Gaussian 09 GINC-KIMIK2031 CBGUSER 000170766 EM64L-G09RevD.01 6-Sep-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 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21552.inp" -scrdir="/scratch/" chk=000170766.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 000170766 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 7 31 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 11 23 10 12 11 13 24 25 26 27 28 29 30 1.3641 0.969 1.5479 1.5443 1.5442 1.5445 1.3677 1.369 1.0984 1.0968 1.0966 1.0966 1.097 1.0929 1.0965 1.0965 1.0935 1.395 1.395 1.0808 1.3948 1.4956 1.3948 1.4936 1.0869 1.0959 1.0959 1.092 1.095 1.095 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 3 3 11 7 7 10 9 9 11 8 8 10 9 9 9 25 25 26 10 10 10 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 11 23 23 10 12 12 11 13 13 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.7271 109.8388 109.8483 113.312 109.3873 107.1776 107.1657 118.8326 117.2033 123.964 109.9137 112.634 112.7656 105.3348 105.641 110.0542 110.9898 110.5217 114.0495 107.1394 107.6207 106.1726 111.0785 110.6844 113.3606 107.5889 106.6519 107.1938 121.8793 120.0917 118.029 118.003 126.6689 115.3281 120.0026 119.8344 120.1629 120.0007 121.0492 118.9501 120.0008 119.1021 120.8971 110.1138 110.1305 114.7467 109.2681 106.2061 106.1598 110.8383 110.8386 111.4794 110.0615 106.727 106.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 31 31 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 3 3 3 3 23 23 7 7 12 12 7 7 7 10 10 10 9 9 13 13 9 9 9 11 11 11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 3 9 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 9 1 9 11 23 11 23 10 12 10 12 10 24 10 24 11 13 11 13 25 26 27 25 26 27 8 24 8 24 28 29 30 28 29 30 -179.4697 0.6256 -179.9395 0.0026 59.7013 -120.3566 -60.1149 119.8272 -179.4802 -62.3639 62.9384 -58.842 58.2743 -176.4234 57.024 174.1403 -60.5574 51.6787 170.406 -70.0746 -68.9537 49.7736 169.293 175.1728 -66.1 53.4195 -174.4828 -55.031 65.4506 -53.1504 66.3015 -173.2169 64.181 -176.3671 -55.8856 0.0265 179.9331 -179.9114 -0.0048 -179.9433 -0.0179 -0.0045 179.9209 179.9201 0.0821 0.0118 -179.8263 0.0069 179.9822 -179.9269 0.0484 -0.0095 -179.9702 179.828 -0.1327 -60.6267 59.939 179.6323 119.5356 -119.8988 -0.2055 0.0 -179.9749 179.9615 -0.0133 -61.0491 61.4718 -179.7813 118.9898 -118.4893 0.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 167 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6257 LenP2D= 21360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.29D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00230 0.00280 0.00824 0.00851 0.00955 0.01603 0.01652 0.01687 0.02156 0.02157 0.02166 0.02214 0.02322 0.02423 0.03330 0.05192 0.05216 0.05424 0.05445 0.05584 0.05621 0.05674 0.05779 0.06482 0.07020 0.07064 0.07176 0.07269 0.13747 0.15584 0.15678 0.15951 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16190 0.16366 0.17544 0.20746 0.22617 0.24515 0.24874 0.25048 0.26023 0.27984 0.28139 0.28335 0.30617 0.32910 0.33386 0.33818 0.33910 0.34032 0.34046 0.34055 0.34064 0.34111 0.34126 0.34141 0.34177 0.34216 0.34240 0.34458 0.34602 0.34711 0.35163 0.36006 0.40789 0.42920 0.43848 0.45021 0.46572 0.49769 0.50318 0.53489 0.56220 RFO step: Lambda=-9.85527646D-07. 1 2 0.00103465 0.00000044 0.00000035 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.67689 1.86898 2.92656 2.93375 2.94702 2.94688 2.69558 2.67537 2.08909 2.09008 2.09007 2.09008 2.09144 2.08102 2.09156 2.09007 2.08104 2.69193 2.66676 2.06554 2.69008 2.87779 2.67182 2.87450 2.07118 2.09801 2.09789 2.07888 2.09174 2.09181 2.08458 1.92586 1.95072 1.91916 1.91924 1.87867 1.87844 1.91671 2.13797 2.12963 2.01559 1.90219 1.95518 1.95510 1.87684 1.87660 1.89471 1.93075 1.91655 1.93946 1.88675 1.89516 1.89395 1.91674 1.93057 1.93980 1.88655 1.89366 1.89527 2.05188 2.07826 2.15305 2.13727 2.08062 2.06530 2.08028 2.07264 2.13026 2.06465 2.12695 2.09158 2.11553 2.08468 2.08297 1.95711 1.95698 1.94522 1.88293 1.85779 1.85796 1.95545 1.95533 1.92852 1.87027 1.87514 1.87509 -3.13678 0.00535 3.14015 -0.00172 1.05476 -2.08711 -1.05788 2.08343 -3.14150 -1.06675 1.06729 -1.03239 1.04236 -3.10679 1.03263 3.10737 -1.04177 1.05886 3.13998 -1.04764 -1.06995 1.01117 3.10673 -3.11016 -1.02904 1.06652 -3.13896 -1.05808 1.04867 -1.01024 1.07063 -3.10580 1.03011 3.11099 -1.06544 0.00016 3.14119 -3.14118 -0.00015 -3.14156 0.00002 -0.00022 3.14135 3.14153 -0.00014 0.00051 -3.14116 0.00022 -3.14137 -3.14135 0.00024 -0.00050 3.14137 3.14117 -0.00014 -1.06294 1.05853 3.13945 2.07857 -2.08314 -0.00222 0.00016 -3.14144 3.14148 -0.00012 -1.04936 1.05333 -3.13968 2.09251 -2.08798 0.00219 0.00036 0.00000 -0.00029 0.00004 -0.00003 -0.00002 -0.00035 -0.00002 0.00004 0.00003 0.00004 0.00002 0.00005 0.00004 0.00002 0.00002 0.00006 -0.00010 0.00012 0.00002 0.00009 -0.00001 0.00012 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 0.00004 -0.00012 -0.00004 0.00004 -0.00004 0.00002 0.00008 -0.00005 -0.00009 -0.00003 0.00012 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00007 0.00002 0.00005 0.00001 -0.00015 0.00004 0.00011 -0.00012 0.00002 0.00010 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00005 -0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00000 -0.00009 0.00007 0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00004 0.00004 0.00006 0.00007 0.00003 0.00005 0.00008 0.00023 0.00019 0.00005 0.00008 0.00009 0.00011 0.00011 0.00003 0.00007 0.00007 0.00002 