Gaussian 09 GINC-KIMIK2028 CBGUSER 000254293 EM64L-G09RevD.01 14-Feb-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,7,8,5,6,10,11,12,13,9,14,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33OOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25667.inp" -scrdir="/scratch/" chk=000254293.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 000254293 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 16 16 12 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 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 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 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 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 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 4 26 14 15 4 5 9 16 6 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 27 13 28 14 29 14 30 31 32 33 1.4436 0.9771 1.3781 1.4475 1.5507 1.5414 1.5099 1.121 1.5343 1.1107 1.534 1.1066 1.1064 1.5311 1.1066 1.1086 1.5351 1.1073 1.1061 1.1071 1.1066 1.4092 1.4001 1.3889 1.0911 1.399 1.0905 1.411 1.0876 1.399 1.0842 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 4 14 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 2 2 12 2 2 2 31 31 32 1 2 3 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 26 15 5 9 16 9 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 12 13 13 31 32 33 32 33 33 110.5982 117.8468 109.9018 111.0273 107.045 111.3624 108.1163 109.2455 109.8863 103.6339 107.704 112.0848 111.4109 111.7414 111.136 109.4072 110.2976 110.178 109.8422 105.8455 110.9727 109.4478 109.176 111.0058 110.8634 105.2028 111.3427 109.8892 109.8125 109.7392 109.9489 105.967 111.314 109.9495 109.6899 109.8838 109.9339 105.9283 119.4594 121.358 119.1821 120.9096 119.7244 119.3661 121.1603 119.9116 118.9281 118.6735 121.8262 119.5002 118.4428 119.902 121.6551 112.6307 125.7377 121.6316 110.3615 110.3643 101.7543 111.9877 110.9618 110.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 26 26 26 15 15 14 14 14 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 1 1 1 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 6 17 12 13 31 32 33 1 6 17 1 6 17 1 6 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 2 13 2 13 2 12 2 12 53.536 173.4797 -67.9958 -179.9973 -0.0854 62.1945 -62.1208 -179.9666 170.1256 55.4626 -70.5868 -66.2182 179.1187 53.0694 52.9393 -61.7237 172.2269 -55.7865 -177.6764 66.286 -179.2467 58.8633 -57.1743 60.7293 -61.1607 -177.1983 115.7157 -64.0389 -121.4674 58.7781 -2.1131 178.1324 -173.6871 63.4609 -51.1993 -55.253 -178.105 67.2348 70.6162 -52.2358 -166.896 56.7319 -65.0691 178.7456 178.1721 56.3711 -59.8142 -65.6047 172.5943 56.409 54.9447 -67.0614 176.8364 176.8921 54.886 -61.2162 -66.559 171.435 55.3327 -56.0187 66.0254 -177.7687 65.8693 -172.0866 -55.8807 -177.9534 -55.9092 60.2966 -179.6505 0.3724 0.1094 -179.8677 179.637 -0.4061 -0.1182 179.8387 -0.0781 -179.9798 179.8991 -0.0026 0.0953 -179.9894 -179.862 0.0533 179.9717 0.0556 -0.1242 179.9597 -179.9682 -0.0636 0.118 -179.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7318 LenP2D= 24447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.86D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00458 0.00498 0.00563 0.00972 0.01064 0.01431 0.01846 0.01911 0.01971 0.02005 0.02023 0.02061 0.02093 0.02096 0.02101 0.02104 0.02153 0.03676 0.03799 0.04044 0.04426 0.04779 0.04832 0.04882 0.05184 0.05515 0.05606 0.06090 0.06454 0.07198 0.08001 0.08061 0.08070 0.08155 0.08673 0.09474 0.09965 0.10598 0.12033 0.12942 0.14754 0.15679 0.15930 0.15997 0.16004 0.16006 0.16040 0.16131 0.16740 0.16893 0.17721 0.20872 0.22115 0.22988 0.23859 0.24088 0.25592 0.26580 0.27394 0.27705 0.28427 0.28814 0.29389 0.30744 0.31464 0.32004 0.32452 0.32797 0.32891 0.32939 0.32958 0.32972 0.32984 0.33063 0.33127 0.33915 0.34289 0.34399 0.34694 0.34748 0.35079 0.35615 0.39046 0.40068 0.41008 0.41921 0.44272 0.44950 0.45699 0.49188 0.51145 0.52175 RFO step: Lambda=-8.71249389D-08. 