Gaussian 09 GINC-KIMIK2019 CBGUSER 000281461 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,8,10,7,11,6,4,9,3,5,2,1/CRV:3.3,5.3,7.3,9.3,10.3,11.3/rA:30OOC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7s9;s8s10;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1523.inp" -scrdir="/scratch/" chk=000281461.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281461 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 16 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 15.9949146 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 0 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 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 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 5 13 9 14 4 5 6 7 8 10 15 9 16 17 11 18 19 12 20 21 11 12 22 23 24 25 26 27 28 29 30 1.4543 1.4374 1.3832 1.4465 1.3443 1.5143 1.5001 1.5073 1.5073 1.5067 1.1171 1.5001 1.112 1.1185 1.4991 1.112 1.114 1.5004 1.1117 1.1137 1.3407 1.335 1.0866 1.0813 1.0888 1.0975 1.0934 1.0938 1.0968 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 5 9 4 4 5 3 3 7 1 1 1 3 3 10 3 3 3 9 9 16 4 4 4 11 11 18 4 4 4 12 12 20 2 2 6 5 5 12 7 7 9 8 8 10 1 1 1 25 25 26 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 5 6 6 7 8 8 3 10 15 10 15 15 9 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 6 11 11 12 22 22 9 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.4663 117.7167 121.6439 123.3253 115.0306 123.0021 122.0647 114.9326 104.8701 109.4714 109.1372 113.1704 109.8484 110.1627 111.9981 110.9289 108.8566 110.1262 110.1234 104.5402 114.1814 109.5082 108.892 109.0914 108.8029 106.0471 113.4256 109.8303 109.1013 109.3631 109.2003 105.623 107.3358 126.8464 125.8169 121.9008 115.2511 122.8386 120.9172 115.3888 123.6931 122.577 115.2387 122.1838 102.4444 110.9353 110.6918 110.4855 110.7119 111.2584 102.0698 110.2265 110.258 111.1239 111.0829 111.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 5 14 14 9 9 9 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 3 3 3 7 7 7 1 1 3 3 15 15 3 3 16 16 17 17 4 4 18 18 19 19 4 4 20 20 21 21 2 2 6 6 5 5 22 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 13 13 13 9 9 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 12 3 10 15 25 26 27 6 11 28 29 30 7 8 7 8 1 10 15 1 10 15 9 16 17 9 16 17 11 18 19 11 18 19 12 20 21 12 20 21 12 22 12 22 12 22 2 11 2 11 2 11 9 23 9 23 9 23 10 24 10 24 10 24 7 23 7 23 8 24 8 24 156.0805 -82.2058 38.436 -179.6944 62.3915 -61.6275 178.822 -1.5161 -179.3954 62.4703 -61.2946 178.2985 -1.4189 -1.5106 178.772 138.4333 19.1723 -104.4078 -41.7428 -161.0037 75.4161 7.6612 131.1532 -114.3494 -172.1594 -48.6674 65.83 -5.9508 -128.5972 115.8589 173.7851 51.1387 -64.4052 -16.6248 -139.3329 105.3361 163.6366 40.9285 -74.4025 -135.7166 43.1915 -19.1398 159.7683 104.2674 -76.8245 172.8353 -6.831 48.8929 -130.7734 -65.8816 114.452 6.7998 -173.5255 129.6731 -50.6522 -115.0588 64.6159 16.8102 -162.9503 139.776 -39.9845 -105.0955 75.144 -179.9434 0.4099 -0.3414 -179.9882 1.2352 -179.0207 -177.5894 2.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6322 LenP2D= 21446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.38D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00163 0.00845 0.01020 0.01050 0.01074 0.01086 0.01111 0.01467 0.01501 0.01587 0.01666 0.01867 0.01906 0.01929 0.03662 0.04296 0.04678 0.04853 0.06524 0.06655 0.06737 0.06855 0.08495 0.09950 0.10001 0.10238 0.10372 0.10451 0.10524 0.10572 0.10839 0.11244 0.11662 0.14923 0.15986 0.15998 0.16000 0.16005 0.16019 0.16096 0.16229 0.16633 0.17790 0.20997 0.22095 0.22472 0.23358 0.24348 0.24755 0.24956 0.27157 0.28208 0.29410 0.30663 0.31036 0.31474 0.31722 0.31742 0.31921 0.32140 0.32197 0.32257 0.32347 0.32393 0.32508 0.32760 0.33082 0.34023 0.34052 0.34340 0.34393 0.34403 0.34442 0.35003 0.35245 0.35375 0.36044 0.39392 0.44549 0.49550 0.50884 0.56963 0.57836 RFO step: Lambda=-4.41273505D-08. 1 2 0.00107041 0.00000057 0.00000056 0.00000043 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 A56 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 2.84346 2.76355 2.66322 2.76420 2.57419 2.86661 2.86885 2.87320 2.86795 2.85333 2.11363 2.84950 2.10093 2.09384 2.86161 2.10510 2.10536 2.85096 2.10387 2.10363 2.57051 2.56255 2.07447 2.07078 2.07600 2.08264 2.09721 2.10180 2.07914 2.09427 2.09397 1.97588 2.04117 2.14013 2.14754 1.99546 2.13747 2.13851 2.00718 1.85565 1.93369 1.84757 1.99633 1.90635 1.91757 1.98381 1.92141 1.90365 1.90045 1.91522 1.83330 2.00291 1.90007 1.89620 1.91659 1.91621 1.82313 1.99988 1.90705 1.90908 1.90647 1.91151 1.82134 1.91884 2.19621 2.16813 2.14721 2.04085 2.09491 2.12559 2.04028 2.11731 2.14284 2.04515 2.09516 1.84956 1.96170 1.94500 1.89967 1.90776 1.89876 1.84088 1.94023 1.93873 1.91855 1.91891 1.90585 2.78181 -1.32249 0.75557 -2.99164 1.21861 -0.91806 3.12877 -0.01067 -3.13832 1.06612 -1.05994 -3.14081 0.00737 -0.01203 3.13614 2.09399 -0.04583 -2.20289 -1.03581 3.10755 0.95050 0.03956 2.17676 -2.10352 -3.11388 -0.97668 1.02623 -0.02213 -2.17773 2.12996 3.11333 0.95774 -1.01776 0.02112 -2.12446 2.17490 -3.11434 1.02326 -0.96056 -2.03730 1.08175 0.05954 -3.10459 2.21055 -0.95358 3.10899 -0.03471 0.96027 -2.18343 -1.03749 2.10200 0.02717 -3.11897 2.17392 -0.97222 -2.11419 1.02286 -0.00774 3.12542 2.13815 -1.01187 -2.16021 0.97295 3.14115 0.00430 0.00200 -3.13485 -0.03418 3.11607 3.13062 -0.00231 0.00011 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 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0.00063 0.00064 0.00060 0.00017 0.00016 -0.00013 -0.00011 -0.00018 -0.00006 -0.00018 0.00003 -0.00009 0.00066 0.00087 0.00060 0.00057 0.00079 0.00051 -0.00011 -0.00011 -0.00012 -0.00003 -0.00003 -0.00004 0.00001 -0.00004 -0.00002 0.00012 0.00007 0.00010 -0.00057 -0.00064 -0.00057 -0.00068 -0.00076 -0.00068 -0.00078 -0.00093 -0.00083 -0.00097 -0.00058 -0.00072 0.00016 0.00017 0.00013 0.00014 0.00007 0.00009 0.00005 -0.00003 0.00006 -0.00002 0.00010 0.00002 0.00061 0.00073 0.00063 0.00074 0.00060 0.00072 -0.00013 -0.00005 -0.00014 -0.00006 0.00010 -0.00002 0.00025 0.00013 0.00018 0.00001 -0.00009 -0.00002 -0.00001 -0.00013 -0.00003 -0.00002 0.00001 0.00007 -0.00001 0.00004 0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00011 -0.00002 0.00003 -0.00004 0.00011 0.00002 -0.00001 0.00005 -0.00001 -0.00006 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-0.00095 -0.00095 -0.00102 -0.00065 -0.00072 0.00040 0.00052 0.00039 0.00051 0.00036 0.00048 -0.00033 -0.00031 -0.00032 -0.00030 -0.00030 -0.00029 0.00104 0.00101 0.00102 0.00098 0.00098 0.00094 0.00000 -0.00001 -0.00014 -0.00015 -0.00008 -0.00004 0.00000 0.00003 2.84389 2.76351 2.66322 2.76411 2.57420 2.86653 2.86886 2.87321 2.86795 2.85326 2.11358 2.84948 2.10094 2.09382 2.86164 2.10510 2.10535 2.85095 2.10386 2.10366 2.57048 2.56252 2.07445 2.07077 2.07600 2.08267 2.09721 2.10178 2.07916 2.09426 2.09396 1.97598 2.04121 2.14008 2.14752 1.99552 2.13750 2.13851 2.00716 1.85574 1.93334 1.84743 1.99644 1.90639 1.91780 1.98379 1.92144 1.90361 1.90044 1.91524 1.83332 2.00291 1.90007 1.89620 1.91660 1.91617 1.82316 1.99992 1.90703 1.90908 1.90644 1.91157 1.82130 1.91883 2.19614 2.16822 2.14720 2.04071 2.09505 2.12553 2.04027 2.11737 2.14281 2.04507 2.09527 1.84966 1.96173 1.94504 1.89961 1.90767 1.89876 1.84094 1.94026 1.93874 1.91851 1.91885 1.90586 2.78035 -1.32399 0.75408 -2.99084 1.21940 -0.91729 3.12902 -0.01055 -3.13845 1.06600 -1.06010 -3.14098 0.00730 -0.01203 3.13625 2.09470 -0.04481 -2.20227 -1.03526 3.10841 0.95096 0.03911 2.17630 -2.10395 -3.11417 -0.97698 1.02595 -0.02174 -2.17735 2.13030 3.11363 0.95803 -1.01751 0.02016 -2.12539 2.17403 -3.11521 1.02243 -0.96134 -2.03819 1.08080 0.05859 -3.10561 2.20991 -0.95429 3.10939 -0.03419 0.96066 -2.18292 -1.03713 2.10247 0.02684 -3.11928 2.17360 -0.97252 -2.11449 1.02258 -0.00670 3.12643 2.13917 -1.01089 -2.15924 0.97389 3.14115 0.00429 0.00187 -3.13500 -0.03426 3.11603 3.13062 -0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000012 0.004738 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.303208e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 13 13 14 14 14 5 13 9 14 4 5 6 7 8 10 15 9 16 17 11 18 19 12 20 21 11 12 22 23 24 25 26 27 28 29 30 1.5047 1.4624 1.4093 1.4628 1.3622 1.5169 1.5181 1.5204 1.5177 1.5099 1.1185 1.5079 1.1118 1.108 1.5143 1.114 1.1141 1.5087 1.1133 1.1132 1.3603 1.356 1.0978 1.0958 1.0986 1.1021 1.1098 1.1122 1.1002 1.1082 1.1081 -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 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 A56 5 9 4 4 5 3 3 7 1 1 1 3 3 10 3 3 3 9 9 16 4 4 4 11 11 18 4 4 4 12 12 20 2 2 6 5 5 12 7 7 9 8 8 10 1 1 1 25 25 26 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 5 6 6 7 8 8 3 10 15 10 15 15 9 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 6 11 11 12 22 22 9 23 23 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.2094 116.9504 122.6201 123.0449 114.3313 122.4682 122.5277 115.0031 106.3208 110.7922 105.8577 114.3815 109.2257 109.8688 113.6638 110.0888 109.0709 108.8879 109.7338 105.0403 114.7582 108.8659 108.6443 109.8125 109.7907 104.4575 114.5848 109.2659 109.3825 109.233 109.5217 104.3552 109.9413 125.8337 124.2249 123.026 116.9321 120.0293 121.7871 116.8997 121.3127 122.7757 117.1785 120.044 105.9719 112.3973 111.4406 108.8428 109.3067 108.7912 105.4749 111.1672 111.0808 109.9247 109.9454 109.197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 5 14 14 9 9 9 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 8 8 8 3 3 3 7 7 7 1 1 3 3 15 15 3 3 16 16 17 17 4 4 18 18 19 19 4 4 20 20 21 21 2 2 6 6 5 5 22 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 13 13 13 9 9 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 12 12 12 3 10 15 25 26 27 6 11 28 29 30 7 8 7 8 1 