0.00003 0.00003 0.00005 0.00004 -0.00014 -0.00015 -0.00023 0.00020 0.00028 0.00006 -0.00018 0.00005 0.00013 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00009 0.00001 -0.00005 -0.00001 -0.00006 0.00001 -0.00005 0.00011 -0.00003 0.00002 0.00003 -0.00007 -0.00019 0.00026 -0.00006 -0.00007 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00006 0.00006 -0.00006 -0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00100 0.00103 0.00094 0.00097 0.00110 0.00114 -0.00004 -0.00001 -0.00007 -0.00018 -0.00015 -0.00021 0.00014 0.00017 0.00011 -0.00132 -0.00128 -0.00128 -0.00119 -0.00114 -0.00114 -0.00166 -0.00161 -0.00162 0.00059 0.00064 0.00060 0.00046 0.00051 0.00047 0.00088 0.00093 0.00089 0.00009 0.00009 0.00006 0.00006 -0.00008 -0.00004 -0.00006 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00106 0.00003 -0.00089 -0.00002 -0.00012 0.00002 -0.00063 0.00005 0.00006 0.00005 0.00006 0.00000 0.00006 0.00002 0.00002 -0.00001 0.00001 -0.00061 0.00002 0.00000 0.00014 -0.00014 0.00017 -0.00015 0.00004 -0.00004 -0.00001 0.00001 0.00004 0.00002 0.00005 -0.00090 -0.00005 0.00021 -0.00006 0.00015 0.00019 -0.00043 0.00015 -0.00021 0.00006 0.00021 0.00002 -0.00009 -0.00009 0.00004 -0.00010 0.00000 -0.00013 -0.00029 0.00015 0.00018 0.00011 -0.00010 0.00002 -0.00044 0.00022 0.00026 0.00007 -0.00022 -0.00029 0.00051 -0.00033 -0.00012 0.00045 -0.00030 0.00021 0.00009 -0.00003 0.00007 -0.00003 0.00010 0.00006 -0.00015 -0.00017 -0.00009 -0.00001 -0.00009 0.00022 0.00017 0.00007 0.00011 -0.00003 -0.00002 -0.00007 -0.00006 -0.00082 -0.00093 0.00004 0.00001 -0.00024 -0.00028 0.00020 0.00017 -0.00052 -0.00048 -0.00065 -0.00021 -0.00016 -0.00033 -0.00053 -0.00049 -0.00066 0.00022 0.00032 0.00019 0.00006 0.00017 0.00003 -0.00001 0.00009 -0.00004 -0.00047 -0.00025 -0.00045 -0.00046 -0.00024 -0.00043 -0.00041 -0.00019 -0.00038 -0.00011 0.00001 -0.00008 0.00004 0.00014 0.00013 0.00011 0.00009 -0.00005 -0.00008 -0.00018 -0.00021 -0.00012 -0.00007 -0.00011 -0.00006 0.00016 0.00005 0.00019 0.00008 0.00065 0.00034 0.00049 0.00062 0.00031 0.00046 -0.00002 -0.00007 0.00009 0.00003 -0.00041 -0.00032 -0.00034 -0.00052 -0.00042 -0.00045 0.00094 0.00003 -0.00098 0.00006 -0.00009 0.00001 -0.00064 0.00003 0.00010 0.00009 0.00010 0.00005 0.00012 0.00009 0.00006 0.00004 0.00009 -0.00039 0.00021 0.00005 0.00022 -0.00005 0.00027 -0.00005 0.00007 0.00003 0.00006 0.00003 0.00007 0.00005 0.00010 -0.00085 -0.00019 0.00006 -0.00029 0.00034 0.00046 -0.00037 -0.00003 -0.00016 0.00018 0.00020 0.00004 -0.00010 -0.00007 0.00007 -0.00015 0.00009 -0.00012 -0.00034 0.00014 0.00012 0.00013 -0.00015 0.00012 -0.00047 0.00024 0.00029 0.00000 -0.00042 -0.00003 0.00045 -0.00040 -0.00011 0.00052 -0.00030 0.00021 0.00009 -0.00005 0.00005 0.00000 0.00011 0.00007 -0.00018 -0.00011 -0.00003 -0.00007 -0.00012 0.00020 0.00015 0.00011 0.00015 -0.00006 -0.00005 -0.00008 -0.00007 -0.00081 -0.00093 0.00104 0.00104 0.00069 0.00069 0.00131 0.00130 -0.00057 -0.00049 -0.00072 -0.00039 -0.00031 -0.00055 -0.00040 -0.00032 -0.00055 -0.00111 -0.00096 -0.00109 -0.00112 -0.00097 -0.00111 -0.00167 -0.00152 -0.00166 0.00012 0.00039 0.00016 0.00000 0.00028 0.00004 0.00047 0.00075 0.00051 -0.00003 0.00010 -0.00002 0.00010 0.00005 0.00009 0.00005 0.00009 -0.00007 -0.00011 -0.00020 -0.00023 -0.00010 -0.00004 -0.00014 -0.00007 0.00014 0.00004 0.00018 0.00007 0.00063 0.00037 0.00050 0.00060 0.00034 0.00046 0.00000 -0.00006 0.00010 0.00004 -0.00041 -0.00030 -0.00034 -0.00052 -0.00040 -0.00044 2.67783 1.86901 2.92558 2.93380 2.94692 2.94689 2.69494 2.67540 2.08919 2.09017 2.09016 2.09012 2.09155 2.08110 2.09161 2.09011 2.08113 2.69154 2.66697 2.06559 2.69030 2.87774 2.67210 2.87446 2.07125 2.09803 2.09795 2.07891 2.09181 2.09186 2.08468 1.92501 1.95053 1.91922 1.91895 1.87902 1.87890 1.91634 2.13794 2.12948 2.01577 1.90240 1.95523 1.95500 1.87677 1.87667 1.89456 1.93084 1.91644 1.93912 1.88689 1.89528 1.89407 1.91659 1.93069 1.93933 1.88679 1.89396 1.89527 2.05147 2.07822 2.15350 2.13687 2.08050 2.06581 2.07998 2.07285 2.13035 2.06461 2.12700 2.09157 2.11565 2.08475 2.08279 1.95700 1.95695 1.94515 1.88281 1.85799 1.85811 1.95556 1.95548 1.92846 1.87022 1.87506 1.87502 -3.13758 0.00443 3.14119 -0.00068 1.05545 -2.08642 -1.05658 2.08473 3.14112 -1.06724 1.06656 -1.03278 1.04205 -3.10733 1.03223 3.10705 -1.04233 1.05776 3.13903 -1.04873 -1.07107 1.01019 3.10562 -3.11183 -1.03056 1.06487 -3.13884 -1.05769 1.04883 -1.01024 1.07091 -3.10576 1.03058 3.11173 -1.06493 0.00013 3.14128 -3.14120 -0.00004 -3.14150 0.00010 -0.00017 3.14143 3.14146 -0.00024 0.00031 -3.14139 0.00012 -3.14141 -3.14149 0.00017 -0.00036 3.14141 3.14135 -0.00007 -1.06231 1.05891 3.13995 2.07917 -2.08280 -0.00176 0.00016 -3.14150 3.14158 -0.00008 -1.04978 1.05303 -3.14002 2.09199 -2.08839 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000060 0.004226 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.908057e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 12 13 13 13 7 31 3 4 5 6 7 8 14 15 16 17 18 19 20 21 22 9 11 23 10 12 11 13 24 25 26 27 28 29 30 1.4165 0.989 1.5487 1.5525 1.5595 1.5594 1.4264 1.4157 1.1055 1.106 1.106 1.106 1.1067 1.1012 1.1068 1.106 1.1012 1.4245 1.4112 1.093 1.4235 1.5229 1.4139 1.5211 1.096 1.1102 1.1102 1.1001 1.1069 1.1069 1.1031 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 3 3 3 4 4 5 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 1 1 3 3 3 11 7 7 10 9 9 11 8 8 10 9 9 9 25 25 26 10 10 10 28 28 