Gaussian 09 GINC-KIMIK2025 CBGUSER 000295192 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 281.6732999999998 0 1 AuxInfo=1/0/N:16,13,12,11,17,18,14,15,9,10,7,19,8,6,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClSO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s6;s9;s7;s10s11;s7;s8;s8;s10;s14;s15;s1s17s18;s5;s9;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27612.inp" -scrdir="/scratch/" chk=000295192.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 000295192 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 35 32 16 16 14 12 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 2 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 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 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 4 5 8 6 20 7 9 11 13 14 15 10 21 12 16 12 22 23 24 25 26 17 27 18 28 29 30 31 19 32 19 33 1.7232 1.4491 1.4425 1.7194 1.7301 1.423 1.0286 1.4213 1.4045 1.3989 1.4949 1.4001 1.3988 1.4009 1.0952 1.4024 1.4945 1.3961 1.0906 1.0864 1.0992 1.0992 1.0987 1.3969 1.0981 1.398 1.0969 1.0984 1.1004 1.0984 1.3981 1.0902 1.3972 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 5 5 7 6 6 11 2 2 14 6 6 10 9 9 12 7 7 12 10 10 11 7 7 7 24 24 25 8 8 17 8 8 18 10 10 10 29 29 30 14 14 19 15 15 19 1 1 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 5 8 5 8 8 6 20 20 7 9 9 11 13 13 14 15 15 10 21 21 12 16 16 12 22 22 11 23 23 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 120.9325 102.8203 109.147 109.9267 109.0915 103.4316 125.8253 118.5857 115.4835 119.4269 120.3745 120.1947 118.4178 121.6279 119.9542 119.2134 120.4171 120.3671 120.249 120.7174 118.9446 119.7667 120.307 119.9233 121.4642 119.378 119.1575 119.8892 120.2072 119.9006 111.5212 111.5713 112.146 108.1868 106.528 106.5975 120.2398 120.1211 119.6375 120.1752 120.4756 119.3489 112.8199 110.8609 111.6104 106.7377 107.312 107.1956 118.4663 120.779 120.7545 118.5265 120.6947 120.7788 118.8675 118.909 122.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 2 2 20 20 5 5 9 9 5 5 7 7 6 6 13 13 6 6 6 11 11 11 2 2 15 15 2 2 14 14 6 6 21 21 9 9 16 16 9 9 9 12 12 12 7 7 22 22 8 8 27 27 8 8 28 28 14 14 32 32 15 15 33 33 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 6 20 6 20 14 15 14 15 14 15 7 9 7 9 11 13 11 13 10 21 10 21 12 22 12 22 24 25 26 24 25 26 17 27 17 27 18 28 18 28 12 16 12 16 11 23 11 23 29 30 31 29 30 31 10 23 10 23 19 32 19 32 19 33 19 33 1 18 1 18 1 17 1 17 -173.2902 2.7947 -43.2564 132.8285 73.1201 -110.795 -9.0943 170.348 -143.1989 36.2433 99.8356 -80.7222 -157.2874 21.9934 26.5208 -154.1984 178.1666 -1.7748 -1.1155 178.943 -177.8523 5.6139 1.423 -175.1108 -0.0846 -179.8981 179.8579 0.0444 -64.6421 56.4674 175.9743 115.4173 -123.4733 -3.9663 179.8357 0.2921 0.3932 -179.1504 -179.8938 -0.0799 -0.458 179.3559 -0.5176 -179.8913 176.0771 -3.2965 -0.6785 179.9542 178.6977 -0.6696 -5.2916 114.3591 -126.2179 175.3357 -65.0136 54.4094 0.9841 -179.6466 -179.2019 0.1673 -0.0663 -179.9123 179.4795 -0.3666 0.1936 -179.8459 -179.6224 0.3381 179.881 -0.2008 -0.2729 179.6453 -179.9445 0.1373 0.095 -179.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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= 11325 NPrTT= 56384 LenC2= 9983 LenP2D= 31522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.86D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00456 0.00525 0.00846 0.01036 0.01323 0.01542 0.01633 0.01732 0.01809 0.01959 0.02082 0.02103 0.02109 0.02119 0.02121 0.02123 0.02128 0.02140 0.02150 0.02182 0.02269 0.02545 0.02768 0.06542 0.06726 0.07088 0.07194 0.07389 0.09320 0.10506 0.11560 0.12229 0.14324 0.14870 0.15514 0.15601 0.15881 0.15925 0.15997 0.16003 0.16018 0.16030 0.16067 0.16158 0.16246 0.16532 0.17565 0.19823 0.21141 0.22005 0.22324 0.22831 0.23470 0.23564 0.24342 0.24987 0.25013 0.25129 0.26964 0.28309 0.30419 0.32896 0.33257 0.33265 0.33774 0.33837 0.33891 0.33944 0.33956 0.34041 0.34170 0.34648 0.34775 0.34778 0.34846 0.35349 0.38717 0.40371 0.41131 0.41982 0.42055 0.42975 0.43878 0.44369 0.45617 0.45779 0.45889 0.46036 0.47125 0.48598 0.52342 0.95935 RFO step: Lambda=-9.54252971D-09. 