10 15 1 10 15 9 16 17 9 16 17 11 18 19 11 18 19 12 20 21 12 20 21 12 22 12 22 12 22 2 11 2 11 2 11 9 23 9 23 9 23 10 24 10 24 10 24 7 23 7 23 8 24 8 159.3862 -75.7733 43.2907 -171.4084 69.8209 -52.6009 179.2656 -0.6114 -179.8122 61.0842 -60.7299 -179.955 0.4221 -0.6895 179.6876 119.9769 -2.6261 -126.2161 -59.3474 178.0496 54.4596 2.2669 124.7192 -120.5226 -178.412 -55.9597 58.7985 -1.2682 -124.7747 122.0378 178.3809 54.8744 -58.3131 1.2103 -121.7224 124.6126 -178.4386 58.6287 -55.0363 -116.7289 61.9798 3.4115 -177.8798 126.6554 -54.6359 178.1319 -1.9888 55.0196 -125.1011 -59.4437 120.4357 1.5565 -178.7038 124.5564 -55.7039 -121.1341 58.6057 -0.4435 179.0736 122.5069 -57.976 -123.7711 55.7459 179.9749 0.2465 0.1148 -179.6135 -1.9584 178.5379 179.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,10,7,11,6,4,9,3,5,2,1/CRV:3.3,5.3,7.3,9.3,10.3,11.3/rA:30OOC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7s9;s8s10;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.893875 0.000000 2.353331 3.666612 0.000000 3.523492 4.184940 1.344347 0.000000 1.454262 4.853655 1.514272 2.497260 0.000000 2.708047 2.323845 1.500117 2.504699 2.542753 0.000000 4.767208 3.791133 2.507263 1.507251 3.908640 2.989657 0.000000 4.135506 5.690133 2.496175 1.507345 2.939202 3.900986 2.541531 0.000000 4.170167 1.383220 2.487285 2.818311 3.860437 1.500125 2.471884 4.322208 0.000000 2.417785 6.144145 2.521603 2.853653 1.506671 3.852788 4.348609 2.488037 5.002115 0.000000 4.958879 2.436205 2.866528 2.523923 4.376374 2.530203 1.499092 3.880039 1.340737 5.217585 0.000000 3.558434 6.458450 2.850613 2.514277 2.485557 4.335099 3.857184 1.500412 5.167300 1.334966 5.032358 0.000000 1.437405 5.955370 3.646808 4.825706 2.431563 3.905277 6.129014 5.266496 5.403463 3.120448 6.288616 4.433523 0.000000 6.308273 1.446545 4.898313 5.147100 6.198230 3.690821 4.366260 6.616901 2.422193 7.413222 2.867705 7.572175 7.399261 0.000000 2.104253 5.085296 2.165538 3.125106 1.117077 2.936730 4.460106 3.526128 4.224023 2.162911 4.815429 3.116915 2.549206 6.430168 0.000000 2.854116 2.507458 2.162996 3.289977 2.742353 1.111974 3.852604 4.578515 2.152860 4.215143 3.296872 4.881106 3.717334 3.909135 2.721259 0.000000 2.425935 2.643803 2.141466 3.181731 2.841672 1.118469 3.690468 4.480550 2.157742 4.078815 3.218144 4.699780 3.609578 4.004023 3.427183 1.764072 0.000000 5.595552 4.464837 3.265048 2.151218 4.546024 3.836107 1.111991 2.736674 3.237524 4.865531 2.138751 4.199806 6.885824 4.862804 4.921866 4.529951 4.672055 0.000000 5.217104 4.396615 3.190542 2.144801 4.505807 3.687448 1.114016 2.828671 3.154361 4.725553 2.136550 4.091766 6.629488 4.843518 5.231094 4.680604 4.135077 1.778320 0.000000 4.908640 6.180079 3.309001 2.155213 3.879289 4.591656 2.674252 1.111717 4.800309 3.296048 4.135291 2.143183 6.102425 6.964544 4.583082 5.410921 5.059587 2.828074 2.524711 0.000000 4.868993 6.100561 3.118393 2.147361 3.512063 4.458380 2.913431 1.113717 4.763451 3.110082 4.228446 2.142595 5.880931 6.946861 3.790136 4.970160 5.214545 2.682432 3.387227 1.772896 0.000000 2.628270 6.981238 3.472162 3.925876 2.201727 4.659515 5.414105 3.493280 5.923485 1.086621 6.239506 2.129819 2.862735 8.305081 2.672617 4.916062 4.722036 5.949340 5.736094 4.199258 4.069609 0.000000 6.022526 2.777802 3.944811 3.488697 5.453844 3.524403 2.192357 4.717880 2.138968 6.259157 1.081281 5.977630 7.347628 2.628599 5.858108 4.202544 4.143952 2.483743 2.563924 4.824624 4.964513 7.293209 0.000000 4.446693 7.507195 3.929073 3.472913 3.491747 5.407012 4.675782 2.197682 6.196293 2.125075 5.960301 1.088782 5.180126 8.583442 4.066771 5.966613 5.718305 4.913053 4.753232 2.435390 2.641630 2.504391 6.849255 0.000000 1.987628 6.139103 4.303694 5.508845 3.304423 4.302106 6.704731 6.058167 5.751393 3.990779 6.728437 5.259669 1.097544 7.560308 3.558347 4.154869 3.734855 7.560886 7.112308 6.800392 6.771969 3.690390 7.752817 5.977393 0.000000 2.094008 6.881815 4.144468 5.148831 2.729277 4.709880 6.562884 5.278185 6.193778 2.871190 6.938279 4.186722 1.093419 8.317389 2.848384 4.608825 4.485693 7.254212 7.006832 6.083673 5.862596 2.258061 8.015844 4.744755 1.800042 0.000000 2.091296 5.864779 3.870003 5.110348 2.719962 3.967489 6.367356 5.638693 5.437824 3.641448 6.403724 4.931472 1.093775 7.303330 2.383572 3.479127 3.862420 7.031719 7.019099 6.583501 6.089649 3.495052 7.437885 5.739597 1.802798 1.805313 0.000000 6.774285 1.989744 5.651755 6.068837 6.826352 4.301979 5.407760 7.561584 3.264253 8.133720 3.917331 8.420358 7.733310 1.096836 6.989176 4.323643 4.471111 5.925738 5.892944 7.963050 7.904909 8.959738 3.724767 9.456845 7.790901 8.719934 7.565014 0.000000 6.779283 2.093430 5.112838 5.200388 6.448986 4.081975 4.300363 6.597148 2.735299 7.621250 2.864135 7.673367 7.870023 1.093643 6.569796 4.222127 4.637583 4.548400 4.891847 6.960368 6.756055 8.571850 2.428044 8.669045 8.160072 8.739809 