 2.365118 2.350337 6.995835 6.996396 0.000000 5.681128 7.768208 1.290968 1.290969 6.334519 0.000000 1.427896 3.559129 4.991918 4.991914 2.808686 4.255264 0.000000 4.196678 6.292651 2.380359 2.380361 4.976666 1.484681 2.770584 0.000000 2.443457 4.404181 4.178980 4.805711 3.485481 3.780472 1.410038 2.426044 0.000000 2.443417 4.404482 4.805711 4.178974 3.486581 3.780470 1.410035 2.426045 2.468343 0.000000 3.727331 5.752183 2.771916 3.651010 4.552881 2.494287 2.428593 1.412511 1.407715 2.844467 0.000000 3.727305 5.752417 3.651006 2.771908 4.553733 2.494282 2.428593 1.412512 2.844466 1.407717 2.475071 0.000000 1.405126 1.374139 7.184691 7.184954 1.244963 6.497382 2.419275 5.041470 3.281808 3.282376 4.551634 4.552049 0.000000 3.602459 1.486125 9.539802 9.540152 2.775548 8.880388 4.814942 7.437985 5.585587 5.586174 6.894488 6.894970 2.407557 0.000000 2.660396 4.264595 4.856051 5.785805 3.608190 4.674837 2.171589 3.429433 1.093557 3.449850 2.184169 3.937686 3.327943 5.379183 0.000000 2.660320 4.265132 5.785808 4.856052 3.610056 4.674839 2.171580 3.429438 3.449845 1.093556 3.937686 2.184177 3.328919 5.380247 4.337153 0.000000 4.628023 6.554596 2.425322 3.971538 5.340837 2.689883 3.433658 2.170511 2.189885 3.936688 1.092690 3.453267 5.391532 7.647677 2.548951 5.030072 0.000000 4.627985 6.554957 3.971531 2.425311 5.342114 2.689877 3.433656 2.170512 3.936687 2.189885 3.453267 1.092690 5.392146 7.648439 5.030072 2.548961 4.335666 0.000000 3.968681 2.133904 9.684490 9.470338 2.765381 8.931674 5.040697 7.529630 5.953111 5.567786 7.165597 6.847954 2.702430 1.102518 5.919728 5.219462 7.987408 7.483396 0.000000 3.968667 2.133906 9.469853 9.684922 2.765354 8.931652 5.040685 7.529609 5.566998 5.953817 6.847299 7.166186 2.702428 1.102519 5.218006 5.920983 7.482355 7.988346 1.801972 0.000000 4.275567 2.054974 10.436119 10.436366 3.835723 9.775526 5.604171 8.310551 6.385821 6.386221 7.740732 7.741067 3.283309 1.097958 6.113750 6.114476 8.486077 8.486613 1.815960 1.815959 0.000000 C8H7NO5 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 0 190.08929999999992 AuxInfo=1/0/N:14,11,12,9,10,8,7,13,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:21OOO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s1;s6;s7;s7;s8s9;s8s10;s1s2s5;s2;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5063928 0.2653052 0.2559784 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= 4851 NPrTT= 25515 LenC2= 4273 LenP2D= 14682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.63D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -738.547427194796 -738.665853122005 -0.118425927209 -738.817627473477 -0.151774351472 -737.865361141453 0.952266332024 -738.847156692274 -0.981795550821 -738.943910466927 -0.096753774653 -738.946780301509 -0.002869834582 -738.947631532093 -0.000851230584 -738.947654503272 -0.000022971179 -738.947658996510 -0.000004493239 -738.947661669885 -0.000002673374 -738.947582514131 0.000079155754 -738.947582593979 -0.000000079848 -738.947582586566 0.000000007414 -738.947582666344 -0.000000079779 -738.947582752280 -0.000000085936 -738.947582756425 -0.000000004145 -738.947582756715 -0.000000000290 -738.947582756761 -0.000000000046 -738.947582756759 0.000000000003 -738.947582757 20 7.357797521023e+02 -3.396253069160e+03 1.088699148889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 4160749568 MDV= 4089429341 LenX= 4089429341 LenY= 4089405184 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= 11935 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= 4160749200 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 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= 7.96D-15 1.52D-09 XBig12= 3.89D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.96D-15 1.52D-09 XBig12= 5.62D+02 6.25D+00. 63 vectors produced by pass 2 Test12= 7.96D-15 1.52D-09 XBig12= 1.16D+00 1.92D-01. 63 vectors produced by pass 3 Test12= 7.96D-15 1.52D-09 XBig12= 1.24D-03 5.13D-03. 55 vectors produced by pass 4 Test12= 7.96D-15 1.52D-09 XBig12= 2.02D-07 5.31D-05. 15 vectors produced by pass 5 Test12= 7.96D-15 1.52D-09 XBig12= 1.70D-11 5.69D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.52D-09 XBig12= 5.11D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.866 -0.005 105.055 9.701 0.015 60.892 303.967 -0.020 274.266 38.983 0.047 117.