1 2 0.00106334 0.00000069 0.00000063 0.00000002 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 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 3.43464 3.07305 3.06504 3.70414 3.58434 2.68906 1.95849 2.70916 2.68834 2.67176 2.86971 2.65628 2.65571 2.66833 2.06925 2.68437 2.87005 2.67018 2.07239 2.07238 2.09363 2.09345 2.08339 2.66966 2.06929 2.67093 2.06770 2.08529 2.09230 2.08714 2.66675 2.06617 2.66502 2.06592 2.15589 1.81777 1.87535 1.84734 1.86209 1.89369 2.02086 1.78768 2.00869 2.12908 2.04667 2.10703 2.04881 2.12012 2.11418 2.05769 2.06780 2.15766 2.11528 2.06064 2.10720 2.05971 2.11008 2.11282 2.12350 2.07487 2.08465 2.11146 2.08526 2.08645 1.95873 1.95226 1.93081 1.87606 1.86844 1.87321 2.06193 2.10239 2.11827 2.06079 2.10652 2.11567 1.94571 1.93606 1.94640 1.87257 1.88841 1.87132 2.07334 2.10635 2.10347 2.07441 2.10454 2.10422 2.07172 2.07330 2.13813 2.87788 0.67765 -1.10888 2.97408 0.88412 -1.31611 -0.30628 2.82649 -2.65054 0.48222 1.64935 -1.50107 -1.91795 1.25416 0.16504 -2.94603 -3.08454 0.04427 0.02549 -3.12888 3.11299 -0.01660 0.00152 -3.12807 -0.03717 3.12419 3.11716 -0.00466 -1.10516 1.00515 3.09246 2.02317 -2.14970 -0.06239 3.13731 0.03219 0.00503 -3.10009 3.13905 -0.02427 -0.01191 3.10795 -0.01745 -3.12288 3.11182 0.00639 0.00606 -3.13070 3.11143 -0.02533 -0.47875 1.60696 -2.59165 2.70011 -1.49737 0.58721 0.02203 -3.12440 -3.13944 -0.00269 0.00804 -3.12595 3.11281 -0.02118 0.00548 -3.14050 -3.11426 0.02294 3.13672 -0.01445 -0.01247 3.11955 3.13952 0.00751 0.00232 -3.12969 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00015 0.00025 0.00014 0.00024 0.00017 0.00027 0.00022 0.00020 0.00019 0.00018 0.00016 0.00014 -0.00026 -0.00016 -0.00036 -0.00026 0.00005 0.00002 -0.00006 -0.00009 -0.00004 -0.00003 0.00006 0.00007 0.00003 0.00000 0.00005 0.00003 -0.00012 -0.00011 -0.00012 -0.00015 -0.00014 -0.00015 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00008 -0.00004 -0.00009 -0.00001 0.00001 0.00005 0.00007 -0.00069 -0.00072 -0.00066 -0.00075 -0.00078 -0.00072 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00029 0.00004 0.00009 0.00000 0.00003 -0.00008 -0.00004 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00007 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00007 -0.00004 -0.00005 0.00001 -0.00005 -0.00013 0.00005 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00010 0.00011 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00011 0.00020 0.00018 0.00026 0.00014 0.00023 0.00006 0.00012 0.00002 0.00008 0.00009 0.00016 0.00080 0.00082 0.00074 0.00076 -0.00018 -0.00018 -0.00021 -0.00021 0.00012 0.00012 0.00014 0.00014 0.00010 0.00003 0.00010 0.00003 0.00013 0.00012 0.00013 0.00012 0.00012 0.00012 0.00014 0.00008 0.00007 0.00001 -0.00019 -0.00008 -0.00012 -0.00001 0.00004 -0.00008 0.00004 -0.00007 -0.00015 -0.00002 -0.00004 0.00009 -0.00179 -0.00180 -0.00176 -0.00191 -0.00191 -0.00188 0.00008 -0.00005 0.00015 0.00002 0.00002 -0.00006 0.00008 0.00000 0.00007 0.00008 -0.00004 -0.00003 -0.00005 -0.00006 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00010 -0.00005 0.00001 -0.00045 0.00015 0.00007 -0.00001 0.00004 -0.00008 -0.00005 0.00000 -0.00001 -0.00001 0.00008 0.00000 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00005 -0.00007 -0.00007 -0.00003 0.00013 -0.00010 0.00000 -0.00010 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00013 0.00014 0.00000 0.00002 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00005 0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00026 0.00045 0.00032 0.00050 0.00031 0.00049 0.00028 0.00032 0.00021 0.00026 0.00025 0.00030 0.00053 0.00066 0.00038 0.00051 -0.00013 -0.00016 -0.00026 -0.00029 0.00007 0.00008 0.00020 0.00021 0.00012 0.00003 0.00015 0.00006 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00011 0.00004 0.00006 -0.00001 -0.00017 -0.00006 -0.00012 -0.00001 0.00001 -0.00016 0.00000 -0.00017 -0.00016 0.00000 0.00001 0.00017 -0.00249 -0.00251 -0.00242 -0.00266 -0.00269 -0.00260 0.00009 -0.00007 0.00018 0.00003 0.00003 -0.00006 0.00011 0.00001 0.00008 0.00008 -0.00003 -0.00004 -0.00006 -0.00006 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 3.43454 3.07300 3.06505 3.70370 3.58450 2.68913 1.95849 2.70920 2.68826 2.67171 2.86971 2.65627 2.65570 2.66841 2.06925 2.68430 2.87005 2.67023 2.07239 2.07238 2.09363 2.09345 2.08339 2.66966 2.06929 2.67092 2.06770 2.08531 2.09228 2.08714 2.66676 2.06618 2.66504 2.06593 2.15600 1.81772 1.87528 1.84726 1.86206 1.89383 2.02075 1.78768 2.00860 2.12908 2.04666 2.10703 2.04882 2.12010 2.11420 2.05768 2.06779 2.15768 2.11528 2.06068 2.10716 2.05971 2.10994 2.11296 2.12350 2.07490 2.08462 2.11146 2.08531 2.08641 1.95872 1.95228 1.93082 1.87606 1.86844 1.87319 2.06191 2.10239 2.11829 2.06077 2.10655 2.11566 1.94566 1.93612 1.94644 1.87255 1.88837 1.87133 2.07336 2.10634 2.10346 2.07444 2.10453 2.10421 2.07174 2.07331 2.13810 2.87814 0.67810 -1.10856 2.97458 0.88443 -1.31561 -0.30600 2.82681 -2.65033 0.48248 1.64960 -1.50077 -1.91742 1.25483 0.16542 -2.94552 -3.08467 0.04411 0.02523 -3.12918 3.11307 -0.01651 0.00172 -3.12786 -0.03705 3.12422 3.11731 -0.00460 -1.10516 1.00516 3.09247 2.02315 -2.14972 -0.06242 3.13742 0.03222 0.00510 -3.10010 3.13888 -0.02433 -0.01204 3.10794 -0.01744 -3.12304 3.11182 0.00622 0.00590 -3.13070 3.11144 -0.02516 -0.48124 1.60445 -2.59407 2.69745 -1.50005 0.58461 0.02212 -3.12447 -3.13926 -0.00266 0.00807 -3.12601 3.11292 -0.02116 0.00557 -3.14042 -3.11429 0.02291 3.13666 -0.01451 -0.01243 3.11958 3.13952 0.00752 0.00232 -3.12969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.005934 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.068359e-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 R32 R33 R34 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 4 5 8 6 20 7 9 11 13 14 15 10 21 12 16 12 22 23 24 25 26 17 27 18 28 29 30 31 19 32 19 33 1.8175 1.6262 1.6219 1.9601 1.8968 1.423 1.0364 1.4336 1.4226 1.4138 1.5186 1.4056 1.4053 1.412 1.095 1.4205 1.5188 1.413 1.0967 1.0967 1.1079 1.1078 1.1025 1.4127 1.095 1.4134 1.0942 1.1035 1.1072 1.1045 1.4112 1.0934 1.4103 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 6 5 5 7 6 6 11 2 2 14 6 6 10 9 9 12 7 7 12 10 10 11 7 7 7 24 24 25 8 8 17 8 8 18 10 10 10 29 29 30 14 14 19 15 15 19 1 1 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 5 8 5 8 8 6 20 20 7 9 9 11 13 13 14 15 15 10 21 21 12 16 16 12 22 22 11 23 23 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 123.5234 104.1504 107.4496 105.8447 106.69 108.5005 115.7866 102.4266 115.0897 121.9872 117.2657 120.7238 117.3884 121.4741 121.1333 117.8969 118.4763 123.6247 121.1968 118.0661 120.7335 118.0125 120.8985 121.0559 121.6673 118.8815 119.4416 120.9779 119.4766 119.5449 112.2272 111.856 110.6272 107.49 107.0538 107.3268 118.1398 120.4583 121.368 118.0747 120.6946 121.2187 111.4813 110.9282 111.5203 107.2904 108.198 107.2185 118.7935 120.6849 120.5202 118.8551 120.5814 120.563 118.7008 118.7911 122.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 5 5 2 2 20 20 5 5 9 9 5 5 7 7 6 6 13 13 6 6 6 11 11 11 2 2 15 15 2 2 14 14 6 6 21 21 9 9 16 16 9 9 9 12 12 12 7 7 22 22 8 8 27 27 8 8 28 28 14 14 32 32 15 15 33 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 6 20 6 20 14 15 14 15 14 15 7 9 7 9 11 13 11 13 10 21 10 21 12 22 12 22 24 25 26 24 25 26 17 27 17 27 18 28 18 28 12 16 12 16 11 23 11 23 29 30 31 29 30 31 10 23 10 23 19 32 19 32 19 33 19 33 1 18 1 18 1 17 1 164.8904 38.8266 -63.5339 170.4022 50.6565 -75.4074 -17.5483 161.9458 -151.865 27.6292 94.5009 -86.005 -109.8906 71.8583 9.4562 -168.795 -176.731 2.5367 1.4607 -179.2717 178.3613 -0.9509 0.0869 -179.2254 -2.1296 179.0031 178.6001 -0.2672 -63.321 57.5909 177.1849 115.9193 -123.1688 -3.5748 179.7543 1.8441 0.2884 -177.6219 179.8543 -1.3908 -0.6827 178.0723 -1.0 -178.9281 178.294 0.3659 0.3469 -179.3759 178.2716 -1.4512 -27.4303 92.072 -148.4907 154.7049 -85.7928 33.6445 1.2622 -179.0151 -179.8768 -0.1541 0.4607 -179.1037 178.3509 -1.2134 0.3143 -179.9373 -178.4338 1.3146 179.7206 -0.8278 -0.7144 178.7373 179.8814 0.4303 0.1329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.6732999999998 AuxInfo=1/0/N:16,13,12,11,17,18,14,15,9,10,7,19,8,6,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClSO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s6;s9;s7;s10s11;s7;s8;s8;s10;s14;s15;s1s17s18;s5;s9;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.221707 0.000000 6.825462 1.449052 0.000000 6.837585 1.442507 2.515847 0.000000 6.833376 1.719441 2.482328 2.593832 0.000000 7.076102 2.801007 3.850297 3.187004 1.422994 0.000000 7.574756 4.054985 4.914397 4.599658 2.456115 1.421332 0.000000 4.491634 1.730150 2.595722 2.589760 2.707755 3.429724 4.471407 0.000000 7.208034 3.183757 4.484290 2.946297 2.453336 1.404534 2.449684 3.729833 0.000000 7.785343 4.565484 5.878757 4.242985 3.734766 2.432601 2.825306 4.900190 1.400879 0.000000 8.121044 5.194304 6.200651 5.498782 3.723048 2.422734 1.398919 5.472525 2.793621 2.422206 0.000000 8.217467 5.410617 6.613470 5.367719 4.227286 2.804680 2.438234 5.658075 2.424821 1.402364 1.396120 0.000000 7.900035 4.560646 5.037422 5.432549 2.904826 2.546210 1.494863 4.956666 3.829006 4.319990 2.505970 3.800060 0.000000 3.984632 2.705207 2.899748 3.787352 3.591756 4.492240 5.317849 1.400075 5.022339 6.168791 6.403399 6.775602 5.463703 0.000000 3.985942 2.720377 3.882478 3.021563 3.413824 3.594959 4.585175 1.398758 3.476275 4.361283 5.272120 5.182453 5.362448 2.428332 0.000000 8.312737 5.453250 6.829378 4.784057 4.964650 3.802920 4.319698 5.723876 2.511769 1.494495 3.789952 2.508208 5.814265 7.063341 4.959160 0.000000 2.692618 4.009014 4.291975 4.946209 4.774528 5.456429 6.130735 2.425161 5.895517 6.867502 7.064371 7.394664 6.267141 1.396886 2.810714 7.677416 0.000000 2.692485 4.019746 5.014328 4.383642 4.641057 4.738826 5.501495 2.424226 4.638280 5.289301 6.048495 5.955933 6.177661 2.809282 1.398031 5.783184 2.447441 0.000000 1.723201 4.498518 5.150473 5.158924 5.179870 5.533107 6.187306 2.768436 5.709424 6.466122 6.884039 7.010689 6.568443 2.401576 2.402582 7.099087 1.398061 1.397214 0.000000 7.394880 2.388900 2.584484 3.409920 1.028566 2.083826 2.628881 3.399571 3.315227 4.493533 4.006262 4.766282 2.543798 3.980429 4.282068 5.806335 5.186068 5.422760 5.777449 