7.694676 1.806573 0.000000 6.599850 2.093895 5.155261 5.241314 6.529923 4.065106 4.295610 6.665996 2.727495 7.619706 2.866683 7.670981 7.792229 1.093742 6.925006 4.530108 4.228716 4.858932 4.522242 6.845602 7.090141 8.522440 2.444858 8.625400 7.897991 8.671537 7.839075 1.806211 1.810083 0.000000 1.0794508 0.4718273 0.3356541 -9.92701 -9.89604 -9.89486 -9.89283 -9.89252 -9.88939 -9.88930 -9.88398 -9.87477 -0.96263 -0.93578 -0.77337 -0.72815 -0.69355 -0.67049 -0.65446 -0.62121 -0.60294 -0.57326 -0.54384 -0.51851 -0.46944 -0.45571 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5.094659 5.346453 2.528545 3.100623 1.758757 0.000000 2.846255 7.159372 3.536097 3.981370 2.233035 4.774122 5.499052 3.511878 6.050123 1.097764 6.341649 2.129288 2.949798 8.472026 2.563539 4.928213 4.960944 5.911792 5.939235 4.155631 4.160194 0.000000 6.077508 2.762539 3.989939 3.544682 5.504151 3.532963 2.235043 4.788441 2.144861 6.338914 1.095812 6.072600 7.454821 2.573423 5.929942 4.176811 4.165013 2.569058 2.585695 4.977780 4.931593 7.413557 0.000000 4.416475 7.669818 3.984702 3.540637 3.515870 5.499507 4.788613 2.235391 6.325586 2.130117 6.078465 1.098571 5.082474 8.728397 4.189683 5.938118 5.930267 4.924594 4.965221 2.573243 2.564688 2.455428 6.999002 0.000000 2.059174 6.481819 4.430473 5.550739 3.390570 4.584152 6.766469 6.010031 5.976351 4.093973 6.863313 5.275411 1.102083 7.883653 3.542879 4.708382 3.897455 7.639469 7.122771 6.405631 6.989343 3.948404 7.880693 5.968874 0.000000 2.146412 7.176713 4.261169 5.190557 2.850982 4.934574 6.620451 5.240112 6.389115 2.921326 7.061490 4.151693 1.109794 8.595996 3.007130 5.027063 4.608020 7.322456 7.011952 5.719221 6.122937 2.406097 8.143722 4.641463 1.798966 0.000000 2.136537 6.165724 3.941951 5.170113 2.703026 4.131698 6.465908 5.649560 5.633170 3.500890 6.565775 4.836317 1.112223 7.627274 2.298265 3.888636 3.807962 7.159661 7.070583 6.329339 6.444615 3.297462 7.622500 5.570927 1.806146 1.806625 0.000000 7.104887 2.051579 5.795871 6.182747 6.985911 4.437640 5.458106 7.682126 3.332101 8.311314 3.946907 8.587098 8.132586 1.100236 7.018114 4.519486 4.564673 5.960550 5.952783 8.055924 8.024704 9.208935 3.668167 9.656920 8.256955 9.124055 8.012372 0.000000 7.033324 2.130388 5.203706 5.268913 6.565033 4.143043 4.304436 6.678487 2.765683 7.702838 2.862867 7.751426 8.205260 1.108241 6.645731 4.292788 4.667231 4.546324 4.882648 7.080172 6.813829 8.685055 2.363010 8.763908 8.543151 9.075130 8.109002 1.808252 0.000000 6.712993 2.129194 5.208647 5.274670 6.574409 4.132156 4.302692 6.691778 2.761751 7.730891 2.864393 7.776359 7.949700 1.108079 6.881903 4.629587 4.292931 4.877290 4.538393 6.861713 7.052065 8.720987 2.370560 8.794358 8.100056 8.843877 8.056494 1.808347 1.806551 0.000000 1.0909408 0.4442680 0.3266496 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6297 LenP2D= 21307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.180579872629 -616.260419679559 -0.079839806930 -616.406417796395 -0.145998116836 -616.409357489583 -0.002939693188 -616.422618349762 -0.013260860179 -616.423513699955 -0.000895350192 -616.423559103171 -0.000045403216 -616.423568410402 -0.000009307231 -616.423848136399 -0.000279725996 -616.423848399944 -0.000000263545 -616.423848369939 0.000000030005 -616.423848471314 -0.000000101376 -616.423848476621 -0.000000005307 -616.423848476828 -0.000000000207 -616.423848476851 -0.000000000023 -616.423848476851 0.000000000001 -616.423848477 16 6.139683879630e+02 -3.233104183332e+03 1.104895265005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90645607e-03 3.61622089e-01 -4.23485971e-01 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 8 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 -0.007458555 -0.003779072 0.008937661 -0.003444833 -0.010736664 -0.000600540 0.005867978 -0.007125354 -0.005597798 -0.001842057 0.013590873 0.000628533 -0.003973945 0.008262494 0.001010947 0.003360515 -0.002813168 0.006676247 -0.000779492 0.003959270 0.002172654 -0.000724485 0.004386067 -0.002087658 0.007510077 -0.017433058 -0.002398676 0.000116394 -0.014895045 -0.005058364 0.001234835 0.012759579 0.000408960 0.000527400 0.019011664 0.001841142 -0.005788432 -0.003470407 0.011456795 0.002153911 -0.012535128 -0.000899729 -0.000274739 -0.002153737 -0.001174274 -0.001504774 0.001456382 0.000764863 -0.001816987 0.003047676 -0.005961469 0.001335336 0.002163790 0.001341072 0.001310201 0.002924495 -0.001110417 -0.000181625 -0.000047521 -0.001528942 -0.000471199 0.002315604 0.000762891 0.008079066 0.000083772 0.000764120 -0.010834423 0.000124231 -0.000340548 0.007052005 0.001052715 0.002710638 0.005778194 -0.006871100 -0.001286851 0.011585886 -0.001182551 -0.001405994 0.001707279 -0.005215067 -0.009963240 -0.008229083 0.001408131 -0.000380977 -0.004992175 0.006274485 -0.005280094 -0.005302275 0.005436645 0.005599046 0.019011664 