1 2 3 0.00172234 0.00000198 0.00000000 0.00000177 0.00000030 0.00000030 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 R32 R33 R34 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 A57 A58 A59 A60 A61 A62 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.77875 1.87638 2.65415 2.76721 2.94912 2.93710 2.88726 2.09832 2.90212 2.10861 2.92249 2.09115 2.09662 2.92252 2.08949 2.09378 2.92452 2.09670 2.09228 2.09721 2.09133 2.68804 2.67989 2.66060 2.07232 2.67030 2.07193 2.67701 2.06791 2.67880 2.06787 2.09316 2.09316 2.07847 1.88810 2.05089 1.91215 1.94017 1.85395 1.98126 1.88413 1.88674 1.94750 1.85948 1.91801 1.94959 1.88111 1.90819 1.94623 1.90682 1.91497 1.93315 1.90016 1.86052 1.94160 1.90197 1.88757 1.93977 1.92204 1.86867 1.94138 1.90704 1.91810 1.90502 1.92483 1.86580 1.93892 1.91271 1.91662 1.90658 1.92579 1.86158 2.10450 2.12659 2.05144 2.12293 2.07925 2.08095 2.12512 2.09010 2.06796 2.09040 2.12126 2.07152 2.08548 2.08511 2.11260 2.01518 2.17705 2.09095 1.94434 1.94378 1.83500 1.91185 1.91358 1.91386 0.89949 3.03164 -1.18613 3.13656 -0.00424 1.07423 -1.06599 -3.13749 3.06211 0.98270 -1.11376 -1.01719 -3.09660 1.09012 1.03120 -1.04821 3.13852 -0.97745 -3.12015 1.12922 3.12544 0.98274 -1.05108 1.03427 -1.10843 3.14094 1.81696 -1.28471 -2.30107 0.88045 -0.21138 2.97014 -3.11578 1.02275 -1.00289 -0.98495 -3.12961 1.12794 1.09555 -1.04910 -3.07474 0.98043 -1.12392 3.11715 3.10799 1.00363 -1.03848 -1.13487 3.04395 1.00184 0.96520 -1.14327 3.10046 3.08798 0.97951 -1.05995 -1.12737 3.04735 1.00789 -0.96184 1.15023 -3.09178 1.14370 -3.02741 -0.98623 -3.09466 -0.98259 1.05858 -3.11318 0.03904 -0.00984 -3.14080 3.11278 -0.03325 0.00994 -3.13608 0.00386 -3.13648 3.13482 -0.00552 -0.00408 3.13704 -3.14130 -0.00018 -3.13848 0.00236 0.00189 -3.14046 3.13851 -0.00226 -0.00260 3.13982 0.00012 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00022 0.00003 -0.00016 0.00007 0.00003 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-0.00075 -0.00048 0.00027 0.00033 0.00027 -0.00031 0.00001 -0.00037 -0.00020 0.00011 -0.00026 -0.00038 -0.00007 -0.00044 -0.00050 -0.00050 -0.00063 -0.00053 -0.00052 -0.00065 -0.00064 -0.00064 -0.00076 -0.00273 -0.00266 -0.00272 -0.00264 -0.00248 -0.00241 0.00074 0.00061 0.00083 0.00049 0.00036 0.00058 0.00066 0.00052 0.00074 0.00037 0.00030 0.00018 0.00043 0.00036 0.00024 0.00046 0.00039 0.00027 -0.00054 -0.00056 -0.00053 -0.00038 -0.00041 -0.00038 -0.00034 -0.00036 -0.00034 0.00017 0.00029 0.00017 0.00015 0.00027 0.00015 0.00029 0.00041 0.00029 0.00010 0.00011 0.00004 0.00005 -0.00014 -0.00026 -0.00007 -0.00019 0.00002 0.00015 0.00001 0.00014 0.00004 -0.00012 0.00015 -0.00001 0.00021 -0.00005 0.00008 -0.00017 -0.00026 0.00002 -0.00010 0.00018 2.77919 1.87643 2.65403 2.76723 2.94907 2.93697 2.88728 2.09829 2.90214 2.10852 2.92252 2.09113 2.09667 2.92234 2.08949 2.09381 2.92453 2.09671 2.09224 2.09724 2.09135 2.68822 2.67975 2.66038 2.07232 2.67039 2.07194 2.67711 2.06795 2.67872 2.06789 2.09318 2.09317 2.07845 1.88803 2.05072 1.91211 1.94015 1.85378 1.98138 1.88429 1.88668 1.94740 1.85928 1.91803 1.94959 1.88107 1.90851 1.94611 1.90693 1.91497 1.93315 1.90013 1.86057 1.94185 1.90197 1.88722 1.93975 1.92217 1.86865 1.94130 1.90701 1.91811 1.90513 1.92473 1.86591 1.93904 1.91279 1.91658 1.90649 1.92576 1.86153 2.10422 2.12689 2.05141 2.12295 2.07914 2.08105 2.12511 2.09037 2.06770 2.09045 2.12134 2.07139 2.08553 2.08495 2.11270 2.01509 2.17722 2.09088 1.94424 1.94372 1.83484 1.91189 1.91369 1.91401 0.90404 3.03600 -1.18149 3.13581 -0.00471 1.07451 -1.06566 -3.13722 3.06180 0.98271 -1.11413 -1.01740 -3.09649 1.08986 1.03082 -1.04827 3.13808 -0.97795 -3.12066 1.12859 3.12492 0.98221 -1.05173 1.03364 -1.10907 3.14018 1.81423 -1.28736 -2.30378 0.87781 -0.21386 2.96773 -3.11504 1.02336 -1.00206 -0.98446 -3.12925 1.12852 1.09621 -1.04858 -3.07400 0.98080 -1.12362 3.11733 3.10842 1.00399 -1.03824 -1.13441 3.04435 1.00212 0.96466 -1.14383 3.09993 3.08760 0.97911 -1.06032 -1.12771 3.04698 1.00755 -0.96168 1.15052 -3.09161 1.14385 -3.02714 -0.98608 -3.09438 -0.98218 1.05887 -3.11308 0.03915 -0.00980 -3.14075 3.11263 -0.03351 0.00988 -3.13626 0.00388 -3.13633 3.13482 -0.00539 -0.00404 3.13691 -3.14114 -0.00018 -3.13827 0.00231 0.00198 -3.14063 3.13824 -0.00224 -0.00270 3.14000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000014 0.006309 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.685532e-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 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 4 26 14 15 4 5 9 16 6 17 7 18 19 8 20 21 8 22 23 24 25 10 11 12 27 13 28 14 29 14 30 31 32 33 1.4704 0.9929 1.4045 1.4643 1.5606 1.5542 1.5279 1.1104 1.5357 1.1158 1.5465 1.1066 1.1095 1.5465 1.1057 1.108 1.5476 1.1095 1.1072 1.1098 1.1067 1.4225 1.4181 1.4079 1.0966 1.4131 1.0964 1.4166 1.0943 1.4176 