0.000000 7.195310 2.824396 4.167178 2.138067 2.700768 2.177994 3.446248 3.508185 1.095199 2.155680 3.887063 3.410309 4.719678 4.885896 3.263282 2.706273 5.817752 4.530109 5.644797 3.650410 0.000000 8.706477 6.153381 7.067016 6.551832 4.606172 3.414020 2.154802 6.366988 3.884130 3.405635 1.090573 2.149914 2.702412 7.178596 6.183598 4.656619 7.759248 6.840609 7.584861 4.725756 4.977268 0.000000 8.857877 6.466344 7.692384 6.348142 5.313574 3.891055 3.416990 6.639154 3.411278 2.163319 2.154436 1.086399 4.660003 7.751053 6.039667 2.717975 8.277612 6.687533 7.779513 5.835604 4.307547 2.469051 0.000000 8.672472 4.626633 4.868845 5.486513 2.969586 2.904828 2.156002 5.345997 4.211604 4.834487 3.212603 4.432228 1.099177 5.833484 5.943216 6.301252 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5.916088 6.496252 5.245090 2.430573 2.431136 7.653743 1.411182 1.410270 0.000000 7.310198 2.406364 2.772055 3.670032 1.036390 2.085599 2.642396 3.331495 3.336121 4.540506 4.034210 4.796494 2.557658 3.762461 4.273608 5.873086 4.967111 5.360670 5.622008 0.000000 8.230238 3.268177 4.633953 2.662393 2.606921 2.165332 3.458894 4.323865 1.095001 2.184751 3.905499 3.432410 4.739933 5.597249 4.267541 2.775247 6.625322 5.547541 6.575388 3.624775 0.000000 7.158116 5.949079 7.109037 6.513192 4.655519 3.429645 2.167803 5.597958 3.907765 3.452702 1.096661 2.173150 2.749735 6.153489 5.346162 4.731332 6.439962 5.666702 6.190774 4.761138 5.002098 0.000000 8.157440 6.449031 7.899419 6.384715 5.333975 3.912984 3.452889 6.338063 3.424517 2.180274 2.174264 1.096654 4.727942 7.306768 5.708837 2.765552 7.679919 6.175299 7.145268 5.876925 4.346507 2.492815 0.000000 7.484247 4.527963 4.944168 5.744580 3.015443 2.938782 2.192357 4.717764 4.278101 4.939345 3.274639 4.511990 1.107903 4.832358 5.379614 6.430621 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5.545141 4.348837 0.000000 8.995757 5.443852 6.952353 4.464501 4.999647 4.111980 4.924006 5.993572 2.706579 2.179858 4.622906 3.441988 6.417764 7.355146 5.359680 1.103489 8.087561 6.328510 7.617431 5.981451 2.518378 5.573386 3.776331 6.912787 6.769543 7.008114 7.971671 4.361055 0.000000 9.995231 6.410360 7.832889 5.724999 5.429372 4.370160 4.900518 7.041557 3.097465 2.175741 4.332220 3.061469 6.394025 8.306409 6.536873 1.107200 9.053626 7.462528 8.654121 6.292030 3.235167 5.150728 3.154200 6.755029 7.011641 6.850688 8.845100 5.667298 1.780405 0.000000 8.902188 6.484882 8.056152 5.783964 5.822907 4.612952 4.922424 6.648319 3.415220 2.181092 4.129806 2.740974 6.413510 7.908071 5.829164 1.104469 8.413386 6.497839 7.765756 6.679113 3.758025 4.831519 2.552107 7.038544 6.896665 6.734867 8.632250 4.936187 1.788514 1.780370 0.000000 2.913301 5.023951 5.078751 6.168965 5.951515 6.271594 6.077810 3.418644 7.237466 7.956666 6.935272 7.805140 5.441627 2.183518 3.944281 9.172655 1.093371 3.458809 2.180376 5.626658 7.629154 7.135366 8.576494 6.058004 4.364477 5.724296 2.540768 5.037887 9.158454 10.074199 9.449577 0.000000 2.915252 5.031451 6.226920 5.121634 5.850875 5.378967 5.355527 3.417526 5.517604 5.631675 5.487225 5.610448 5.795999 3.943077 2.182912 6.345959 3.459181 1.093238 2.179899 6.225911 5.922531 5.859541 6.064110 6.804294 5.232302 6.046275 5.037439 2.536808 6.261637 7.427494 6.242095 4.353520 0.000000 0.3908829 0.2074207 0.1720454 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= 228 228 228 228 228 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 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 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 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 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 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= 11325 NPrTT= 56384 LenC2= 9973 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.00D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1603.18861866537 -1603.17068573072 0.017932934654 -1603.59870261453 -0.428016883808 -1603.65842944920 -0.059726834675 -1603.82433107340 -0.165901624193 -1603.83199254690 -0.007661473507 -1603.83449987271 -0.002507325809 -1603.83509620608 -0.000596333367 -1603.83514301266 -0.000046806578 -1603.83514423824 -0.000001225583 -1603.83517955060 -0.000035312361 -1603.83518004552 -0.000000494916 -1603.83517985714 0.000000188381 -1603.83518018393 -0.000000326797 -1603.83518019090 -0.000000006964 -1603.83518019141 -0.000000000516 -1603.83518019160 -0.000000000190 -1603.83518019161 -0.000000000002 -1603.83518019158 0.000000000031 -1603.83518019 19 1.599816064521e+03 -7.146267085075e+03 2.257016293656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06636505e-01 -1.56530108e+00 -5.74335919e-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 17 16 8 8 7 6 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 0.029563409 -0.031164299 0.010058674 