0.005951833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.433700382166 -616.433727284988 -0.000026902821 -616.433726425550 0.000000859438 -616.433727478057 -0.000001052507 -616.433727491118 -0.000000013061 -616.433727501003 -0.000000009885 -616.433727501183 -0.000000000180 -616.433727501197 -0.000000000014 -616.433727501212 -0.000000000015 -616.433727501 9 6.132963014458e+02 -3.208174242339e+03 1.092809365455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V -18.778998 -18.750193 -9.946233 -9.944871 -9.939673 -9.927885 -9.902992 -9.902666 -9.902371 -9.898917 -9.897944 -9.895168 -9.889753 -9.882353 -0.952924 -0.913564 -0.769465 -0.724327 -0.692153 -0.667502 -0.651390 -0.618988 -0.601856 -0.573053 -0.548663 -0.519127 -0.467991 -0.451019 -0.432368 -0.424403 -0.413442 -0.406818 -0.403621 -0.391715 -0.387508 -0.374779 -0.367378 -0.361800 -0.350139 -0.347195 -0.336280 -0.329085 -0.327111 -0.297135 -0.276870 -0.271204 -0.268142 -0.256438 -0.218597 -0.197930 -0.193015 -0.174357 -0.023615 -0.010419 0.015710 0.055613 0.082141 0.092391 0.101563 0.102018 0.109067 0.115158 0.123206 0.131086 0.146882 0.149263 0.154590 0.165673 0.168228 0.172935 0.176915 0.184054 0.191121 0.193333 0.199902 0.203522 0.208021 0.222390 0.228048 0.238245 0.240186 0.242544 0.247636 0.271572 0.280313 0.285424 0.290843 0.298704 0.307467 0.313760 0.322408 0.331622 0.338178 0.352270 0.358850 0.368045 0.373341 0.376568 0.389256 0.404150 0.414293 0.419109 0.429057 0.441247 0.457673 0.461448 0.469213 0.493532 0.508446 0.515595 0.522963 0.538350 0.550283 0.577517 0.596207 0.607540 0.619295 0.656628 0.691124 0.696486 0.745435 0.753848 0.768829 0.798352 0.815775 0.830560 0.870491 0.872183 0.877564 0.889536 0.926216 0.952912 0.965161 0.971907 0.990586 1.020509 1.023972 1.032101 1.056731 1.061642 1.072458 1.089060 1.090284 1.105152 1.126488 1.150863 1.173132 1.203884 1.210939 1.264504 1.284342 1.321730 1.341803 1.414699 1.512786 1.553230 1.722030 1.790304 22.345700 22.487402 22.522293 22.524426 22.539179 22.615364 22.646718 22.666355 22.703257 22.733466 22.747806 22.809741 41.539820 41.567097 29.116573 29.118487 15.958722 15.957611 15.958321 15.958822 15.956392 15.955157 15.955830 15.956646 15.954243 15.955358 15.955071 15.955413 2.536652 2.454083 1.478628 1.531437 1.487981 1.689771 1.542150 1.609744 1.608168 1.528382 1.512578 1.489461 1.626073 1.187853 1.163394 1.316177 1.353776 1.324219 1.149126 0.977086 1.310414 1.163557 1.113041 1.143004 1.139051 1.279525 1.371913 1.338236 1.307969 1.545404 1.753301 1.649359 2.029124 1.864102 1.304568 1.349536 2.181976 1.524685 1.519268 1.517073 1.605872 1.851837 1.611717 1.334201 1.108086 1.295435 1.170803 1.361482 1.236125 1.315804 1.385415 1.435519 1.148427 1.083014 1.326577 1.245861 1.299396 1.360248 1.445234 1.406498 1.414909 1.511290 1.242250 1.243438 1.484914 1.502669 1.551066 1.445349 1.860470 1.515113 1.360884 1.345655 1.496459 1.386205 1.661422 1.327933 1.841801 2.011981 2.016297 1.881525 1.877745 2.134326 1.998099 1.838645 1.864387 1.588957 1.877195 1.567594 1.487125 1.717868 1.785962 1.567256 1.701939 2.179176 1.963857 1.401023 2.480973 1.893578 2.701395 2.222834 2.298153 2.240462 2.874233 2.067808 2.367986 2.371084 2.251034 2.458385 2.212301 2.695479 2.489212 2.477758 2.892409 2.997614 2.861481 2.977491 2.974741 2.889749 2.909125 2.809644 3.103137 2.810529 2.892694 2.650408 2.690220 2.555040 2.555593 2.650165 2.683660 2.653345 2.601706 2.716077 2.731371 2.860597 2.890425 2.738510 3.274043 2.901636 2.842099 2.886453 2.905027 3.125262 5.077457 5.375225 57.408390 57.400646 57.392827 57.390198 57.399066 57.412577 57.416059 57.388189 57.390456 57.395568 57.387852 57.400510 105.846557 105.842078 6.132963014458D+02 PT1858.300S 2018-03-23T12:28:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.281307 -0.257427 0.187761 0.207083 -0.159618 -0.571252 -0.522574 -0.558051 0.314095 -0.213570 -0.434870 -0.221846 -0.510390 -0.537867 0.195509 0.231439 0.273290 0.206193 0.216714 0.212110 0.226363 0.222574 0.235661 0.219935 0.234918 0.204206 0.204799 0.238166 0.218116 0.219841 0.00000 -9.92788 -9.90299 -9.90267 -9.90237 -9.89892 -9.89794 -9.89517 -9.88975 -9.88235 -0.95292 -0.91356 -0.76946 -0.72433 -0.69215 -0.66750 -0.65139 -0.61899 -0.60186 -0.57305 -0.54866 -0.51913 -0.46799 -0.45102 -0.43237 -0.42440 -0.41344 -0.40682 -0.40362 -0.39171 -0.38751 -0.37478 -0.36738 -0.36180 -0.35014 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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 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 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|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 1.13246 0.85931 0.94872 0.92393 1.17545 1.06607 1.14618 0.38930 0.26794 0.37401 1.13235 0.85935 0.94600 0.90308 0.96245 1.15872 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0.51246 0.31033 0.50758 0.27151 0.50372 0.22325 0.50887 0.28458 