29 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 31 4 5 6 5 6 6 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 3 9 9 11 23 23 10 12 12 11 13 13 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 110.3436 111.7683 109.96 109.9645 107.6399 107.6265 109.8193 122.4964 122.0191 115.4845 108.9876 112.0238 112.019 107.5349 107.5211 108.5587 110.624 109.8105 111.1228 108.1029 108.5846 108.5152 109.8213 110.6136 111.1426 108.0914 108.499 108.591 117.5641 119.0754 123.3604 122.4566 119.2105 118.3328 119.1913 118.7537 122.055 118.2959 121.8655 119.8386 121.2112 119.4436 119.3452 112.1341 112.1268 111.4528 107.8837 106.4435 106.4532 112.0392 112.0324 110.4963 107.1583 107.4375 107.4347 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 31 31 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 1 1 3 3 3 3 23 23 7 7 12 12 7 7 7 10 10 10 9 9 13 13 9 9 9 11 11 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 3 9 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 9 1 9 11 23 11 23 10 12 10 12 10 24 10 24 11 13 11 13 25 26 27 25 26 27 8 24 8 24 28 29 30 28 29 -179.7241 0.3067 179.9174 -0.0985 60.4333 -119.5826 -60.6122 119.3719 180.0053 -61.1204 61.151 -59.1515 59.7228 -178.0057 59.1651 178.0394 -59.6892 60.6684 179.9078 -60.0254 -61.3037 57.9356 178.0025 -178.1989 -58.9596 61.1073 -179.8492 -60.6237 60.0845 -57.8827 61.3428 -177.949 59.0209 178.2464 -61.0454 0.009 179.9767 -179.9761 -0.0083 -179.9979 0.0009 -0.0127 179.986 179.9967 -0.0078 0.0294 -179.9751 0.0126 -179.9872 -179.9862 0.014 -0.0287 179.9871 179.9759 -0.0082 -60.9019 60.6493 179.8774 119.0935 -119.3553 -0.1272 0.0089 -179.9913 179.9934 -0.0068 -60.1241 60.3513 -179.8905 119.8919 -119.6327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841509 0.000000 2.387924 1.547866 0.000000 4.360137 1.544277 2.530439 0.000000 2.928374 1.544160 2.530490 2.520392 0.000000 2.994305 1.544535 2.583347 2.485807 2.485523 0.000000 1.364095 2.511683 1.367744 3.806337 3.041663 3.114325 0.000000 3.660738 2.491491 1.369012 2.708019 3.557914 3.601171 2.416009 0.000000 2.390614 3.790254 2.368550 4.893967 4.336371 4.414272 1.395017 2.789767 0.000000 3.662216 4.282973 2.735208 5.010449 5.028190 5.100367 2.416100 2.416072 1.394819 0.000000 4.153901 3.776910 2.369300 4.098342 4.712806 4.770284 2.789808 1.395005 2.415910 1.394823 0.000000 2.825426 5.012708 3.743233 6.264940 5.337479 5.417564 2.501747 4.285340 1.495581 2.505715 3.787060 0.000000 4.905604 5.776235 4.228610 6.445946 6.476515 6.551515 3.792573 3.775084 2.514996 1.493560 2.488582 2.916659 0.000000 4.976251 2.178713 3.487889 1.098408 2.746142 2.687681 4.658638 3.803537 5.850621 6.072454 5.195580 7.155867 7.523261 0.000000 4.822936 2.211631 2.825905 1.096765 2.782239 3.470270 4.124644 2.680936 5.061974 5.001594 3.974720 6.473695 6.365592 1.745445 0.000000 4.825061 2.213156 2.832415 1.096639 3.498684 2.759110 4.129793 2.690589 5.068347 5.009684 3.984096 6.478123 6.373624 1.748895 1.797326 0.000000 3.386180 2.190941 2.717244 2.845988 1.096648 3.458754 3.251866 3.477117 4.338226 4.868215 4.509438 5.369394 6.240434 3.207673 2.671216 3.862542 0.000000 3.868712 2.185283 3.485444 2.684150 1.096988 2.773259 4.093734 4.407021 5.415564 6.078105 5.656046 6.404886 7.538403 2.451802 2.983733 3.707836 1.764956 0.000000 2.338577 2.225870 2.907092 3.498036 1.092942 2.720005 2.913659 4.138212 4.196830 5.147017 5.123276 4.925626 6.538711 3.714721 3.840452 4.382106 1.767147 1.750940 0.000000 3.905471 2.192304 3.531688 2.673750 2.764594 1.096536 4.146208 4.458284 5.478891 6.146064 5.718732 6.466669 7.611225 2.407462 3.683814 3.011805 3.792230 2.600926 3.075654 0.000000 3.500494 2.187334 2.806328 2.777538 3.456971 1.096535 3.381540 3.552878 4.485882 5.006170 4.616505 5.523751 6.385120 3.102365 3.811424 2.601464 4.326832 3.790731 3.736239 1.769596 0.000000 2.393399 2.218260 2.924757 3.471489 2.728887 1.093486 2.954810 4.146748 4.239066 5.178908 5.141448 4.975094 6.572799 3.682916 4.363908 3.806747 3.735111 3.118132 2.505900 1.756500 1.762665 0.000000 4.578588 2.769389 2.193092 2.340354 3.879034 3.900915 3.424302 1.080825 3.867998 3.361655 2.098634 5.363361 4.587158 3.400353 2.129790 2.140068 3.761526 4.528730 4.665737 4.569577 3.793655 4.661174 0.000000 5.240671 4.635935 3.353375 4.667247 5.602088 5.653487 3.876595 2.145279 3.406833 2.164206 1.086883 4.667870 2.701940 5.754137 4.406042 4.415762 5.316928 6.481880 6.108477 6.544674 5.411435 6.121693 2.386164 0.000000 2.811187 5.204839 4.089232 6.531320 5.205507 5.691738 2.808620 4.774904 2.136558 3.218454 4.413096 1.095856 3.656136 7.353232 6.671342 6.911956 5.147550 6.252064 4.659695 6.669688 5.993066 5.167928 5.840080 5.318897 0.000000 2.803348 5.198156 4.084874 6.524990 5.612223 5.283461 2.804283 4.772484 2.136819 3.220812 4.413445 1.095925 3.661614 7.348252 6.901867 6.669277 5.844871 6.620297 5.105937 6.319147 5.303276 4.702025 5.837045 5.320053 1.787335 0.000000 3.910695 5.937016 4.557437 7.084012 6.319095 6.398385 3.442806 4.846657 2.190067 2.662163 4.053797 1.091956 2.462063 8.032808 7.216800 7.220478 6.260117 7.401938 5.964853 7.466862 6.414828 6.010113 5.891349 4.748312 1.749632 1.749156 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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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85953 0.94128 0.88245 1.18955 0.99656 1.31195 0.38590 0.20205 0.52665 1.17436 0.81393 0.72614 0.49934 0.84917 0.86253 0.86216 0.05423 -0.05037 0.00085 