0.001234385 -0.103684569 -0.055619844 0.084182970 0.129198104 -0.093816005 -0.098729476 0.043792164 0.153767738 -0.033261245 -0.022892679 -0.034983638 0.006575637 0.003580106 -0.000389817 0.002818093 0.001505473 -0.001165441 0.038258271 -0.039600674 0.013615974 -0.003246627 0.001843117 0.007773111 0.000186437 -0.001472054 0.004367757 -0.004573899 -0.004061117 -0.002151408 -0.002967432 -0.003751010 -0.000106149 0.004776918 0.000365972 -0.007374853 0.005083676 0.011757070 -0.012788402 -0.014815393 -0.002274526 0.008980977 -0.005238798 0.000831988 0.010969165 0.001742254 0.003462799 -0.002915126 -0.005005803 -0.000892439 0.002391918 -0.013269038 0.013844954 -0.004799529 0.008482876 0.004656719 0.007785595 -0.000398629 -0.000539569 -0.002011999 -0.000077643 -0.001778807 -0.003918015 -0.004421100 -0.004649251 0.001949007 0.000065238 0.005876874 -0.004134696 0.005913169 0.001666426 -0.000880679 -0.002357440 -0.002110003 -0.000172523 -0.001841713 -0.000555789 0.001543896 0.002086107 0.000827674 -0.000273803 0.002295695 0.002717752 0.001359636 -0.004474450 -0.000208239 0.000711452 -0.000239884 -0.004860869 0.001634436 0.001892778 -0.000093952 -0.000539997 -0.000239346 -0.001337348 0.001132590 0.153767738 0.030432688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1603.91087661077 -1603.91088254994 -0.000005939176 -1603.91088245431 0.000000095638 -1603.91088255833 -0.000000104029 -1603.91088255962 -0.000000001289 -1603.91088255992 -0.000000000301 -1603.91088255994 -0.000000000020 -1603.91088255998 -0.000000000037 -1603.91088256000 -0.000000000020 -1603.91088256 9 1.597850305073e+03 -7.067907098202e+03 2.219456841371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97469 1.01029 1.09059 0.92819 1.79419 1.79026 1.80294 0.22802 0.22830 0.22743 0.81401 0.76427 0.92427 0.79579 0.72092 0.96685 0.74108 1.22730 0.97867 1.00433 1.14343 0.60446 1.79638 1.79706 1.79665 0.20953 0.20908 0.20882 0.68909 0.70059 0.69778 0.44969 0.42828 0.36344 1.13287 0.85888 0.98143 1.01447 1.12893 1.01601 1.11327 0.44655 0.38244 0.45396 1.13287 0.85889 0.98132 1.01676 1.15847 1.22762 0.87430 0.45353 0.49881 0.30872 1.15977 0.83038 0.86068 0.91007 0.93350 1.07453 0.91207 0.34572 0.30922 0.19530 1.17438 0.81394 0.75719 0.40151 0.83192 0.83369 0.91007 0.13070 -0.11439 0.07372 1.17440 0.81395 0.75447 0.40323 0.82523 0.88916 0.86188 0.06887 -0.12912 -0.00665 1.17446 0.81390 0.74831 0.58669 0.84380 0.83136 0.89112 0.07072 0.02984 0.10741 1.17438 0.81393 0.75280 0.57295 0.80488 0.93140 0.87844 0.15479 0.18878 0.21605 1.17443 0.81404 0.75815 0.39176 0.81131 0.89917 0.86085 0.08539 -0.20118 -0.05174 1.17440 0.81404 0.75347 0.54192 0.82343 0.90662 0.88161 0.17191 0.14294 0.17777 1.17440 0.81405 0.75275 0.55633 0.82434 0.91380 0.86879 0.20701 0.15280 0.12822 1.17418 0.81430 0.71977 0.74828 0.90693 0.93682 0.88996 0.19245 0.28936 0.17632 1.17439 0.81406 0.75548 0.54848 0.85487 0.90573 0.85164 0.01877 0.14275 0.18753 1.17440 0.81404 0.75880 0.53768 0.89857 0.85936 0.85036 0.16725 -0.03019 0.15846 1.17419 0.81433 0.72338 0.73237 0.90951 0.93530 0.88821 0.20637 0.24458 0.17697 1.17439 0.81410 0.75553 0.52070 0.90081 0.86169 0.85049 0.18453 -0.01503 0.13719 1.17439 0.81409 0.75570 0.52523 0.85498 0.90198 0.85619 0.00035 0.15403 0.15411 1.17453 0.81399 0.75553 0.63600 0.83407 0.80646 0.88608 0.05050 0.03141 0.11367 0.49432 0.20550 0.50881 0.20106 0.51607 0.25210 0.51559 0.25046 0.50724 0.25447 0.50747 0.25483 0.51036 0.24704 0.50538 0.19913 0.50560 0.20374 0.50954 0.25531 0.50643 0.25365 0.50969 0.26845 0.50941 0.22081 0.50932 0.22172 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 Cl S O O N C 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 -0.028871 0.954328 -0.528828 -0.511297 -0.531236 0.187258 0.344598 -0.097614 -0.488412 0.457831 -0.388108 -0.392490 -0.848365 -0.253697 -0.188742 -0.805200 -0.184380 -0.191042 -0.102239 0.300177 0.290138 0.231831 0.233950 0.238290 0.237707 0.242602 0.295487 0.290657 0.235157 0.239918 0.221862 0.269772 0.268958 0.00000 -1.38727623e-01 -2.17479800e+00 -7.95982989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3526 -5.5278 -2.0232 5.8970 -121.4037 -145.1277 -119.2254 5.4802 -6.4296 -5.1085 7.1819 -16.5421 9.3602 5.4802 -6.4296 -5.1085 -108.3520 -76.4075 -31.9553 -61.6769 1.8060 -1.3306 -33.8502 -12.4800 -9.4198 -1.2184 -5150.7949 -2616.7512 -1191.1784 325.8081 -254.6683 211.6542 45.2713 -54.5837 -3.2146 -1293.9144 -1054.9108 -595.6930 4.7111 -1.2322 73.5226 0 -1603.9108826 3.133E-9 7.631E-6 5.3395583,-12.2986276,6.9590693,4.0744189,-4.780268,-3.7980814 C01 [X(C14H14Cl1N1O2S1)] -0.1387276 -2.174798 -0.795983 @ -0.000007544 0.000012197 0.000004425 -0.000020713 0.000000902 -0.000038633 -0.000003186 -0.000007654 -0.000008196 -0.000006924 0.000001436 0.000005514 0.000009155 0.000021567 0.000013500 