0.50812 0.28017 0.50547 0.27255 0.50658 0.27797 0.51657 0.26771 0.51507 0.25841 0.51572 0.27273 0.51391 0.25187 0.51440 0.28040 0.51220 0.29275 0.51368 0.24750 0.51154 0.27192 0.51142 0.27014 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 O 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 -0.283373 -0.264834 0.172451 0.198773 -0.127010 -0.566137 -0.502529 -0.526834 0.305659 -0.215843 -0.417673 -0.213388 -0.511255 -0.536921 0.177213 0.220908 0.273035 0.206550 0.211708 0.221984 0.215452 0.215715 0.226520 0.211549 0.234222 0.205200 0.195048 0.238820 0.216544 0.218447 0.00000 -9.67090336e-03 4.94643554e-01 -3.68646895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0246 1.2573 -0.9370 1.5682 -67.1032 -76.8955 -87.4321 -4.3080 -1.7766 2.0551 10.0404 0.2481 -10.2885 -4.3080 -1.7766 2.0551 -54.4465 14.4028 34.9783 16.7715 -8.4424 6.1217 -9.6359 1.7009 14.4954 3.0548 -2564.7937 -1217.9934 -200.1755 3.3661 -76.2041 -40.5454 -6.1999 -106.5549 14.7464 -658.2118 -561.8549 -237.1518 5.3083 -27.2381 -10.4246 0 -616.4337275 5.173E-9 2.32E-5 7.4647929,0.1844797,-7.6492726,-3.2028817,-1.3208736,1.5279448 C01 [X(C12H16O2)] -0.0096709 0.4946436 -0.3686469 @ 0.000053554 -0.000052304 0.000066619 0.000009584 0.000037954 0.000012927 0.000025379 -0.000021093 -0.000012873 -0.000009239 0.000000825 0.000003404 -0.000061327 0.000090534 -0.000105432 0.000009264 0.000005543 0.000001946 0.000027167 0.000020108 0.000007187 -0.000005237 -0.000000814 -0.000008185 -0.000018446 -0.000011889 0.000006577 0.000014249 0.000039889 0.000018605 -0.000029305 -0.000035216 -0.000002616 0.000024547 -0.000052620 -0.000003735 -0.000013549 0.000000583 -0.000004947 0.000010632 0.000005741 0.000005546 -0.000004443 -0.000006184 0.000013451 -0.000005982 -0.000000989 -0.000003744 -0.000002865 0.000001451 0.000000259 -0.000001184 -0.000005043 -0.000002582 -0.000001150 -0.000001473 -0.000001418 0.000008815 0.000002814 -0.000006427 -0.000002766 0.000000965 -0.000007073 -0.000015332 -0.000020754 -0.000007027 0.000004635 0.000012905 0.000004580 -0.000010495 0.000014990 0.000001953 0.000004629 -0.000014400 -0.000002217 -0.000002403 -0.000006345 0.000000876 -0.000001722 -0.000003477 0.000004756 -0.000008152 0.000002985 0.000008198 -0.000000695 -0.000002674 0.000008209 0.000001838 -0.000002012 0.000003183 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,10,7,11,6,4,9,3,5,2,1/CRV:3.3,5.3,7.3,9.3,10.3,11.3/rA:30OOC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7s9;s8s10;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000281461 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,8,10,7,11,6,4,9,3,5,2,1/CRV:3.3,5.3,7.3,9.3,10.3,11.3/rA:30OOC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7s9;s8s10;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2183.inp" -scrdir="/scratch/" chk=000281461-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 000281461 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 16 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 15.9949146 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 0 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 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| 0.000187 0.000044 0.037895 0.010655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.868454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.6348574143 172 400 172 52 52 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,10,7,11,6,4,9,3,5,2,1/CRV:3.3,5.3,7.3,9.3,10.3,11.3/rA:30OOC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7s9;s8s10;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.138616 0.000000 2.418280 3.757636 0.000000 3.494020 4.275356 1.362202 0.000000 1.504692 4.938965 1.516947 2.526770 0.000000 2.922773 2.389446 1.518129 2.532913 2.550198 0.000000 4.757507 3.847315 2.528046 1.520433 3.941168 3.006305 0.000000 4.033743 5.792489 2.526286 1.517652 2.996007 3.943339 2.562338 0.000000 4.315353 1.409315 2.532992 2.876548 3.897158 1.507889 2.512663 4.391387 0.000000 2.481319 6.262041 2.544020 2.884173 1.509918 3.905984 4.401510 2.515933 5.076299 0.000000 5.015628 2.465977 2.894836 2.556022 4.408500 2.535996 1.514298 3.921978 1.360252 5.276334 0.000000 3.529284 6.586942 2.886559 2.546463 2.520034 4.400962 3.915725 1.508662 5.258005 1.356043 5.101913 0.000000 1.462410 6.235834 3.724959 4.838985 2.477323 4.107924 6.164514 5.209071 5.576275 3.116930 6.390929 4.379154 0.000000 6.520624 1.462752 4.977252 5.212467 6.281438 3.754432 4.389955 6.689177 2.448349 7.518757 2.875670 7.678564 7.668835 0.000000 2.105908 5.026472 2.160912 3.275013 1.118484 2.763023 4.581550 3.814431 4.169466 2.163056 4.856872 3.277101 2.560268 6.415523 0.000000 3.281018 2.603641 2.167987 3.276659 2.785778 1.111763 3.807444 4.585355 2.143622 4.193262 3.265569 4.861895 4.165383 4.002958 2.530816 0.000000 2.547575 2.649562 2.152121 3.239596 2.789849 1.108011 3.763053 4.549827 