1.17426 0.81381 0.75041 0.37387 0.91036 0.93244 0.80453 -0.11044 -0.17990 0.22595 1.17425 0.81417 0.72568 0.71748 0.91008 0.88506 0.91824 0.26070 0.15848 0.22854 1.17424 0.81423 0.72523 0.70223 0.91325 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-75.7762 -72.6474 -83.0784 -4.4547 0.0293 -0.0690 1.3911 4.5199 -5.9111 -4.4547 0.0293 -0.0690 24.5000 -8.1888 -0.2422 16.7714 1.1372 -0.2667 4.8769 -1.7497 0.0089 0.1471 -2362.4505 -816.4304 -277.0819 16.8774 -0.1961 7.2834 -0.2258 0.3365 -0.0138 -553.5926 -458.6773 -201.5843 -0.1701 0.1287 -4.7805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914385 0.000000 2.431333 1.548669 0.000000 4.445692 1.552472 2.567451 0.000000 3.020297 1.559493 2.545442 2.511876 0.000000 3.023392 1.559423 2.545455 2.511604 2.552042 0.000000 1.416549 2.608972 1.426437 3.918132 3.156455 3.158027 0.000000 3.696193 2.593774 1.415745 2.885157 3.653087 3.651555 2.403514 0.000000 2.448890 3.934771 2.509726 5.072425 4.486152 4.487032 1.424508 2.820309 0.000000 3.746269 4.452325 2.903660 5.228610 5.196871 5.196747 2.456361 2.461365 1.423528 0.000000 4.205057 3.903114 2.477936 4.292389 4.834237 4.833073 2.788509 1.411190 2.435893 1.413867 0.000000 2.847114 5.140572 3.877552 6.432262 5.466384 5.467865 2.536812 4.341975 1.522860 2.578103 3.853665 0.000000 5.023079 5.972941 4.424363 6.693527 6.674508 6.674326 3.868180 3.847629 2.574209 1.521122 2.540275 3.034802 0.000000 5.039205 2.179246 3.514374 1.105499 2.719410 2.719218 4.761736 3.983665 6.016235 6.285745 5.393291 7.298517 7.767770 0.000000 4.904088 2.218383 2.855669 1.106021 2.770567 3.500968 4.220338 2.840035 5.228989 5.207305 4.158160 6.639237 6.602735 1.783867 0.000000 4.905275 2.218319 2.855836 1.106016 3.501146 2.769904 4.221189 2.839110 5.229628 5.207491 4.157637 6.640113 6.602902 1.783706 1.795894 0.000000 3.602485 2.206896 2.802376 2.764730 1.106022 3.521215 3.472600 3.599757 4.611462 5.136027 4.690644 5.650613 6.544158 3.089318 2.562756 3.798905 0.000000 3.884625 2.196993 3.507416 2.724261 1.106740 2.780102 4.182000 4.563147 5.550166 6.265561 5.828430 6.491891 7.756536 2.462411 3.076582 3.747051 1.791329 0.000000 2.319381 2.209633 2.802710 3.488706 1.101227 2.815446 2.879964 4.087500 4.174138 5.136581 5.076992 4.886033 6.555268 3.729726 3.800384 4.377854 1.792299 1.792103 0.000000 3.887696 2.197118 3.507562 2.723679 2.780779 1.106803 4.183560 4.561809 5.551179 6.265563 5.827390 6.493582 7.756470 2.461823 3.746786 3.075210 3.791252 2.549295 3.149960 0.000000 3.606262 2.206698 2.801877 2.764578 3.521155 1.106017 3.474327 3.596649 4.612143 5.135088 4.688013 5.652239 6.543092 3.089544 3.798583 2.562157 4.379030 3.790870 3.838143 1.791245 0.000000 2.324123 2.209830 2.803518 3.488639 2.815225 1.101238 2.882643 4.086945 4.176105 5.137501 5.076842 4.888642 6.556153 3.729381 4.377979 3.800109 3.838301 3.148480 2.630600 1.791980 1.792376 0.000000 4.592056 2.793445 2.170126 2.455870 3.904767 3.902166 3.404952 1.093036 3.912896 3.435704 2.156452 5.434892 4.696550 3.538041 2.237846 2.235377 3.772035 4.642682 4.579988 4.640199 3.767200 4.578422 0.000000 5.300949 4.764597 3.458487 4.872336 5.726214 5.724541 3.884407 2.171021 3.431270 2.172359 1.096023 4.744888 2.732209 5.973202 4.603489 4.602557 5.482885 6.675412 6.068700 6.673794 5.479389 6.068059 2.468717 0.000000 2.847239 5.345086 4.235799 6.706162 5.347814 5.762503 2.875093 4.855823 2.196751 3.315403 4.503838 1.110217 3.789709 7.500585 6.848299 7.081021 5.458910 6.350140 4.629534 6.703241 6.139697 5.117572 5.929839 5.419138 0.000000 2.843629 5.342579 4.234160 6.704648 5.756993 5.346825 2.873234 4.855244 2.196615 3.316770 4.504504 1.110158 3.792498 7.498612 7.078769 6.848608 6.134352 6.697228 5.109993 6.349026 5.459475 4.628737 5.929133 5.420318 1.794995 0.000000 3.936868 6.060900 4.685995 7.251631 6.445086 6.445279 3.461189 4.882489 2.180537 2.686930 4.092530 1.100097 2.539124 8.179723 7.381533 7.381725 6.535487 7.498092 5.918651 7.498638 6.534969 5.919819 5.952969 4.797255 1.770381 1.770445 0.000000 5.267471 6.480610 4.955908 7.283836 6.952863 7.272148 4.253194 4.509819 2.916145 2.191496 3.283359 3.022158 1.106901 8.335977 7.109811 7.331387 6.724040 8.057164 6.734856 8.334095 7.279778 7.074927 5.385182 3.505483 3.506819 3.938851 2.356833 0.000000 5.269011 6.480372 4.955744 7.283342 7.272321 6.952405 4.254164 4.508571 2.917520 2.191439 3.281808 3.024978 1.106937 8.335512 7.330746 7.109230 7.280872 8.333977 7.074276 8.056778 6.722479 6.735669 5.383331 3.503033 3.939621 3.513134 2.358555 1.781427 0.000000 5.893153 6.421120 4.902560 6.910270 7.210155 7.210154 4.625539 4.028039 3.478141 2.169271 2.617990 4.121944 1.103112 8.011202 6.718512 6.718899 6.995157 8.269063 7.235074 8.269040 6.994474 7.236157 4.674175 2.342412 4.855349 4.858896 3.632785 1.781541 1.781538 0.000000 0.989022 3.899037 3.265396 5.421659 3.923260 3.929355 1.989696 4.392142 2.473130 3.889398 4.641591 2.297188 4.947289 6.028088 5.843704 5.846425 4.426573 4.771093 3.101820 4.776790 4.435114 3.110330 5.370174 5.722643 2.159155 2.158879 3.387614 5.067525 5.071332 5.925944 0.000000 1.3811024 0.5530628 0.4360453 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6236 LenP2D= 21164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.76D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.192741221516 -542.310001287068 -0.117260065552 -542.538717556867 -0.228716269799 -542.540364996869 -0.001647440002 -542.546388823091 -0.006023826221 -542.546856186825 -0.000467363734 -542.546861916831 -0.000005730006 -542.546863647628 -0.000001730798 -542.546854886326 0.000008761302 -542.546855120445 -0.000000234119 -542.546855082979 0.000000037466 -542.546855233716 -0.000000150737 -542.546855238245 -0.000000004528 -542.546855238295 -0.000000000050 -542.546855238325 -0.000000000030 -542.546855238326 -0.000000000002 -542.546855238 16 5.406460642136e+02 -2.927551322246e+03 1.011639446295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92536743e-01 -4.20620688e-01 1.59808095e-03 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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028776219 -0.017114299 -0.000740453 -0.005325346 -0.002016596 0.001208454 -0.083910893 -0.002576235 -0.004124805 -0.012116811 -0.003383857 0.003362848 -0.004792317 0.003018516 0.009423343 0.004052316 -0.000572675 -0.008725339 0.035896489 0.005379241 -0.000057813 0.033254173 0.021984609 -0.000091698 0.019322572 -0.005685979 -0.000113521 0.008025509 0.013578917 0.000050763 0.001669682 0.010519813 0.000341999 0.000569947 -0.007909958 -0.000044131 0.007255009 0.005538482 0.000069717 -0.005761086 -0.003769897 -0.000159302 0.003803600 0.003735420 0.003450484 0.003905580 0.003009950 -0.003528005 0.002333529 0.003166070 0.005847960 -0.007521945 0.002099674 -0.000515542 0.005509653 -0.003765692 -0.003879334 -0.006746218 0.002237827 0.001945798 0.001229199 0.003582201 -0.006300289 0.004791322 -0.004608681 0.002706784 -0.010417424 -0.001113918 -0.000109641 0.005100424 0.004530712 0.000020950 -0.000015253 -0.008870903 0.005940830 -0.000178982 -0.008762207 -0.005888902 0.003128925 0.003769853 0.000049224 0.006879007 -0.004522181 0.003245561 0.006886395 -0.004502949 -0.003372663 -0.000127306 0.005015416 0.000008259 0.012076468 -0.011990675 -0.000021537 0.083910893 0.012162533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.568109731255 -542.568339581040 -0.000229849785 -542.568332823172 0.000006757868 -542.568341746737 -0.000008923565 -542.568210691396 0.000131055342 -542.568211027738 -0.000000336342 -542.568210960450 0.000000067288 -542.568211100594 -0.000000140143 -542.568211106793 -0.000000006199 -542.568211107154 -0.000000000361 -542.568211107202 -0.000000000047 -542.568211107201 0.000000000000 -542.568211107 12 5.396544790067e+02 -2.894372904706e+03 9.956352624543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784889 -9.954275 -9.908576 -9.908093 -9.907777 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0.588891 0.604926 0.630330 0.661356 0.673666 0.697134 0.749466 0.770487 0.784282 0.823942 0.835401 0.881869 0.900693 0.948294 0.962365 0.978247 0.978904 0.999816 1.010557 1.023505 1.064911 1.079694 1.099088 1.103672 1.113312 1.114554 1.140594 1.157558 1.161753 1.166973 1.188706 1.190610 1.209602 1.231493 1.274869 1.279136 1.307540 1.355742 1.362843 1.401119 1.516213 1.751560 22.333925 22.579913 22.586900 22.610230 22.627727 22.650468 22.654042 22.663305 22.708100 22.728154 22.735201 22.827726 41.539654 29.116640 15.955133 15.954469 15.960776 15.955646 15.955810 15.954724 15.955877 15.954164 15.954351 15.956137 15.956373 15.956474 2.559941 1.522299 1.384992 1.467253 1.548693 1.543050 1.465252 1.375209 1.332286 1.667726 1.494690 1.484635 1.374435 1.217728 1.318864 0.924471 1.141668 0.960585 1.108264 1.319935 0.959982 1.189943 1.198388 1.254597 1.388998 1.182271 1.210233 1.656266 1.072213 1.497153 1.380437 1.264342 1.435862 1.522730 1.229989 1.585286 1.452156 1.597111 1.483093 1.091263 1.576126 1.300147 1.111732 1.080977 1.060074 1.080543 1.062030 1.086672 1.580325 1.273062 1.009904 1.288533 1.049498 1.019487 1.106443 1.073927 1.196906 0.961608 1.253882 1.538737 1.355761 1.211838 1.355060 1.196614 1.354557 1.508204 1.626905 1.742821 1.242917 1.472485 1.165796 1.440490 1.111277 1.520421 1.415993 1.517074 1.660657 2.631034 1.570140 1.707224 1.766368 0.989984 2.086345 2.194272 1.646639 1.975333 2.256833 2.489892 1.872134 2.446774 1.725954 2.714048 1.858718 1.968072 1.934758 1.584736 2.279274 1.726070 1.762444 2.878431 2.866154 2.218927 2.642534 2.122262 2.215838 2.613590 2.509509 2.565891 2.389318 3.032405 3.105038 2.953080 2.952912 3.013007 3.178753 3.075997 3.031507 2.519440 2.714408 2.780281 2.710261 2.629697 2.576601 2.689829 2.748587 2.918537 2.828800 2.609979 2.814519 2.625613 2.927093 2.709975 2.558462 2.815112 2.764023 2.689231 2.891118 3.152427 3.033749 5.098717 57.410431 57.409317 57.410213 57.404512 57.396862 57.390878 57.398268 57.397568 57.400174 57.390953 57.394263 57.386096 105.845109 5.396544790067D+02 PT1235.400S Wed Sep 6 01:00:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.428112 0.207657 0.304720 -0.792685 -0.753435 -0.747904 0.065567 -0.365949 0.124506 0.390988 -0.561648 -0.922344 -0.864207 0.224203 0.219151 0.218945 0.215140 0.205112 0.258587 0.205764 0.213163 0.255883 0.268882 0.235823 0.236151 0.236738 0.282786 0.227782 0.227909 0.239776 0.371052 0.00000 -9.90515 -9.90025 -9.89084 -9.89010 -9.88732 -9.87201 -9.86296 -9.86289 -0.96237 -0.77353 -0.73340 -0.69043 -0.67823 -0.63358 -0.60637 -0.59982 -0.59667 -0.53989 -0.52465 -0.47895 -0.47754 -0.42529 -0.40870 -0.39240 -0.38105 -0.37400 -0.37118 -0.36635 -0.36307 -0.35289 -0.34436 -0.34115 -0.32613 -0.31575 -0.31327 -0.30961 -0.29959 -0.29615 -0.27803 -0.26961 -0.26684 -0.25943 -0.20246 -0.18408 -0.02421 -0.01609 0.03372 0.08972 0.09762 0.10122 0.10476 0.11049 0.12241 0.13015 0.13613 0.14258 0.14331 0.15738 0.16289 0.16424 0.16518 0.17754 