0.000018330 -0.000001755 0.000009488 -0.000004843 -0.000013657 -0.000002444 0.000012216 -0.000011041 -0.000001860 0.000004132 0.000011762 -0.000007916 -0.000006504 -0.000005203 -0.000010322 0.000007504 0.000000987 0.000004053 0.000004460 0.000004100 0.000011949 -0.000002992 -0.000000454 0.000000511 0.000001839 0.000004988 0.000000605 -0.000002121 0.000007832 0.000004340 -0.000004940 0.000012277 -0.000003036 -0.000001425 0.000002751 0.000004122 -0.000002461 0.000003026 -0.000001286 0.000009964 -0.000011477 0.000001391 0.000000350 -0.000008802 0.000002609 -0.000005897 -0.000001483 -0.000003580 -0.000002321 -0.000004192 0.000004987 -0.000001605 -0.000004331 -0.000001378 0.000001651 -0.000006342 -0.000000374 0.000000817 -0.000004819 0.000001368 0.000000743 -0.000005430 0.000000969 -0.000001794 -0.000001340 -0.000003307 0.000000134 0.000001638 0.000000376 0.000004424 0.000001759 -0.000004490 0.000002803 -0.000001946 0.000004284 -0.000003157 0.000000714 0.000009304 -0.000000063 -0.000001617 -0.000000243 -0.000000031 0.000003604 0.000003271 281.6732999999998 AuxInfo=1/0/N:16,13,12,11,17,18,14,15,9,10,7,19,8,6,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClSO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s6;s9;s7;s10s11;s7;s8;s8;s10;s14;s15;s1s17s18;s5;s9;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000295192 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.6732999999998 0 1 AuxInfo=1/0/N:16,13,12,11,17,18,14,15,9,10,7,19,8,6,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClSO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s6;s9;s7;s10s11;s7;s8;s8;s10;s14;s15;s1s17s18;s5;s9;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29418.inp" -scrdir="/scratch/" chk=000295192-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 000295192 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 35 32 16 16 14 12 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 2 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 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| 0.000172 0.000067 0.075964 0.029537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.823848e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.6890997833 234 536 234 77 77 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 0 281.6732999999998 AuxInfo=1/0/N:16,13,12,11,17,18,14,15,9,10,7,19,8,6,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClSO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s6;s9;s7;s10s11;s7;s8;s8;s10;s14;s15;s1s17s18;s5;s9;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469642 0.000000 7.122943 1.626190 0.000000 7.112232 1.621949 2.861569 0.000000 7.331587 1.960148 2.836405 2.865130 0.000000 7.129559 2.879906 4.109764 3.380375 1.422990 0.000000 6.775327 3.907166 5.001518 4.638433 2.498304 1.433627 0.000000 4.572910 1.896753 2.844649 2.827623 3.130390 3.474760 3.944856 0.000000 7.727377 3.448775 4.871338 3.248514 2.429713 1.422610 2.482550 4.147639 0.000000 7.994227 4.731550 6.217259 4.420571 3.739807 2.469533 2.886550 5.082694 1.412018 0.000000 7.101231 5.063477 6.310527 5.508669 3.756481 2.432911 1.413835 4.919679 2.811194 2.465893 0.000000 7.686585 5.399223 6.822603 5.422662 4.237414 2.816390 2.468416 5.404111 2.428113 1.420508 1.412999 0.000000 6.549286 4.266462 4.954431 5.406764 2.982121 2.575804 1.518587 4.095789 3.881059 4.405060 2.554447 3.861315 0.000000 4.099984 2.840493 3.086920 4.059911 3.930729 4.425999 4.609054 1.405643 5.342920 6.267276 5.661531 6.390993 4.284842 0.000000 4.101289 2.848600 4.111750 3.120229 3.850942 3.707787 4.080507 1.405341 4.016240 4.624664 4.684383 4.920085 4.554413 2.477616 0.000000 8.966584 5.739548 7.255336 5.032491 4.977381 3.863722 4.405170 6.173194 2.550087 1.518765 3.860542 2.559376 5.923719 7.460473 5.547365 0.000000 2.785379 4.158890 4.484651 5.199572 5.143683 5.384760 5.297450 2.417583 6.253330 6.962027 6.132224 6.893250 4.887006 1.412724 2.851133 8.132896 0.000000 2.785901 4.164537 5.242860 4.507020 5.080115 4.808233 4.838779 2.417076 5.164206 5.527703 5.237715 5.552895 5.117801 2.849957 1.413394 6.422826 2.473713 0.000000 1.817530 4.652117 5.364741 5.352192 5.592617 5.515499 5.370385 2.755380 6.148874 6.615621 5.916089 6.496252 5.245091 2.430573 2.431137 7.653744 1.411182 1.410270 0.000000 7.310197 2.406364 2.772054 3.670031 1.036391 2.085599 2.642397 3.331496 3.336122 4.540507 4.034211 4.796495 2.557659 3.762461 4.273608 5.873086 4.967110 5.360671 5.622009 0.000000 8.230237 3.268176 4.633953 2.662393 2.606920 2.165332 3.458894 4.323865 1.095000 2.184752 3.905499 3.432410 4.739933 5.597249 4.267540 2.775248 6.625322 5.547541 6.575388 3.624775 0.000000 7.158115 5.949079 7.109037 6.513192 4.655519 3.429645 2.167803 5.597959 3.907766 3.452702 1.096661 2.173151 2.749734 6.153489 5.346162 4.731332 6.439961 5.666702 6.190774 