2.151670 4.208475 3.247784 4.851789 3.665896 4.034028 3.085425 1.761541 0.000000 5.596130 4.503636 3.261297 2.155921 4.569162 3.810169 1.113973 2.774084 3.257865 4.838600 2.162765 4.183062 6.941023 4.884240 5.086754 4.413670 4.701472 0.000000 5.169146 4.488542 3.243981 2.153142 4.555052 3.773855 1.114108 2.796688 3.239003 4.858989 2.162589 4.212154 6.614317 4.878531 5.356530 4.709009 4.313212 1.761215 0.000000 4.510321 6.249916 3.247166 2.158182 3.764850 4.563982 2.807918 1.113321 4.856372 3.240767 4.229593 2.149910 5.730202 7.034568 4.715181 5.364484 5.022118 3.103540 2.580679 0.000000 5.006365 6.230173 3.264050 2.159589 3.799375 4.579501 2.782545 1.113192 4.841515 3.250787 4.197384 2.153525 6.122303 7.001473 4.421724 5.094659 5.346453 2.528544 3.100623 1.758757 0.000000 2.846254 7.159372 3.536096 3.981370 2.233035 4.774122 5.499052 3.511879 6.050123 1.097764 6.341649 2.129288 2.949798 8.472026 2.563539 4.928213 4.960945 5.911792 5.939234 4.155630 4.160195 0.000000 6.077508 2.762539 3.989939 3.544682 5.504151 3.532963 2.235043 4.788441 2.144861 6.338914 1.095813 6.072601 7.454822 2.573423 5.929943 4.176810 4.165013 2.569058 2.585695 4.977780 4.931593 7.413557 0.000000 4.416475 7.669818 3.984702 3.540637 3.515870 5.499506 4.788613 2.235391 6.325586 2.130117 6.078464 1.098570 5.082474 8.728397 4.189682 5.938117 5.930267 4.924593 4.965220 2.573242 2.564688 2.455428 6.999001 0.000000 2.059174 6.481819 4.430472 5.550738 3.390569 4.584151 6.766469 6.010031 5.976351 4.093972 6.863312 5.275411 1.102083 7.883653 3.542879 4.708382 3.897455 7.639468 7.122770 6.405631 6.989343 3.948404 7.880692 5.968874 0.000000 2.146412 7.176714 4.261169 5.190558 2.850983 4.934574 6.620451 5.240113 6.389116 2.921325 7.061489 4.151693 1.109794 8.595996 3.007129 5.027062 4.608021 7.322456 7.011952 5.719221 6.122938 2.406097 8.143723 4.641464 1.798966 0.000000 2.136537 6.165724 3.941951 5.170112 2.703026 4.131698 6.465908 5.649560 5.633170 3.500889 6.565774 4.836318 1.112224 7.627274 2.298264 3.888635 3.807962 7.159660 7.070582 6.329338 6.444615 3.297462 7.622500 5.570927 1.806146 1.806625 0.000000 7.104887 2.051579 5.795871 6.182746 6.985911 4.437640 5.458105 7.682126 3.332101 8.311315 3.946907 8.587099 8.132587 1.100236 7.018114 4.519486 4.564672 5.960550 5.952783 8.055924 8.024704 9.208935 3.668166 9.656920 8.256955 9.124055 8.012372 0.000000 7.033325 2.130388 5.203707 5.268913 6.565033 4.143043 4.304436 6.678487 2.765684 7.702838 2.862867 7.751426 8.205261 1.108241 6.645731 4.292788 4.667231 4.546324 4.882648 7.080173 6.813829 8.685056 2.363010 8.763908 8.543151 9.075131 8.109002 1.808252 0.000000 6.712993 2.129194 5.208647 5.274669 6.574409 4.132156 4.302692 6.691778 2.761750 7.730891 2.864393 7.776359 7.949700 1.108079 6.881902 4.629586 4.292930 4.877290 4.538393 6.861713 7.052065 8.720987 2.370560 8.794358 8.100056 8.843877 8.056494 1.808347 1.806550 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,10,7,11,6,4,9,3,5,2,1/CRV:3.3,5.3,7.3,9.3,10.3,11.3/rA:30OOC3C3CCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7s9;s8s10;s1;s2;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0909408 0.4442679 0.3266496 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= 6786 NPrTT= 34272 LenC2= 6297 LenP2D= 21307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.207230832937 -616.277852197167 -0.070621364230 -616.412381110887 -0.134528913720 -616.417420471359 -0.005039360472 -616.432816907344 -0.015396435985 -616.433648402594 -0.000831495250 -616.433698847196 -0.000050444602 -616.433711233922 -0.000012386727 -616.433704625750 0.000006608172 -616.433704855152 -0.000000229402 -616.433705029708 -0.000000174556 -616.433705164451 -0.000000134743 -616.433705179899 -0.000000015448 -616.433705180641 -0.000000000742 -616.433705180794 -0.000000000153 -616.433705180806 -0.000000000011 -616.433705180799 0.000000000007 -616.433705181 17 6.132964661028e+02 -3.208174613536e+03 1.092809584839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.24D+02 9.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.28D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 4.19D-01 6.46D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.10D-04 8.52D-04. 51 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.10D-08 9.12D-06. 5 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.50D-12 9.44D-08. 1 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 7.14D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.666 -2.193 161.264 -2.322 7.828 82.872 194.050 -11.739 337.122 -6.043 29.256 143.