1.0943 1.1077 1.1077 1.0999 -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 = -0.0001|-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 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 A57 A58 A59 A60 A61 A62 4 14 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 8 8 22 6 6 6 7 7 24 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 2 2 12 2 2 2 31 31 32 1 2 3 3 3 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 26 15 5 9 16 9 16 16 3 6 17 6 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 12 13 13 31 32 33 32 33 33 108.1804 117.5072 109.5583 111.1637 106.2234 113.5179 107.9529 108.102 111.5836 106.5401 109.8937 111.7034 107.7799 109.331 111.5107 109.2525 109.7195 110.7612 108.8714 106.6 111.2455 108.9748 108.15 111.1409 110.1247 107.0671 111.2331 109.2653 109.8988 109.1495 110.2848 106.9024 111.0922 109.59 109.8144 109.239 110.3395 106.6604 120.5791 121.8446 117.5386 121.6351 119.1325 119.2296 121.7605 119.7538 118.4853 119.7711 121.5393 118.6896 119.4894 119.4677 121.0429 115.4616 124.7357 119.8027 111.4023 111.3703 105.1378 109.541 109.6399 109.6559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 26 26 26 15 15 14 14 14 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 1 1 1 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 11 11 3 3 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 6 17 12 13 31 32 33 1 6 17 1 6 17 1 6 17 7 18 19 7 18 19 7 18 19 10 11 10 11 10 11 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 2 13 2 13 2 12 2 51.5371 173.7005 -67.9601 179.7116 -0.2428 61.5489 -61.0767 -179.7651 175.4459 56.3046 -63.8137 -58.2809 -177.4222 62.4595 59.0835 -60.0578 179.8239 -56.0037 -178.7716 64.6993 179.0747 56.3068 -60.2223 59.2594 -63.5084 179.9624 104.1044 -73.6083 -131.8413 50.446 -12.1109 170.1764 -178.5212 58.5991 -57.4614 -56.4336 -179.3132 64.6263 62.7704 -60.1092 -176.1697 56.1747 -64.3961 178.5994 178.0747 57.5039 -59.5005 -65.0235 174.4057 57.4013 55.3021 -65.5043 177.6433 176.9283 56.1219 -60.7305 -64.5933 174.6002 57.7479 -55.1096 65.9034 -177.146 65.5293 -173.4576 -56.507 -177.3112 -56.2982 60.6524 -178.3723 2.2368 -0.5636 -179.9545 178.349 -1.9049 0.5698 -179.684 0.2214 -179.7068 179.6117 -0.3164 -0.2337 179.7391 -179.983 -0.0102 -179.8218 0.135 0.1084 -179.9348 179.8232 -0.1293 -0.1492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 188.13789999999995 AuxInfo=1/0/N:15,7,8,5,6,10,11,12,13,9,14,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33OOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362563 0.000000 2.451837 5.670173 0.000000 1.443574 6.409771 1.550705 0.000000 3.795650 6.424308 1.541436 2.531418 0.000000 2.341397 7.913480 2.558875 1.534297 2.969866 0.000000 4.209288 7.919400 2.536638 2.950326 1.534026 2.531700 0.000000 3.723964 8.456029 2.978418 2.525848 2.534563 1.531084 1.535134 0.000000 2.993400 4.161905 1.509851 2.522803 2.520162 3.890957 3.878355 4.371663 0.000000 3.583044 3.606001 2.521558 3.571499 3.612067 4.871887 4.888276 5.498981 1.409187 0.000000 3.730144 3.708785 2.537730 3.133786 3.090392 4.555662 4.521627 4.879019 1.400105 2.422835 0.000000 4.640729 2.320899 3.806688 4.739043 4.775914 6.140005 6.157740 6.766695 2.434278 1.388917 2.805494 0.000000 4.764849 2.471612 3.827347 4.424054 4.399523 5.898930 5.877241 6.277060 2.438117 2.811279 1.398970 2.453319 0.000000 5.130705 1.378132 4.299689 5.069030 5.077990 6.559740 6.560112 7.081018 2.789958 2.408441 2.403921 1.410979 1.399048 0.000000 7.236770 1.447510 6.573503 7.181705 7.177620 8.695263 8.689147 9.149381 5.084610 4.824118 4.271222 3.662429 2.875050 2.420365 0.000000 2.618439 6.093229 1.120954 2.163395 2.169591 2.785481 2.767775 3.333471 2.156832 2.578252 3.446743 3.966387 4.594851 4.778472 7.162702 0.000000 2.071882 6.252302 2.212649 1.110687 2.885903 2.202310 3.453422 2.889270 2.746595 3.974986 2.821390 4.936101 4.062432 4.952741 6.817496 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4.736527 4.521257 2.383293 1.809567 0.000000 8.150834 2.048222 7.660340 8.292546 8.335947 9.816794 9.862928 10.353756 6.141478 5.718581 5.370094 4.433394 3.964203 3.329494 1.099877 8.169730 8.023857 8.164480 8.082761 10.333710 10.200055 10.268397 10.421686 10.235019 11.451747 7.211990 6.599217 6.043924 4.492526 3.682026 1.804319 1.804497 0.000000 1.5121633 0.2689089 0.2552220 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7296 