4.761138 5.002099 0.000000 8.157440 6.449030 7.899419 6.384714 5.333974 3.912983 3.452889 6.338063 3.424517 2.180273 2.174263 1.096654 4.727942 7.306769 5.708837 2.765552 7.679919 6.175300 7.145269 5.876926 4.346507 2.492816 0.000000 7.484247 4.527962 4.944167 5.744579 3.015442 2.938782 2.192356 4.717765 4.278101 4.939345 3.274639 4.511990 1.107903 4.832358 5.379614 6.430621 5.589324 6.061824 6.131638 2.357604 5.023991 3.484691 5.397738 0.000000 5.716595 3.764397 4.322919 5.074098 2.968067 2.895578 2.187670 3.307312 4.240158 4.921569 3.312018 4.525884 1.107807 3.263950 3.935134 6.417749 3.849232 4.425511 4.363048 2.445205 4.978488 3.553814 5.423860 1.786733 0.000000 6.561626 5.286302 5.985490 6.388603 4.065054 3.483019 2.168221 4.869180 4.650194 4.900131 2.644918 4.055387 1.102483 4.935833 5.163215 6.391591 5.272788 5.478139 5.510475 3.653950 5.605105 2.376956 4.724971 1.777454 1.780500 0.000000 4.977228 2.941124 2.601055 4.363379 3.962675 4.744666 4.981547 2.176095 5.784616 6.845621 6.186392 7.003553 4.455226 1.095023 3.459668 8.082985 2.192112 3.944300 3.435656 3.584657 5.969837 6.679613 7.977548 4.764746 3.421030 5.175296 0.000000 4.976058 2.958946 4.444098 2.689868 3.822920 3.499069 4.088502 2.177632 3.414827 3.929044 4.524760 4.449889 4.897363 3.460702 1.094178 4.652065 3.944794 2.190442 3.434161 4.478216 3.553394 5.315060 5.203676 5.697975 4.488465 5.545140 4.348837 0.000000 8.995756 5.443851 6.952353 4.464501 4.999647 4.111980 4.924007 5.993573 2.706579 2.179858 4.622906 3.441988 6.417764 7.355147 5.359680 1.103489 8.087561 6.328511 7.617432 5.981451 2.518378 5.573386 3.776331 6.912786 6.769544 7.008115 7.971671 4.361055 0.000000 9.995231 6.410359 7.832888 5.724999 5.429372 4.370160 4.900518 7.041557 3.097465 2.175741 4.332219 3.061469 6.394025 8.306409 6.536873 1.107200 9.053625 7.462529 8.654121 6.292030 3.235167 5.150729 3.154199 6.755028 7.011641 6.850688 8.845100 5.667298 1.780405 0.000000 8.902187 6.484881 8.056151 5.783963 5.822906 4.612952 4.922424 6.648319 3.415219 2.181092 4.129806 2.740974 6.413510 7.908071 5.829163 1.104468 8.413386 6.497839 7.765756 6.679113 3.758025 4.831519 2.552107 7.038543 6.896665 6.734867 8.632250 4.936187 1.788514 1.780371 0.000000 2.913301 5.023951 5.078750 6.168966 5.951515 6.271593 6.077811 3.418645 7.237467 7.956667 6.935273 7.805141 5.441628 2.183518 3.944282 9.172655 1.093372 3.458809 2.180376 5.626658 7.629154 7.135366 8.576494 6.058004 4.364477 5.724295 2.540768 5.037887 9.158455 10.074200 9.449577 0.000000 2.915251 5.031450 6.226920 5.121634 5.850874 5.378967 5.355527 3.417525 5.517605 5.631675 5.487225 5.610448 5.795999 3.943076 2.182912 6.345960 3.459181 1.093237 2.179898 6.225910 5.922531 5.859541 6.064110 6.804294 5.232302 6.046274 5.037438 2.536809 6.261638 7.427494 6.242095 4.353520 0.000000 C14H14ClNO2S 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 0 281.6732999999998 AuxInfo=1/0/N:16,13,12,11,17,18,14,15,9,10,7,19,8,6,1,5,3,4,2/E:(5,6)(7,8)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:33ClSO1O1NC3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s6;s9;s7;s10s11;s7;s8;s8;s10;s14;s15;s1s17s18;s5;s9;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3908829 0.2074207 0.1720454 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= 11325 NPrTT= 56384 LenC2= 9973 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1603.22676086355 -1602.83410753794 0.392653325614 -1603.31909283904 -0.484985301108 -1603.57562343987 -0.256530600826 -1603.77635230674 -0.200728866868 -1603.82980492161 -0.053452614870 -1603.90187879290 -0.072073871291 -1603.90884430796 -0.006965515062 -1603.91035610378 -0.001511795816 -1603.91061793668 -0.000261832907 -1603.91063071234 -0.000012775654 -1603.91063323434 -0.000002522005 -1603.91082166954 -0.000188435200 -1603.91082227968 -0.000000610132 -1603.91082168357 0.000000596109 -1603.91082261298 -0.000000929414 -1603.91082267419 -0.000000061210 -1603.91082267553 -0.000000001337 -1603.91082267707 -0.000000001544 -1603.91082267710 -0.000000000025 -1603.91082267715 -0.000000000050 -1603.91082267720 -0.000000000050 -1603.91082268 22 1.597850832284e+03 -7.067908035043e+03 2.219457280298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499978. 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= 27495 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= 1.21D-14 1.00D-09 XBig12= 6.51D+02 1.44D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.02D+02 2.55D+00. 99 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.57D+00 1.56D-01. 99 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.55D-03 4.48D-03. 82 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.22D-07 4.46D-05. 10 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.96D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.50D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.104 -12.457 219.536 -24.622 7.533 168.273 426.754 -50.111 519.063 -81.148 27.465 381.