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1497.900S 2018-03-23T12:34:34.000+01:00 -18.77900 -18.75019 -9.94623 -9.94487 -9.93967 -9.92789 -9.90299 -9.90266 -9.90237 -9.89891 -9.89794 -9.89516 -9.88975 -9.88235 -0.95292 -0.91356 -0.76946 -0.72433 -0.69215 -0.66750 -0.65139 -0.61899 -0.60186 -0.57305 -0.54866 -0.51912 -0.46799 -0.45102 -0.43237 -0.42440 -0.41344 -0.40682 -0.40362 -0.39172 -0.38751 -0.37478 -0.36738 -0.36180 -0.35014 -0.34719 -0.33628 -0.32909 -0.32711 -0.29713 -0.27687 -0.27120 -0.26814 -0.25644 -0.21860 -0.19792 -0.19301 -0.17435 -0.02362 -0.01042 0.01572 0.05561 0.08214 0.09240 0.10157 0.10203 0.10908 0.11516 0.12321 0.13109 0.14688 0.14926 0.15460 0.16569 0.16823 0.17294 0.17693 0.18406 0.19112 0.19334 0.19990 0.20352 0.20802 0.22239 0.22806 0.23825 0.24018 0.24255 0.24764 0.27157 0.28036 0.28548 0.29085 0.29876 0.30747 0.31378 0.32242 0.33164 0.33818 0.35227 0.35887 0.36803 0.37333 0.37659 0.38925 0.40415 0.41428 0.41920 0.42908 0.44131 0.45766 0.46145 0.46920 0.49356 0.50848 0.51559 0.52297 0.53827 0.55028 0.57751 0.59616 0.60752 0.61928 0.65660 0.69109 0.69647 0.74543 0.75384 0.76883 0.79837 0.81577 0.83056 0.87048 0.87219 0.87756 0.88954 0.92623 0.95291 0.96518 0.97192 0.99058 1.02051 1.02396 1.03213 1.05674 1.06164 1.07246 1.08906 1.09030 1.10515 1.12651 1.15088 1.17311 1.20388 1.21094 1.26451 1.28434 1.32172 1.34181 1.41471 1.51277 1.55324 1.72202 1.79029 22.34571 22.48741 22.52230 22.52443 22.53918 22.61537 22.64672 22.66636 22.70326 22.73347 22.74781 22.80975 41.53983 41.56710 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 O 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 -0.283398 -0.264800 0.172365 0.198702 -0.126793 -0.565915 -0.502464 -0.526823 0.305593 -0.216015 -0.417661 -0.213402 -0.511378 -0.536898 0.177227 0.220853 0.272981 0.206535 0.211695 0.221997 0.215453 0.215709 0.226536 0.211542 0.234238 0.205231 0.195090 0.238811 0.216538 0.218451 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 C C C C C C C C C C C C -0.283398 -0.264800 0.172365 0.198702 0.050434 -0.072081 -0.084233 -0.089373 0.305593 -0.000306 -0.191125 -0.001859 0.123180 0.136902 0.00000 -3.52396116e-02 5.03256040e-01 -3.55313685e-01 1.46665684e+02 -2.19311909e+00 1.61264403e+02 -2.32204070e+00 7.82796448e+00 8.28716008e+01 -7.3401 -0.0007 -0.0003 0.0007 4.7370 11.3525 39.2250 43.7219 69.4240 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 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 38.7004 43.7040 69.3960 113.1254 136.0248 158.7663 193.6501 199.4964 217.9627 256.1891 278.9890 294.1685 328.6106 338.2214 388.5540 451.6860 473.0478 498.6164 509.5962 522.2657 593.6541 656.6821 690.1927 745.7761 782.8371 804.5022 851.3095 877.6694 898.8383 941.4816 962.2755 972.9946 978.9020 987.1577 1005.4384 1011.8350 1044.8980 1104.7002 1114.9793 1116.9796 1126.6167 1141.3295 1157.4691 1160.2381 1164.1403 1175.6027 1184.2762 1196.1241 1209.5058 1290.5328 1298.6148 1327.9429 1348.2678 1368.3046 1388.4612 1396.9616 1427.1067 1433.3939 1438.0166 1454.4740 1456.6322 1460.4810 1460.6380 1475.6632 1478.0055 1676.6579 1689.2057 1724.4462 2872.1015 2912.5579 2922.5503 2928.9759 2934.6388 2948.1461 2953.1496 2954.6042 2999.5197 3005.7195 3037.5465 3092.8715 3099.9418 3119.2578 3132.0613 3140.3023 3.1402 2.9831 2.4297 2.6039 3.1351 2.3870 1.7772 1.7380 1.5710 3.0844 1.8024 3.3545 2.6681 4.1633 3.7885 4.2536 2.4057 3.1785 3.9266 4.3677 4.8129 4.5810 1.6720 4.0408 1.3173 4.9921 2.9710 4.3683 1.8401 3.4816 1.7391 2.4290 2.3144 1.6276 3.8930 4.1793 2.1337 1.2773 1.2723 1.8805 2.9231 1.3550 1.2555 1.5860 1.5306 1.0967 1.2249 2.0860 1.1376 1.2383 1.5539 1.7787 1.9996 1.8471 1.7554 3.3992 1.1265 1.1948 1.0843 1.1081 1.0705 1.0521 1.0742 1.0517 1.0505 6.9427 6.9398 7.6976 1.0808 1.0590 1.0349 1.0598 1.0972 1.0662 1.0331 1.0957 1.1010 1.0895 1.1033 1.0968 1.0842 1.0993 1.0992 1.0901 0.0028 0.0034 0.0069 0.0196 0.0342 0.0354 0.0393 0.0408 0.0440 0.1193 0.0827 0.1710 0.1698 0.2806 0.3370 0.5113 0.3172 0.4656 0.6008 0.7019 0.9994 1.1639 0.4693 1.3241 0.4756 1.9037 1.2686 1.9825 0.8759 1.8183 0.9488 1.3549 1.3067 0.9345 2.3187 2.5210 1.3725 0.9184 0.9319 1.3823 2.1860 1.0400 0.9910 1.2579 1.2222 0.8930 1.0122 1.7584 0.9805 1.2151 1.5440 1.8480 2.1416 2.0375 1.9939 3.9084 1.3518 1.4464 1.3210 1.3812 1.3382 1.3222 1.3503 1.3493 1.3521 11.4992 11.6671 13.4867 5.2531 5.2928 5.2080 5.3569 5.5675 5.4601 5.3082 5.6354 5.8363 5.7991 5.9976 6.1815 6.1383 6.3018 6.3532 6.3339 1.2826 1.1942 4.2326 1.3077 6.7620 2.9312 6.1201 0.1074 3.7565 8.8844 0.0822 1.3104 3.8472 2.4067 2.5288 1.4666 1.2381 13.1188 2.2161 0.6570 2.7652 11.0801 15.6264 2.9672 52.1586 1.9661 58.9686 6.9772 5.5386 11.9247 6.9100 6.6528 11.5038 0.4677 83.7936 71.4321 3.9881 1.8992 0.5677 26.7402 28.2048 15.4023 3.3482 5.1882 23.4428 0.9558 20.8726 76.6372 1.1000 16.2554 10.5772 7.9162 1.4079 29.4598 26.7742 8.5166 2.9856 9.0004 7.7812 0.2447 6.1864 12.8853 17.6263 18.2533 11.4493 3.3999 50.0206 11.0190 63.7703 49.4426 111.7092 61.9557 23.1476 33.3765 59.4483 26.4611 70.8311 5.7927 54.0407 31.3295 8.9742 27.8706 59.0084 24.4928 8 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 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