0.17769 0.17850 0.18231 0.18749 0.19394 0.21529 0.22102 0.22525 0.23691 0.23882 0.24514 0.25806 0.26875 0.27527 0.28544 0.28700 0.30020 0.30331 0.31175 0.31184 0.33524 0.33695 0.34439 0.36438 0.37002 0.37786 0.39133 0.40296 0.40343 0.40548 0.40617 0.42043 0.43119 0.44046 0.45274 0.46640 0.46663 0.48343 0.49335 0.49972 0.53061 0.53305 0.55931 0.58572 0.58889 0.60493 0.63033 0.66136 0.67367 0.69713 0.74947 0.77049 0.78428 0.82394 0.83540 0.88187 0.90069 0.94829 0.96237 0.97825 0.97890 0.99982 1.01056 1.02351 1.06491 1.07969 1.09909 1.10367 1.11331 1.11455 1.14059 1.15756 1.16175 1.16697 1.18871 1.19061 1.20960 1.23149 1.27487 1.27914 1.30754 1.35574 1.36284 1.40112 1.51621 1.75156 22.33393 22.57991 22.58690 22.61023 22.62773 22.65047 22.65404 22.66331 22.70810 22.72815 22.73520 22.82773 41.53965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78489 -9.95428 -9.90858 -9.90809 -9.90778 -9.90515 -9.90025 -9.89084 -9.89010 -9.88732 -9.87201 -9.86296 -9.86289 -0.96237 -0.77353 -0.73340 -0.69043 -0.67823 -0.63358 -0.60637 -0.59982 -0.59667 -0.53989 -0.52465 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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 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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85944 0.94465 0.90647 1.16513 0.98178 1.31056 0.39161 0.22307 0.53897 1.17440 0.81396 0.72517 0.51634 0.83598 0.86266 0.85943 0.05628 -0.03130 0.00470 1.17438 0.81388 0.74974 0.43757 0.89942 0.90332 0.78310 -0.14843 -0.17277 0.23082 1.17427 0.81421 0.72433 0.71465 0.90410 0.88003 0.91524 0.23951 0.15700 0.22872 1.17427 0.81426 0.72401 0.71071 0.90987 0.92044 0.87002 0.21179 0.23083 0.16372 1.17427 0.81426 0.72403 0.71066 0.90939 0.92076 0.87011 0.21130 0.23142 0.16351 1.17444 0.81372 0.76247 0.42784 0.92999 0.77364 0.82478 0.02634 0.03760 0.20848 1.17437 0.81398 0.74966 0.56642 0.92819 0.92899 0.76122 0.06040 0.14244 0.26288 1.17431 0.81391 0.74042 0.43444 0.88896 0.89676 0.81961 -0.11304 -0.04189 0.25310 1.17440 0.81393 0.75389 0.41574 0.89457 0.91318 0.76801 -0.09239 -0.23134 0.20894 1.17436 0.81403 0.74701 0.54581 0.91690 0.92219 0.78423 0.17664 0.15716 0.26616 1.17417 0.81430 0.71573 0.76636 0.92328 0.89613 0.91529 0.27442 0.21479 0.21341 1.17419 0.81428 0.72222 0.73224 0.87783 0.93208 0.91964 0.16403 0.29139 0.22028 0.51147 0.27278 0.51195 0.27340 0.51197 0.27350 0.51127 0.27891 0.51164 0.28896 0.50928 0.22847 0.51161 0.28897 0.51127 0.27886 0.50932 0.22863 0.51951 0.22892 0.51752 0.25665 0.50731 0.25687 0.50731 0.25665 0.51178 0.21565 0.50889 0.26333 0.50886 0.26328 0.51234 0.25223 0.48387 0.14856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.453988 0.182381 0.328978 -0.752058 -0.729919 -0.729712 0.020714 -0.388558 0.133422 0.381067 -0.504486 -0.907870 -0.848175 0.215750 0.214651 0.214529 0.209823 0.199395 0.262248 0.199419 0.209874 0.262046 0.251570 0.225832 0.235817 0.236033 0.272574 0.227778 0.227858 0.235436 0.367572 0.00000 8.05717922e-01 -3.60099050e-01 -3.03695770e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0479 -0.9153 -0.0077 2.2432 -74.2806 -73.2982 -83.8229 -4.6101 -0.0562 0.0226 2.8533 3.8357 -6.6890 -4.6101 -0.0562 0.0226 26.9304 -9.2274 -0.3371 19.1381 1.1590 -0.2113 3.8505 -1.7713 -0.1333 0.0016 -2468.4861 -838.8821 -285.9868 25.8207 5.7567 9.8479 -0.6933 6.5153 -0.6132 -579.0383 -485.6047 -207.0044 -0.3748 2.2055 -4.7744 0 -542.5682111 7.378E-9 9.852E-5 2.1213527,2.851781,-4.9731338,-3.4275016,-0.0418108,0.0167728 C01 [X(C12H18O1)] 0.8057179 -0.360099 -0.003037 @ -0.000304992 -0.000327052 0.000004438 0.000138188 0.000027641 0.000044809 0.000025248 -0.000322378 -0.000024402 0.000058733 -0.000000344 0.000002758 0.000028353 0.000005190 -0.000021812 0.000023542 -0.000020332 -0.000003093 0.000143098 0.000635432 -0.000010843 -0.000188651 0.000083877 -0.000001236 -0.000122284 -0.000177226 0.000011202 0.000121560 0.000012848 -0.000008767 0.000018309 0.000009307 0.000003134 0.000030939 0.000025622 0.000011367 -0.000056796 -0.000057006 -0.000006699 -0.000037892 0.000014928 0.000006272 0.000010507 0.000035818 0.000019640 0.000020216 0.000029949 -0.000022018 0.000011945 0.000004026 0.000016941 -0.000052363 0.000017924 -0.000011241 0.000027092 -0.000024950 -0.000025091 -0.000025589 0.000019607 0.000027328 0.000022733 -0.000005217 -0.000019807 0.000062981 -0.000032123 0.000023629 -0.000038946 -0.000003198 0.000006891 0.000030547 0.000015870 -0.000000463 -0.000030475 -0.000022210 0.000009045 -0.000020426 -0.000026233 -0.000018678 0.000006957 0.000018982 0.000001210 0.000021574 -0.000008221 0.000020420 0.000022198 -0.000011351 -0.000010957 0.000011360 0.000034112 -0.000001787 0.000042333 0.000046709 -0.000022190 160.12779999999998 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170766 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22095.inp" -scrdir="/scratch/" chk=000170766-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 000170766 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000667 0.000100 0.011275 0.002641 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.836699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.5149325224 166 384 166 49 49 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914385 0.000000 2.431332 1.548669 0.000000 4.445692 1.552473 2.567452 0.000000 3.020297 1.559494 2.545442 2.511876 0.000000 3.023392 1.559422 2.545455 2.511604 2.552042 0.000000 1.416548 2.608972 1.426437 3.918133 3.156455 3.158027 