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.34D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.450708038207 -655.536224151907 -0.085516113701 -655.731674077402 -0.195449925495 -655.737228636244 -0.005554558841 -655.745044759919 -0.007816123676 -655.746032840351 -0.000988080432 -655.746068012232 -0.000035171881 -655.746072603181 -0.000004590949 -655.746200755064 -0.000128151883 -655.746200740991 0.000000014073 -655.746201066132 -0.000000325141 -655.746201169067 -0.000000102935 -655.746201174511 -0.000000005444 -655.746201174733 -0.000000000221 -655.746201174814 -0.000000000082 -655.746201174823 -0.000000000009 -655.746201175 16 6.529891945998e+02 -3.518495496659e+03 1.214472681496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05422353e-01 8.66173747e-01 5.69229381e-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 31 32 33 8 8 6 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 -0.004976780 -0.021433970 -0.002821066 0.010683217 -0.002232526 -0.003921780 -0.005236493 0.002982053 0.000819134 -0.006769626 -0.004556434 -0.006477789 -0.000675176 0.006232680 -0.004578872 -0.002115538 -0.000845225 0.005242546 -0.003749420 0.007423594 -0.000608397 -0.009406445 0.001527973 0.001284013 -0.009725519 -0.003214078 -0.007365704 -0.002868893 -0.003005742 -0.005211125 -0.003470270 0.002398314 0.005850657 0.000448241 0.000669636 0.000623916 0.001285533 0.001931299 0.004237689 0.003014255 -0.005792378 -0.012539212 0.008385805 -0.004738908 -0.009858790 0.001114906 0.001083121 0.007447186 -0.002224954 0.008473435 0.000396774 0.001017888 -0.000072185 -0.000387454 -0.000370900 -0.000439287 0.002048571 0.001510288 0.000288134 0.001175554 0.003590469 0.002137452 -0.001001770 0.000498778 -0.001918832 -0.000984964 -0.000381857 0.001292033 0.000334342 0.001497514 0.001116469 0.001209518 -0.000807882 0.000101328 0.000057834 0.013170671 0.000042641 -0.000148319 -0.002687026 -0.000925354 -0.002503423 -0.002154004 0.001391508 0.002938662 0.003768844 -0.001023833 -0.001794526 0.003417647 0.002182904 0.005469972 -0.000164144 -0.001805076 0.009290182 0.000389486 0.007999658 0.004999825 0.003991385 0.002729597 0.006776816 0.021433970 0.004911379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.753451629129 -655.753659914212 -0.000208285082 -655.753660094150 -0.000000179939 -655.753660936050 -0.000000841900 -655.753768392084 -0.000107456034 -655.753768481950 -0.000000089866 -655.753768602592 -0.000000120643 -655.753768737363 -0.000000134771 -655.753768745222 -0.000000007859 -655.753768745376 -0.000000000154 -655.753768745504 -0.000000000128 -655.753768745504 0.000000000000 -655.753768746 12 6.523840547449e+02 -3.497125251821e+03 1.204112284791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V -18.793649 -18.743116 -9.965694 -9.952956 -9.939371 -9.909744 -9.909402 -9.908860 -9.906910 -9.904396 -9.902218 -9.892586 -9.889866 -9.889577 -9.882993 -0.968975 -0.912538 -0.781057 -0.747406 -0.700587 -0.681200 -0.663231 -0.656639 -0.624098 -0.563934 -0.550174 -0.537171 -0.519437 -0.493972 -0.480651 -0.445913 -0.436085 -0.423279 -0.414364 -0.402710 -0.396671 -0.387438 -0.384461 -0.377451 -0.367763 -0.354920 -0.342868 -0.332239 -0.321699 -0.319109 -0.308850 -0.294321 -0.285928 -0.280792 -0.279643 -0.272323 -0.266365 -0.250797 -0.230015 -0.206867 -0.190438 -0.042547 -0.028026 0.041846 0.059249 0.083008 0.088414 0.093575 0.099721 0.104432 0.110417 0.119637 0.131526 0.135698 0.139113 0.142783 0.153438 0.161721 0.165958 0.167197 0.171621 0.179127 0.183230 0.187026 0.192802 0.202110 0.204232 0.212028 0.221551 0.225751 0.227618 0.230077 0.237865 0.258472 0.269461 0.284692 0.291424 0.295244 0.296360 0.303334 0.310183 0.314377 0.323902 0.335087 0.338762 0.351857 0.359217 0.367465 0.375467 0.379072 0.388383 0.395469 0.407747 0.415990 0.423069 0.424685 0.434068 0.445246 0.448986 0.450046 0.468127 0.480927 0.484977 0.507209 0.513893 0.526190 0.540475 0.569185 0.575996 0.608742 0.617892 0.629365 0.653492 0.692620 0.697678 0.714072 0.771243 0.781332 0.784141 0.794830 0.828861 0.841389 0.854749 0.876415 0.899693 0.926732 0.935025 0.948799 0.961477 0.980567 0.994004 1.016540 1.040487 1.044777 1.050262 1.054925 1.082073 1.093205 1.114626 1.120088 1.127939 1.143538 1.162775 1.178636 1.189819 1.206877 1.233552 1.250483 1.295809 1.363034 1.398496 1.425606 1.469964 1.500342 1.769435 1.788121 22.314574 22.489030 22.510122 22.552004 22.576643 22.589447 