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT534S 2017-06-16T17:35:20.000+02:00 -18.84325 -18.83810 -18.80755 -18.80754 -18.78995 -14.21863 -10.09722 -10.01017 -9.98819 -9.97387 -9.95385 -9.95383 -9.95069 -9.95068 -1.11706 -1.07299 -0.99764 -0.96780 -0.96181 -0.83201 -0.75718 -0.72536 -0.69876 -0.65245 -0.60086 -0.58558 -0.54554 -0.51367 -0.50039 -0.47818 -0.47605 -0.45542 -0.44938 -0.43687 -0.43666 -0.42445 -0.42120 -0.40601 -0.39660 -0.38316 -0.35503 -0.35441 -0.33519 -0.29318 -0.28454 -0.27769 -0.27150 -0.26864 -0.26390 -0.26077 -0.24537 -0.14603 -0.07955 -0.06078 -0.05137 0.00106 0.04386 0.05942 0.06578 0.08143 0.09511 0.11759 0.11795 0.13388 0.13644 0.15016 0.15416 0.15428 0.18032 0.19181 0.19343 0.20803 0.21059 0.21880 0.23127 0.24420 0.25790 0.26022 0.29278 0.29905 0.30469 0.30830 0.31958 0.32981 0.34275 0.34472 0.35761 0.37050 0.37822 0.38377 0.39178 0.39677 0.41813 0.44331 0.45003 0.46872 0.49367 0.51645 0.53048 0.54646 0.57487 0.58587 0.60317 0.60576 0.62252 0.64396 0.64893 0.67100 0.68255 0.69797 0.70431 0.73211 0.77704 0.78477 0.79909 0.81767 0.82390 0.85891 0.87626 0.88663 0.89385 0.91494 0.93164 0.97718 1.01317 1.01504 1.02139 1.02999 1.07493 1.16635 1.20506 1.29662 1.30688 1.36070 1.42534 1.53311 1.61254 1.64651 1.73086 1.73744 22.22774 22.30614 22.46996 22.48453 22.53374 22.58046 22.65769 22.72816 31.33486 41.43926 41.46476 41.48548 41.51886 41.54775 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 O O O O N C C C C C C C C H H H H H H H -0.281243 -0.235739 -0.203843 -0.203845 -0.235135 0.024460 0.391136 0.392120 -0.311273 -0.311336 -0.330197 -0.330182 0.283671 -0.497607 0.263116 0.263131 0.291180 0.291182 0.247604 0.247602 0.245197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.281243 -0.235739 -0.203843 -0.203845 -0.235135 0.024460 0.391136 0.392120 -0.048158 -0.048205 -0.039017 -0.039000 0.283671 0.242796 0.00000 -2.29737101e+00 2.88045901e-04 -2.13827533e-01 1.78865547e+02 -5.03325397e-03 1.05054551e+02 9.70135226e+00 1.50721609e-02 6.08923363e+01 -48.7285 -11.8198 -4.9124 -3.6789 -0.0005 0.0004 0.0007 46.7331 49.1167 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 -48.6718 46.7272 49.1067 64.3193 69.0272 138.4338 151.7112 217.8903 234.3645 286.8191 322.6205 386.3313 412.9032 437.0516 485.5501 509.0568 622.9221 630.7604 638.7819 666.4811 681.0110 733.3052 760.3746 808.6514 833.7962 840.3430 878.3297 981.4634 988.2260 998.5389 1005.2443 1090.1621 1101.2702 1118.8487 1146.7317 1157.1165 1164.8758 1202.4662 1222.9927 1283.4284 1365.4856 1403.8721 1417.7615 1427.4868 1454.2322 1462.8044 1471.1337 1600.5230 1605.8027 1655.3934 3010.6843 3115.7695 3161.0358 3170.4215 3170.8323 3189.7330 3192.5793 6.2365 4.1831 7.1063 5.6450 1.2731 7.3996 3.6481 9.0850 5.9376 5.9573 6.7234 7.1236 2.9357 7.1532 3.7996 6.8912 7.2080 7.0631 8.1278 4.2602 12.0818 5.2392 8.3863 6.2616 1.2416 3.8117 2.3348 1.3465 1.3640 5.0890 3.6848 3.3037 1.2554 1.2526 3.1575 1.6419 1.4603 4.5507 8.4219 1.2623 7.9168 9.5084 4.3512 1.1717 1.0490 1.0517 2.4628 6.5128 8.4254 10.1384 1.0298 1.1054 1.1049 1.0902 1.0900 1.0963 1.0975 0.0087 0.0054 0.0101 0.0138 0.0036 0.0835 0.0495 0.2541 0.1922 0.2887 0.4123 0.6264 0.2949 0.8050 0.5278 1.0522 1.6479 1.6557 1.9540 1.1150 3.3013 1.6599 2.8568 2.4125 0.5086 1.5859 1.0613 0.7642 0.7848 2.9896 2.1938 2.3133 0.8971 0.9238 2.4463 1.2952 1.1675 3.8768 7.4218 1.2250 8.6970 11.0411 5.1530 1.4068 1.3070 1.3259 3.1404 9.8297 12.8004 16.3690 5.4995 6.3229 6.5045 6.4567 6.4568 6.5718 6.5907 0.0705 0.5754 0.2167 0.0477 0.7080 6.6896 8.5994 2.9097 8.4361 7.1056 13.7530 1.9447 0.0239 0.2478 12.1137 0.2339 0.5865 1.9313 11.5648 32.3187 18.5395 0.9890 6.7718 29.1132 0.0049 20.1673 99.0240 3.1617 0.0301 15.8834 12.9697 1.8100 19.9615 0.0006 1191.9914 254.6126 155.8717 23.6333 132.4837 1.6786 94.8770 0.8612 46.9270 35.1238 16.2463 15.7307 43.8167 68.0588 6.4336 247.5134 32.2723 22.1623 12.5047 1.4813 0.7837 0.3848 5.8177 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 -0.22 0.00 0.00 -0.06 0.00 0.06 0.05 -0.08 -0.06 0.05 0.08 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