0.000000 3.696193 2.593775 1.415746 2.885157 3.653087 3.651555 2.403515 0.000000 2.448890 3.934771 2.509727 5.072426 4.486153 4.487033 1.424509 2.820309 0.000000 3.746269 4.452324 2.903659 5.228610 5.196871 5.196747 2.456361 2.461364 1.423527 0.000000 4.205056 3.903115 2.477936 4.292389 4.834238 4.833073 2.788509 1.411190 2.435893 1.413867 0.000000 2.847115 5.140572 3.877552 6.432263 5.466384 5.467866 2.536812 4.341976 1.522860 2.578103 3.853665 0.000000 5.023079 5.972941 4.424363 6.693528 6.674509 6.674326 3.868180 3.847629 2.574209 1.521123 2.540275 3.034802 0.000000 5.039205 2.179247 3.514374 1.105499 2.719410 2.719217 4.761736 3.983665 6.016235 6.285745 5.393291 7.298517 7.767770 0.000000 4.904088 2.218384 2.855669 1.106021 2.770568 3.500968 4.220338 2.840034 5.228990 5.207304 4.158160 6.639237 6.602735 1.783867 0.000000 4.905275 2.218320 2.855836 1.106017 3.501147 2.769904 4.221189 2.839110 5.229629 5.207491 4.157637 6.640113 6.602902 1.783706 1.795894 0.000000 3.602485 2.206897 2.802376 2.764730 1.106021 3.521215 3.472600 3.599758 4.611463 5.136027 4.690645 5.650614 6.544158 3.089318 2.562756 3.798905 0.000000 3.884624 2.196994 3.507416 2.724261 1.106740 2.780102 4.182000 4.563148 5.550167 6.265561 5.828430 6.491892 7.756536 2.462411 3.076583 3.747052 1.791328 0.000000 2.319381 2.209633 2.802710 3.488706 1.101227 2.815446 2.879964 4.087500 4.174138 5.136581 5.076992 4.886033 6.555268 3.729726 3.800384 4.377854 1.792299 1.792103 0.000000 3.887695 2.197118 3.507562 2.723679 2.780779 1.106803 4.183560 4.561810 5.551179 6.265562 5.827390 6.493583 7.756470 2.461824 3.746787 3.075211 3.791253 2.549296 3.149960 0.000000 3.606262 2.206698 2.801877 2.764579 3.521155 1.106017 3.474328 3.596650 4.612144 5.135088 4.688014 5.652240 6.543092 3.089544 3.798583 2.562157 4.379030 3.790870 3.838143 1.791245 0.000000 2.324123 2.209830 2.803518 3.488640 2.815225 1.101239 2.882644 4.086946 4.176105 5.137501 5.076842 4.888643 6.556153 3.729381 4.377980 3.800109 3.838302 3.148481 2.630601 1.791980 1.792376 0.000000 4.592056 2.793445 2.170126 2.455870 3.904767 3.902166 3.404952 1.093036 3.912896 3.435703 2.156452 5.434892 4.696550 3.538041 2.237846 2.235377 3.772036 4.642682 4.579987 4.640200 3.767200 4.578422 0.000000 5.300949 4.764597 3.458487 4.872336 5.726214 5.724541 3.884407 2.171021 3.431269 2.172359 1.096023 4.744889 2.732209 5.973202 4.603489 4.602557 5.482886 6.675412 6.068700 6.673793 5.479389 6.068059 2.468717 0.000000 2.847239 5.345086 4.235799 6.706162 5.347814 5.762503 2.875092 4.855823 2.196750 3.315402 4.503837 1.110216 3.789709 7.500585 6.848298 7.081021 5.458910 6.350140 4.629533 6.703240 6.139697 5.117572 5.929838 5.419138 0.000000 2.843630 5.342579 4.234160 6.704648 5.756993 5.346825 2.873234 4.855244 2.196615 3.316770 4.504503 1.110158 3.792497 7.498612 7.078769 6.848608 6.134353 6.697229 5.109994 6.349026 5.459475 4.628737 5.929132 5.420318 1.794996 0.000000 3.936868 6.060899 4.685995 7.251631 6.445086 6.445279 3.461189 4.882488 2.180536 2.686930 4.092529 1.100096 2.539124 8.179723 7.381532 7.381724 6.535487 7.498092 5.918651 7.498637 6.534969 5.919819 5.952969 4.797254 1.770381 1.770444 0.000000 5.267471 6.480610 4.955909 7.283837 6.952864 7.272148 4.253195 4.509819 2.916145 2.191496 3.283359 3.022159 1.106901 8.335978 7.109812 7.331387 6.724041 8.057164 6.734857 8.334096 7.279779 7.074928 5.385182 3.505482 3.506820 3.938851 2.356834 0.000000 5.269011 6.480372 4.955744 7.283343 7.272322 6.952405 4.254165 4.508571 2.917520 2.191439 3.281808 3.024978 1.106938 8.335513 7.330746 7.109230 7.280873 8.333978 7.074276 8.056778 6.722479 6.735669 5.383331 3.503033 3.939621 3.513134 2.358554 1.781428 0.000000 5.893153 6.421120 4.902560 6.910270 7.210155 7.210154 4.625539 4.028039 3.478141 2.169272 2.617990 4.121944 1.103112 8.011202 6.718512 6.718899 6.995157 8.269063 7.235074 8.269040 6.994475 7.236157 4.674175 2.342412 4.855349 4.858896 3.632785 1.781541 1.781539 0.000000 0.989022 3.899037 3.265396 5.421660 3.923261 3.929356 1.989696 4.392143 2.473131 3.889398 4.641591 2.297188 4.947289 6.028088 5.843704 5.846426 4.426573 4.771093 3.101820 4.776790 4.435114 3.110330 5.370175 5.722643 2.159155 2.158880 3.387613 5.067526 5.071332 5.925945 0.000000 C12H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,4,5,6,11,8,10,9,3,7,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:31OCC3CCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s7;s9;s8s10;s9;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3811024 0.5530627 0.4360453 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= 6555 NPrTT= 32712 LenC2= 6236 LenP2D= 21164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.76D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.241045319817 -542.344764767186 -0.103719447369 -542.556019192706 -0.211254425520 -542.560202884960 -0.004183692254 -542.567793840663 -0.007590955703 -542.568351364824 -0.000557524161 -542.568362618828 -0.000011254005 -542.568365607003 -0.000002988175 -542.568186258776 0.000179348228 -542.568186572223 -0.000000313447 -542.568186517769 0.000000054454 -542.568186664609 -0.000000146840 -542.568186669495 -0.000000004885 -542.568186669860 -0.000000000365 -542.568186669921 -0.000000000061 -542.568186669930 -0.000000000009 -542.568186670 16 5.396546089426e+02 -2.894373065245e+03 9.956353371100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.55D+02 9.