22.617578 22.654626 22.674961 22.682740 22.711632 22.732265 22.787162 41.555319 41.558927 29.116510 29.118006 15.957094 15.958354 15.960102 15.954489 15.954487 15.954632 15.954785 15.954438 15.956560 15.957673 15.958389 15.958371 15.956817 2.539014 2.503906 1.517018 1.402583 1.560694 1.590601 1.512978 1.573884 1.660820 1.448041 1.507861 1.483889 1.462290 1.141944 1.412921 1.485193 1.350901 1.329019 1.157635 1.218780 1.029317 1.111484 1.203327 1.247496 1.383984 1.246825 1.239424 1.236880 1.359049 1.396711 1.311098 1.347055 1.486435 1.899825 1.534238 1.347231 1.550285 1.708521 1.140626 2.145457 1.736084 1.366701 1.646542 1.882243 1.441998 1.274633 1.205407 1.453307 1.506380 1.030052 1.186156 1.168347 1.137540 1.139250 1.042562 1.363790 1.393739 1.571680 1.191742 1.512817 1.511544 1.499899 1.324376 1.766452 1.450354 1.438169 1.412313 1.303260 1.348882 1.269297 1.354880 1.163633 1.386309 1.210088 1.420263 1.658309 1.364545 1.816526 1.735812 1.459037 1.326945 1.602137 1.610837 1.681273 1.447629 1.488383 1.819555 1.410597 1.946149 1.739358 1.882775 1.899433 1.823197 1.645487 2.179608 2.075859 1.568666 2.025483 2.200558 2.537965 1.929193 2.235538 2.136738 2.233420 2.211695 1.829357 2.178229 2.141806 1.930073 2.753968 2.762019 2.465309 2.213848 2.138676 1.922441 2.203788 2.340838 2.289997 2.714517 2.487664 2.293660 2.436486 2.942727 2.819205 2.901849 2.744305 3.071408 3.043014 3.003216 2.981065 2.957811 2.747503 2.929265 2.602566 3.052245 2.780247 2.880184 2.800443 2.747504 2.668748 2.876209 2.663578 2.704381 2.741497 2.644577 2.825481 2.730220 2.818039 2.723001 2.766938 2.765827 2.980780 2.979273 3.067726 4.947887 5.366523 57.409249 57.417347 57.390827 57.409587 57.408572 57.410887 57.406562 57.395414 57.369493 57.388660 57.392049 57.397742 57.383284 105.845643 105.842059 6.523840547449D+02 PT1638.900S 2018-02-14T11:23:21.000+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 31 32 33 O O C 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 -0.444764 -0.258026 -0.255328 -0.111597 -0.452342 -0.438902 -0.405486 -0.395337 0.497989 -0.451618 -0.385658 -0.368316 -0.405630 0.318308 -0.540454 0.222830 0.208770 0.219999 0.199980 0.217784 0.217624 0.197015 0.201666 0.194054 0.203165 0.341832 0.247854 0.233767 0.256678 0.244727 0.222126 0.222374 0.244917 0.00000 -9.90974 -9.90940 -9.90886 -9.90691 -9.90440 -9.90222 -9.89259 -9.88987 -9.88958 -9.88299 -0.96897 -0.91254 -0.78106 -0.74741 -0.70059 -0.68120 -0.66323 -0.65664 -0.62410 -0.56393 -0.55017 -0.53717 -0.51944 -0.49397 -0.48065 -0.44591 -0.43609 -0.42328 -0.41436 -0.40271 -0.39667 -0.38744 -0.38446 -0.37745 -0.36776 -0.35492 -0.34287 -0.33224 -0.32170 -0.31911 -0.30885 -0.29432 -0.28593 -0.28079 -0.27964 -0.27232 -0.26637 -0.25080 -0.23001 -0.20687 -0.19044 -0.04255 -0.02803 0.04185 0.05925 0.08301 0.08841 0.09357 0.09972 0.10443 0.11042 0.11964 0.13153 0.13570 0.13911 0.14278 0.15344 0.16172 0.16596 0.16720 0.17162 0.17913 0.18323 0.18703 0.19280 0.20211 0.20423 0.21203 0.22155 0.22575 0.22762 0.23008 0.23786 0.25847 0.26946 0.28469 0.29142 0.29524 0.29636 0.30333 0.31018 0.31438 0.32390 0.33509 0.33876 0.35186 0.35922 0.36747 0.37547 0.37907 0.38838 0.39547 0.40775 0.41599 0.42307 0.42469 0.43407 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0.79866 0.89163 0.09627 0.23773 0.20272 1.17437 0.81396 0.74859 0.56480 0.91694 0.80398 0.89224 0.09171 0.21974 0.16303 1.17435 0.81409 0.74853 0.55144 0.92543 0.81733 0.88411 0.07756 0.22101 0.14065 1.17431 0.81408 0.74421 0.54454 0.91791 0.82693 0.89210 0.05276 0.24512 0.16484 1.17448 0.81402 0.77573 0.32764 0.75750 0.84435 0.92452 -0.03419 0.13494 -0.03095 1.17435 0.81432 0.74824 0.68677 0.90078 0.92575 0.80857 0.19270 0.17131 0.11514 0.51367 0.27471 0.51694 0.30394 0.51389 0.26695 0.51499 0.29513 0.51285 0.26725 0.51136 0.28063 0.51339 0.29027 0.51469 0.28496 0.51348 0.29377 0.51492 0.28070 0.48562 0.17188 0.51577 0.23676 0.51674 0.25591 0.51157 0.23791 0.51582 0.24617 0.51181 0.26793 0.51177 0.26760 0.51299 0.24101 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 32 33 O O C 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 -0.451097 -0.265382 -0.231451 -0.079781 -0.446327 -0.427756 -0.400697 -0.393528 0.472756 -0.444320 -0.389358 -0.354502 -0.376806 0.311963 -0.537932 0.211621 0.179115 0.219151 0.189876 0.219897 0.208003 0.196338 0.200348 0.192748 0.204379 0.342500 0.247471 0.227354 0.250522 0.238008 