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2801.300S 2018-04-16T17:58:02.000+02:00 -100.72609 -88.30120 -18.77527 -18.77521 -14.04136 -9.99899 -9.97492 -9.95609 -9.95587 -9.95493 -9.95330 -9.95237 -9.93283 -9.92633 -9.91744 -9.91544 -9.91302 -9.91093 -9.89821 -9.20508 -7.89260 -7.03095 -7.01715 -7.01660 -5.91269 -5.91033 -5.90985 -0.98078 -0.89130 -0.85404 -0.84176 -0.79506 -0.78032 -0.72531 -0.72507 -0.71472 -0.67541 -0.66516 -0.63386 -0.60449 -0.59825 -0.56630 -0.55179 -0.53979 -0.50456 -0.46711 -0.46323 -0.45897 -0.44302 -0.43899 -0.42985 -0.42530 -0.42192 -0.40012 -0.39363 -0.39157 -0.38201 -0.37791 -0.37037 -0.36914 -0.36761 -0.35480 -0.34148 -0.32592 -0.32195 -0.31965 -0.31337 -0.29086 -0.27553 -0.27172 -0.26550 -0.25901 -0.25155 -0.24959 -0.24408 -0.22612 -0.20573 -0.11938 -0.09112 -0.08176 -0.04468 -0.04461 -0.03565 -0.02504 -0.01111 0.01279 0.04585 0.06145 0.08420 0.08695 0.08907 0.09213 0.10915 0.12002 0.12324 0.12627 0.13725 0.13829 0.14482 0.15086 0.15535 0.15942 0.16796 0.17561 0.18336 0.18574 0.19345 0.20391 0.21170 0.21969 0.24146 0.24545 0.25844 0.26502 0.27108 0.27368 0.28032 0.29847 0.30467 0.30783 0.31126 0.31716 0.33179 0.34108 0.34226 0.34681 0.35117 0.35674 0.35997 0.36508 0.37367 0.37429 0.37812 0.38787 0.38995 0.40151 0.40270 0.40784 0.41567 0.42211 0.42595 0.42685 0.43985 0.44329 0.46170 0.47831 0.48409 0.50576 0.51434 0.52365 0.54269 0.55362 0.57851 0.58223 0.59258 0.59668 0.60722 0.62094 0.62132 0.63765 0.64636 0.66830 0.67237 0.68995 0.70737 0.71246 0.73067 0.74507 0.75360 0.75674 0.77254 0.79003 0.80657 0.83597 0.85272 0.85854 0.88414 0.89230 0.91343 0.93185 0.95178 0.95413 0.95866 0.97045 0.97872 1.01449 1.02805 1.04325 1.06032 1.06775 1.07561 1.09621 1.10731 1.11378 1.15376 1.17430 1.18125 1.21636 1.23034 1.29593 1.30777 1.31266 1.40085 1.42270 1.44615 1.45407 1.57270 5.07110 5.08882 5.12563 5.85235 5.88451 5.88714 7.40052 8.78070 22.23460 22.29345 22.47637 22.52762 22.54166 22.57588 22.58986 22.61480 22.63217 22.65488 22.66723 22.69210 22.73531 22.78333 31.50106 41.42448 41.43562 191.64445 217.67992 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 Cl S O O N C 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 -0.028846 0.954244 -0.528814 -0.511324 -0.531231 0.187074 0.344829 -0.096997 -0.488114 0.457851 -0.388311 -0.392674 -0.848381 -0.253781 -0.189106 -0.805093 -0.184388 -0.190982 -0.102296 0.300194 0.290013 0.231881 0.233971 0.238298 0.237705 0.242592 0.295475 0.290655 0.235133 0.239898 0.221843 0.269791 0.268892 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 16 17 18 19 Cl S O O N C C C C C C C C C C C C C C -0.028846 0.954244 -0.528814 -0.511324 -0.231037 0.187074 0.344829 -0.096997 -0.198101 0.457851 -0.156430 -0.158703 -0.129786 0.041695 0.101549 -0.108219 0.085403 0.077909 -0.102296 0.00000 -2.21473546e-01 -2.12279592e+00 9.09748784e-01 2.41103862e+02 -1.24573860e+01 2.19535721e+02 -2.46221937e+01 7.53288890e+00 1.68273043e+02 -10.1854 -3.9903 0.0013 0.0025 0.0026 8.5148 12.6104 20.4451 32.7880 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 11.0952 20.3744 32.6256 34.7825 68.2239 70.9866 114.1950 117.9781 132.3112 158.7987 167.0638 194.0394 205.1641 243.0771 260.7083 284.8125 296.0731 322.4441 343.5437 368.2690 381.1008 407.4324 410.7370 437.8554 459.1743 477.0628 487.5520 503.7777 559.3606 592.9014 611.1746 694.3253 701.7661 708.9379 724.6100 744.9157 803.7421 823.6072 826.3865 832.5198 833.5582 904.3879 930.4915 954.5684 955.7790 960.9145 972.1647 981.3310 995.6026 1011.3077 1041.7066 1042.5734 1048.5263 1065.7149 1103.4795 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1.0927 1.0895 1.0962 1.0975 1.0750 0.0003 0.0015 0.0007 0.0022 0.0180 0.0186 0.0342 0.0787 0.0401 0.0189 0.0539 0.1985 0.3330 0.2259 0.2680 0.2192 0.1650 0.2233 0.2829 0.3687 0.8750 0.3290 0.6222 0.4320 0.4088 0.4991 0.5302 0.6447 0.8127 1.0003 1.5662 1.4652 1.4731 1.1135 0.9882 1.4001 1.5964 0.5443 0.5496 0.7142 0.6059 0.6935 1.1794 0.9965 0.8367 1.2328 0.7875 3.7674 1.0331 0.8863 1.0546 1.6120 1.0074 2.0012 0.9526 1.7252 1.3109 0.9164 1.2676 1.5244 3.9966 1.1920 1.3202 5.1455 3.2293 13.1813 1.5447 1.4119 2.9975 2.6185 1.3899 1.3507 1.3549 1.4337 4.0618 8.8643 7.7044 12.2236 9.9062 5.3829 5.4294 5.9617 6.0437 6.1590 6.1880 6.2270 6.3769 6.3823 6.4176 6.4191 6.5198 6.5454 7.2738 0.1109 0.1782 0.4861 0.2349 3.1898 1.6028 1.1171 2.3703 1.9903 3.0510 7.0623 1.4566 2.9007 7.2693 0.8453 0.8020 0.1288 3.8518 5.8691 2.7602 31.1767 15.3199 51.5413 10.3585 7.5948 4.1804 26.3471 103.4850 4.3602 10.6202 0.3713 14.8302 25.6273 2.0323 1.8497 4.2862 37.5560 50.7241 43.7625 121.5507 26.2110 5.3069 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