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 6.97D+01 1.78D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.64D-01 4.74D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.42D-05 5.51D-04. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 2.74D-09 6.48D-06. 4 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 2.83D-13 5.11D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 3.46D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.571 -0.777 139.923 -0.003 -0.012 88.382 280.629 -7.294 272.793 -0.015 -0.020 139.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560S Wed Sep 6 01:07:40 2017 -18.78488 -9.95427 -9.90858 -9.90809 -9.90777 -9.90515 -9.90025 -9.89083 -9.89010 -9.88732 -9.87201 -9.86296 -9.86289 -0.96236 -0.77353 -0.73340 -0.69043 -0.67823 -0.63358 -0.60637 -0.59982 -0.59667 -0.53988 -0.52465 -0.47895 -0.47754 -0.42529 -0.40870 -0.39240 -0.38105 -0.37400 -0.37118 -0.36635 -0.36306 -0.35289 -0.34435 -0.34115 -0.32613 -0.31575 -0.31327 -0.30961 -0.29959 -0.29615 -0.27802 -0.26961 -0.26684 -0.25943 -0.20246 -0.18408 -0.02421 -0.01609 0.03372 0.08972 0.09762 0.10122 0.10476 0.11049 0.12241 0.13015 0.13613 0.14258 0.14331 0.15738 0.16290 0.16424 0.16518 0.17754 0.17769 0.17850 0.18231 0.18749 0.19394 0.21528 0.22102 0.22525 0.23691 0.23882 0.24514 0.25806 0.26875 0.27527 0.28545 0.28700 0.30021 0.30330 0.31174 0.31185 0.33523 0.33695 0.34440 0.36439 0.37001 0.37786 0.39134 0.40296 0.40343 0.40548 0.40616 0.42044 0.43120 0.44046 0.45276 0.46641 0.46665 0.48344 0.49336 0.49971 0.53064 0.53305 0.55932 0.58573 0.58890 0.60493 0.63034 0.66136 0.67367 0.69713 0.74949 0.77050 0.78429 0.82394 0.83539 0.88187 0.90069 0.94829 0.96236 0.97825 0.97891 0.99982 1.01056 1.02351 1.06491 1.07969 1.09909 1.10367 1.11331 1.11456 1.14058 1.15755 1.16176 1.16697 1.18870 1.19061 1.20961 1.23150 1.27487 1.27914 1.30754 1.35574 1.36283 1.40111 1.51621 1.75157 22.33393 22.57991 22.58690 22.61023 22.62773 22.65047 22.65404 22.66331 22.70810 22.72816 22.73520 22.82773 41.53966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.453981 0.182330 0.329071 -0.752017 -0.729921 -0.729717 0.020700 -0.388575 0.133460 0.381100 -0.504538 -0.907869 -0.848205 0.215732 0.214645 0.214519 0.209821 0.199390 0.262246 0.199414 0.209872 0.262043 0.251568 0.225831 0.235824 0.236038 0.272580 0.227781 0.227862 0.235432 0.367565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.086416 0.182330 0.329071 -0.107121 -0.058464 -0.058388 0.020700 -0.137007 0.133460 0.381100 -0.278707 -0.163427 -0.157130 0.00000 8.14468483e-01 3.39635520e-01 -2.18661979e-03 1.71570993e+02 -7.76897870e-01 1.39923057e+02 -2.89746780e-03 -1.15397778e-02 8.83818952e+01 -14.4233 -8.6789 -0.0011 -0.0010 -0.0009 10.1539 70.5810 79.2103 127.2049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2732 79.0796 127.2012 147.9372 178.2916 193.1758 201.4039 242.0998 254.2987 257.4800 275.7476 302.3081 310.7222 322.4117 332.3490 350.5601 356.3066 400.3753 426.4559 483.7324 503.2767 541.6087 546.6746 607.0083 620.9304 686.3621 750.0326 808.0567 817.1681 850.3769 923.4559 927.8827 937.4907 945.4339 948.6668 997.8458 1023.1314 1027.2632 1030.7793 1049.3810 1072.6270 1136.2968 1170.0916 1194.4269 1204.2348 1218.4166 1258.1590 1271.1888 1283.6291 1367.9074 1373.4071 1380.3073 1392.8892 1394.5127 1400.9712 1407.6309 1455.3283 1460.3550 1469.9377 1471.4292 1476.1839 1478.0610 1484.0498 1489.8656 1497.1134 1503.7609 1507.0903 1586.2214 1618.9468 2944.6479 2969.9231 2970.5355 2973.7544 2978.3327 3008.0122 3043.9145 3060.1762 3063.3863 3068.9545 3072.4679 3081.5177 3105.3292 3105.9041 3108.7203 3128.7824 3171.9255 3576.0686 2.8810 3.1223 1.3710 1.8012 1.0776 3.0895 1.1580 1.9745 1.0816 2.5348 3.0047 1.3426 2.6737 1.0798 2.8774 3.6653 2.4495 2.6075 3.0172 4.3189 3.4010 3.9704 3.1461 3.4313 4.8034 4.7577 4.7000 3.4343 1.3200 2.5397 1.7390 2.1471 1.8638 1.2166 1.3275 1.4338 1.3826 1.4285 1.3792 1.5935 2.1530 2.0386 1.4977 3.3674 2.9575 2.2390 2.1248 2.1200 2.6470 1.1839 1.3895 2.6932 2.2431 1.3421 1.2040 1.6200 1.0485 1.2348 1.0461 1.0660 1.0481 1.0622 1.2326 1.0508 1.0437 1.2994 1.4395 5.9164 6.9379 1.0424 1.0379 1.0354 1.0363 1.0371 1.0979 1.0976 1.1000 1.0992 1.0998 1.0982 1.0975 1.0985 1.0908 1.0978 1.0890 1.0927 1.0649 0.0084 0.0115 0.0131 0.0232 0.0202 0.0679 0.0277 0.0682 0.0412 0.0990 0.1346 0.0723 0.1521 0.0661 0.1873 0.2654 0.1832 0.2463 0.3233 0.5954 0.5075 0.6862 0.5540 0.7449 1.0911 1.3205 1.5578 1.3212 0.5193 1.0821 0.8738 1.0891 0.9651 0.6407 0.7039 0.8411 0.8527 0.8882 0.8634 1.0339 1.4595 1.5509 1.2081 2.8305 2.5270 1.9584 1.9817 2.0184 2.5697 1.3052 1.5442 3.0232 2.5640 1.5377 1.3923 1.8912 1.3083 1.5515 1.3317 1.3598 1.3456 1.3672 1.5994 1.3743 1.3783 1.7313 1.9263 8.7708 10.7138 5.3256 5.3936 5.3831 5.3996 5.4200 5.8527 5.9916 6.0695 6.0778 6.1032 6.1083 6.1403 6.2410 6.1997 6.2508 6.2809 6.4773 8.0234 0.2032 0.7260 0.7061 0.1456 0.2504 1.3303 0.6950 1.7701 0.1482 20.5882 0.2339 86.9762 1.2569 3.2884 0.4923 2.6662 1.0683 1.0800 0.0508 1.4953 0.0485 0.0837 9.1293 3.4343 1.2891 11.6472 3.5089 1.1534 28.6075 4.5698 1.7857 2.3011 14.0006 0.4581 0.3441 10.9259 3.6743 8.3453 0.1455 1.4234 44.0546 89.8923 69.3830 18.0227 7.8698 4.6634 8.5470 15.4171 35.5548 24.2512 17.9328 1.4893 57.1715 7.7395 26.2824 14.8529 0.1325 13.5552 23.5863 2.6028 0.0336 10.8701 6.0466 10.6656 1.1899 0.3441 45.4915 5.3225 8.2667 38.0282 45.6524 23.0522 45.0471 51.3243 21.9772 22.8548 7.7008 13.0147 51.5887 105.5395 21.9858 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