0.220258 0.220634 0.245995 0.00000 4.98904838e-01 1.01502586e+00 5.91694189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2681 2.5799 1.5039 3.2444 -81.8034 -97.5906 -85.5182 -2.6910 8.1157 4.1093 6.5007 -9.2866 2.7859 -2.6910 8.1157 4.1093 66.0186 11.7947 -13.6277 22.6257 26.1005 34.6642 15.3675 -3.4851 -4.6016 6.4746 -4334.6603 -714.0360 -431.1168 109.4671 155.8677 -20.9395 -19.4241 -38.4430 -5.6818 -939.0268 -821.0927 -180.8793 17.1942 -12.9856 6.4680 0 -655.7537687 4.227E-9 2.812E-5 4.8330788,-6.9043304,2.0712517,-2.000696,6.0338258,3.0551293 C01 [X(C13H18O2)] 0.4989048 1.0150259 0.5916942 @ 0.000002857 -0.000108423 -0.000090282 0.000004082 -0.000024000 -0.000020698 -0.000018526 -0.000033218 -0.000005501 -0.000052107 0.000138733 0.000026341 0.000012793 0.000016381 0.000000244 -0.000015324 0.000010174 0.000022671 -0.000015675 0.000014367 -0.000021934 0.000005777 -0.000023598 0.000001309 -0.000000594 0.000023247 0.000044472 0.000083197 -0.000008283 -0.000019708 -0.000034133 -0.000014890 -0.000036812 -0.000079593 0.000005853 -0.000001558 0.000019333 -0.000014841 -0.000013203 0.000017186 0.000014841 0.000051396 0.000005816 0.000015474 0.000012751 0.000004995 -0.000003516 0.000006290 0.000018876 0.000004665 -0.000023299 -0.000001985 -0.000001179 0.000003051 0.000006838 -0.000004598 0.000010865 -0.000000083 0.000009668 -0.000004030 0.000010690 0.000002132 -0.000010639 0.000007731 -0.000000763 -0.000004316 0.000008073 -0.000009062 0.000009113 0.000002086 0.000009822 0.000003630 0.000001261 0.000004258 -0.000005703 0.000027845 -0.000001106 0.000049482 -0.000005727 -0.000002492 0.000004637 0.000016804 0.000007927 0.000014601 0.000010512 -0.000002293 -0.000005229 -0.000011917 0.000001416 0.000009374 -0.000012830 -0.000010413 0.000002610 -0.000010402 -0.000002132 0.000002606 -0.000007856 -0.000014150 -0.000012530 188.13789999999995 AuxInfo=1/0/N:15,7,8,5,6,10,11,12,13,9,14,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33OOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000254293 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,7,8,5,6,10,11,12,13,9,14,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33OOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26235.inp" -scrdir="/scratch/" chk=000254293-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 000254293 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 16 16 12 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 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 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 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 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| 0.000237 0.000073 0.066945 0.021140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.003884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.8751182886 186 432 186 56 56 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 33 33 33 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 0 0 188.13789999999995 AuxInfo=1/0/N:15,7,8,5,6,10,11,12,13,9,14,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33OOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.331459 0.000000 2.507198 5.785533 0.000000 1.470450 6.500264 1.560610 0.000000 3.857604 6.602505 1.554246 2.544638 0.000000 2.409662 8.006404 2.562533 1.535735 2.979691 0.000000 4.310342 8.099159 2.563223 2.975909 1.546513 2.551352 0.000000 3.801450 8.615098 3.002547 2.543918 2.553489 1.546531 1.547587 0.000000 2.981665 4.258840 1.527874 2.547864 2.577838 3.912950 3.939798 4.432471 0.000000 3.437227 3.687385 2.563012 3.522829 3.755785 4.827731 5.008845 5.551158 1.422452 0.000000 3.807822 3.764642 2.575254 3.262326 3.111961 4.679375 4.582559 5.001897 1.418139 2.428952 0.000000 4.499986 2.385407 3.866838 4.722499 4.935282 6.124700 6.299580 6.846889 2.471135 1.407928 2.817231 0.000000 4.795845 2.500204 3.880067 4.534582 4.465297 6.012373 5.968125 6.410572 2.473348 2.820257 1.413059 2.452017 0.000000 5.087860 1.404515 4.384942 5.139936 5.225408 6.632869 6.708389 7.216735 2.857477 2.443299 2.445056 1.416610 1.417557 0.000000 7.240804 1.464343 6.663472 7.287397 7.296911 8.805388 8.822303 9.296264 5.161370 4.894982 4.303732 3.725640 2.891655 2.452911 0.000000 2.706448 6.196565 1.110382 2.153306 2.170838 2.757089 2.775142 3.327282 2.149791 2.613061 3.455582 4.017903 4.620332 4.842216 7.240750 0.000000 2.126954 6.401477 2.178090 1.115830 2.786556 2.176709 3.358514 2.806460 2.788563 3.967775 2.985196 4.972803 4.227707 5.081684 6.981235 3.069588 0.000000 4.676447 6.450184 2.185050 3.505295 1.106589 3.987874 2.197612 3.518719 2.797336 3.750442 3.321651 4.825462 4.501705 5.139115 7.167898 2.517253 3.791954 0.000000 4.196271 6.520868 2.193245 2.819256 1.109485 3.385712 2.175457 2.825695 2.836021 4.193404 2.840005 5.192195 4.170340 5.184831 7.005566 3.093527 2.600989 1.776794 0.000000 2.626489 8.591248 3.512902 2.164566 3.982042 1.105712 3.519029 2.201780 4.706943 5.596363 5.340166 6.815800 6.609896 7.260050 9.330744 3.760294 2.496636 5.032590 4.208562 0.000000 2.605119 8.291119 2.818561 2.155502 3.388061 1.107978 2.837570 2.190547 4.199187 4.848578 5.217488 6.208133 6.507934 6.930839 9.233464 2.553778 3.081059 4.220255 4.064669 1.780261 0.000000 4.497533 8.406866 2.835792 3.390879 2.180606 2.831813 1.109525 2.180045 4.245022 5.058135 5.145362 6.410400 6.485087 7.028008 9.271728 2.591245 4.049146 2.513073 3.089890 3.847254 2.667777 0.000000 5.367144 8.751869 3.521503 3.978944 2.187042 3.513444 1.107187 2.192934 4.755656 5.874185 5.204732 7.096034 6.552260 7.390419 9.370677 3.790697 4.177377 2.534387 2.493360 4.366224 3.851632 1.780796 0.000000 4.155798 8.634311 3.428024 2.833233 2.839030 2.185024 2.181408 1.109796 4.654885 5.923323 4.911485 7.108475 6.287123 7.266549 9.152290 4.032110 2.639306 3.847623 2.659526 2.514968 3.103315 3.092653 2.499123 0.000000 4.590985 9.692062 4.001539 3.500310 3.514903 2.185598 2.193259 1.106686 5.478460 6.523184 6.103839 7.855851 7.513142 8.290901 10.397823 4.137939 3.818383 4.363996 3.837363 2.546010 2.512678 2.499516 2.542300 1.777820 0.000000 0.992935 5.403287 2.614522 2.014758 4.077353 3.276469 4.834901 4.534865 2.533424 2.787063 3.270349 3.663517 4.050463 4.215580 6.333655 2.899294 2.431739 4.762599 4.342323 3.562163 3.489842 5.052782 5.865347 4.804075 5.418777 0.000000 3.438113 4.551043 2.757220 3.687540 4.021721 4.763471 5.034887 5.585545 2.178251 1.096628 3.424961 2.166272 3.916858 3.433217 5.855277 2.347334 4.390687 3.996772 4.690562 5.559035 4.533518 4.850763 5.965579 6.143767 6.445363 2.958114 0.000000 4.081684 4.655186 2.790182 3.241166 2.893368 4.502511 4.263719 4.579404 2.180949 3.429588 1.096419 3.913525 2.162568 3.430198 4.947253 3.837795 2.669067 3.264596 2.253681 5.098394 5.225052 5.026743 4.742294 4.275112 5.677813 3.741704 4.340926 0.000000 5.184886 2.564330 4.750945 5.588307 5.869190 6.930566 7.168734 7.735045 3.468269 2.188957 3.911375 1.094288 3.435123 2.166246 4.025320 4.711417 5.936072 5.694558 6.217294 7.608140 6.886665 7.159163 7.989982 8.075682 8.701495 4.341110 2.515951 5.007564 0.000000 5.614656 2.790556 4.745985 5.279583 5.132055 6.725045 6.617107 7.009898 3.455045 3.914385 2.171515 3.450974 1.094268 2.192424 2.588128 5.582751 4.779015 5.179452 4.630633 7.250319 7.332850 7.248346 7.089048 6.729961 8.115163 4.896807 5.011003 2.474309 4.346470 0.000000 6.970498 2.134235 6.658955 7.057859 7.330025 8.579265 8.813513 9.114486 5.218196 5.129322 4.232728 4.098436 2.880519 2.779884 1.107651 7.338128 6.626065 7.360196 6.936184 8.989751 9.097747 9.349111 9.381185 8.877871 10.216801 6.073511 6.130932 4.742540 4.525766 2.382704 0.000000 7.578372 2.133841 6.658148 7.411062 7.061072 8.883990 8.602294 9.192779 5.207777 5.121509 4.226081 4.092888 2.876760 2.776053 1.107653 7.288446 7.059545 6.831601 6.697776 9.476797 9.354933 9.096662 9.033634 9.003360 10.292857 6.739903 6.120969 4.736527 4.521257 2.383294 1.809567 0.000000 8.150835 2.048223 7.660341 8.292546 8.335947 9.816794 9.862928 10.353756 6.141478 5.718581 5.370094 4.433394 3.964203 3.329494 1.099877 8.169731 8.023857 8.164480 8.082761 10.333710 10.200055 10.268397 10.421686 10.235019 11.451748 7.211990 6.599218 6.043924 4.492526 3.682026 1.804319 1.804497 0.000000 C13H18O2 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 0 0 188.13789999999995 AuxInfo=1/0/N:15,7,8,5,6,10,11,12,13,9,14,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:33OOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s11;s2s12s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5121631 0.2689088 0.2552220 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= 8001 NPrTT= 40272 LenC2= 7296 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.34D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.477073077964 -655.557052923283 -0.079979845319 -655.739554678033 -0.182501754750 -655.745570144358 -0.006015466325 -655.752768710140 -0.007198565782 -655.753730239165 -0.000961529025 -655.753773425925 -0.000043186760 -655.753777687999 -0.000004262074 -655.753739454939 0.000038233060 -655.753739268193 0.000000186746 -655.753739688158 -0.000000419965 -655.753739735282 -0.000000047124 -655.753739740298 -0.000000005016 -655.753739740500 -0.000000000202 -655.753739740554 -0.000000000054 -655.753739740556 -0.000000000002 -655.753739741 16 6.523841715519e+02 -3.497125184812e+03 1.204112155230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.95D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.03D+02 2.30D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 4.34D-01 6.58D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.88D-04 1.63D-03. 51 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.39D-08 1.02D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 5.67D-13 6.98D-08. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 4.21D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.322 2.242 117.236 -4.167 14.546 114.355 318.237 6.593 208.230 -6.316 53.261 216.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1857.600S 2018-02-14T11:31:17.000+01:00 -18.79365 -18.74311 -9.96571 -9.95295 -9.93937 -9.90975 -9.90940 -9.90886 -9.90691 -9.90440 -9.90221 -9.89258 -9.88986 -9.88957 -9.88300 -0.96897 -0.91254 -0.78106 -0.74740 -0.70059 -0.68120 -0.66323 -0.65664 -0.62410 -0.56394 -0.55017 -0.53717 -0.51944 -0.49398 -0.48065 -0.44591 -0.43608 -0.42328 -0.41436 -0.40271 -0.39668 -0.38744 -0.38446 -0.37745 -0.36776 -0.35492 -0.34288 -0.33224 -0.32170 -0.31911 -0.30885 -0.29432 -0.28593 -0.28079 -0.27964 -0.27233 -0.26637 -0.25080 -0.23001 -0.20687 -0.19044 -0.04255 -0.02802 0.04184 0.05926 0.08300 0.08841 0.09357 0.09972 0.10443 0.11041 0.11963 0.13152 0.13569 0.13912 0.14278 0.15344 0.16172 0.16596 0.16720 0.17162 0.17912 0.18323 0.18702 0.19280 0.20211 0.20423 0.21203 0.22154 0.22575 0.22761 0.23006 0.23787 0.25846 0.26947 0.28469 0.29142 0.29523 0.29635 0.30334 0.31018 0.31437 0.32390 0.33509 0.33874 0.35186 0.35920 0.36746 0.37546 0.37906 0.38835 0.39548 0.40773 0.41599 0.42307 0.42468 0.43402 0.44526 0.44898 0.45004 0.46811 0.48092 0.48497 0.50719 0.51389 0.52618 0.54047 0.56919 0.57598 0.60874 0.61789 0.62933 0.65348 0.69264 0.69770 0.71404 0.77125 0.78134 0.78413 0.79483 0.82889 0.84139 0.85474 0.87644 0.89970 0.92672 0.93504 0.94880 0.96148 0.98056 0.99401 1.01653 1.04048 1.04477 1.05024 1.05492 1.08207 1.09320 1.11463 1.12009 1.12795 1.14354 1.16277 1.17864 1.18983 1.20687 1.23356 1.25049 1.29582 1.36305 1.39849 1.42562 1.46997 1.50035 1.76942 1.78809 22.31457 22.48903 22.51012 22.55200 22.57664 22.58945 22.61758 22.65463 22.67497 22.68274 22.71163 22.73227 22.78716 41.55532 41.55893 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 32 33 O O C 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 -0.451107 -0.265338 -0.230934 -0.079947 -0.446472 -0.427800 -0.400917 -0.393307 0.472965 -0.444316 -0.389568 -0.354515 -0.376850 0.311835 -0.537963 0.211520 0.179124 0.219152 0.189867 0.219913 0.207998 0.196359 0.200398 0.192695 0.204346 0.342504 0.247489 0.227369 0.250530 0.238042 0.220275 0.220651 0.246003 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 15 O O C C C C C C C C C C C C C -0.108604 -0.265338 -0.019414 0.099177 -0.037452 0.000110 -0.004160 0.003735 0.472965 -0.196827 -0.162199 -0.103985 -0.138809 0.311835 0.148965 0.00000 5.03295715e-01 -1.11177884e+00 -3.73991717e-01 2.06321542e+02 2.24199774e+00 1.17235707e+02 -4.16671673e+00 1.45461778e+01 1.14354743e+02 -6.8008 0.0001 0.0001 0.0006 8.1782 17.4190 28.9226 50.2430 71.9061 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 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|A|A|A|A|A|A 28.2712 50.2351 71.8836 105.0232 144.8128 174.1350 192.2335 229.8402 249.2501 263.4858 317.3864 334.3170 378.8981 394.4764 403.1136 413.8772 425.7694 442.8296 485.7723 527.0748 542.4249 561.3737 631.4456 731.3990 738.4477 776.0195 810.4688 815.9482 835.0380 842.4671 870.1947 890.5575 931.9258 947.1808 948.6079 966.6608 988.5255 1002.6113 1021.7252 1038.2147 1054.0645 1094.7834 1099.2036 1107.7542 1111.9977 1127.3574 1155.8830 1179.4330 1190.8281 1204.6338 1227.0569 1231.2805 1234.7012 1259.1638 1282.7657 1285.0312 1307.6861 1315.4972 1326.2995 1338.1073 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