Gaussian 09 GINC-KIMIK2025 CBGUSER 000037741 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 245.61959999999988 0 1 AuxInfo=1/0/N:15,16,5,10,4,9,17,13,7,12,14,6,18,8,11,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:38ClONCCC3CC3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s9;s2s8;s2s10;s8;s11;s3;s3;s13;s1s14s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8137.inp" -scrdir="/scratch/" chk=000037741.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037741 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 35 16 14 12 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 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 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 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 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 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 11 12 7 15 16 5 6 19 20 7 21 22 8 9 23 24 11 13 10 25 12 26 27 14 28 29 17 30 18 31 32 33 34 35 36 37 18 38 1.7191 1.3718 1.4261 1.4581 1.464 1.464 1.5196 1.5153 1.0969 1.0995 1.5284 1.0951 1.0961 1.4969 1.3488 1.0972 1.0982 1.4086 1.4113 1.4977 1.0911 1.5132 1.0969 1.0962 1.4037 1.0961 1.0994 1.3999 1.0852 1.3887 1.0883 1.0958 1.0961 1.0957 1.0944 1.0972 1.0962 1.3873 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 11 7 7 15 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 3 3 3 5 5 23 6 6 11 6 6 10 9 9 9 12 12 26 2 2 8 2 2 2 10 10 28 8 8 17 11 11 18 3 3 3 32 32 33 3 3 3 35 35 36 13 13 18 1 1 14 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 15 16 16 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 5 23 24 23 24 24 11 13 13 10 25 25 12 26 27 26 27 27 8 14 14 10 28 29 28 29 29 17 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 14 17 17 110.5512 110.6125 110.621 110.2855 110.6124 111.7418 109.0057 111.6035 109.5776 104.0664 110.2522 112.3456 106.6782 109.9156 110.9023 106.6555 116.8867 117.1135 125.9907 110.3298 109.457 111.0983 108.7764 109.8066 107.2947 124.2036 119.5896 116.1379 130.994 117.0936 111.9124 115.2644 107.3704 108.579 109.3555 108.783 107.1966 123.7485 114.4595 121.7777 109.1784 106.9552 112.8025 109.1028 112.2645 106.31 122.1592 122.3299 115.5 120.3682 119.4493 120.1762 110.5477 112.1779 110.6179 108.3668 106.5328 108.3979 111.9347 110.2841 112.622 104.5589 109.6155 107.4253 120.159 119.0242 120.8102 120.3308 120.3261 119.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 12 12 11 11 11 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 9 9 4 4 8 8 6 6 13 13 6 6 11 11 6 6 6 25 25 25 9 9 9 26 26 26 27 27 27 2 2 8 8 8 8 30 30 11 11 31 31 13 13 38 38 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 11 11 12 12 12 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 8 14 10 28 29 5 23 24 5 23 24 32 33 34 32 33 34 35 36 37 35 36 37 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 3 23 24 3 23 24 3 23 24 11 13 11 13 10 25 10 25 2 14 2 14 17 30 17 30 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 18 31 18 31 18 38 18 38 1 17 1 17 1 14 1 14 58.0601 -123.2939 -96.3723 145.705 29.1754 178.9756 -61.3588 56.9518 56.4755 176.1411 -65.5483 58.5822 -62.4949 176.3389 -178.7221 60.2008 -60.9654 -74.2361 169.8039 49.8114 163.0732 47.1131 -72.8794 178.8119 -58.2163 58.3127 -56.1946 66.7772 -176.6939 58.2684 -178.7598 -62.2308 91.657 -89.3756 -33.4148 145.5525 -148.141 30.8263 -179.6424 60.2813 -56.8596 55.9762 -64.1001 178.759 -61.7139 178.2098 61.0689 157.3251 -19.5362 -21.5389 161.5998 -179.8945 0.1233 -1.0328 178.9849 4.3458 -174.2044 -178.6944 2.7554 175.7509 -2.993 -1.3578 179.8983 -8.1773 113.938 -130.4702 171.8057 -66.079 49.5128 60.3656 176.9307 -65.4927 -60.6776 55.8875 173.4641 -177.4508 -60.8857 56.6909 178.9402 -0.145 -2.3841 178.5307 -0.4486 -179.5249 178.3756 -0.7007 -179.853 0.4538 -0.7745 179.5324 -178.7683 0.9249 0.2913 179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10140 LenP2D= 32329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.23D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00308 0.00477 0.00654 0.00813 0.00870 0.00954 0.01290 0.01449 0.01687 0.01743 0.01884 0.01991 0.02070 0.02132 0.02171 0.02184 0.02222 0.02250 0.02520 0.02724 0.03765 0.04028 0.04287 0.04594 0.04949 0.05462 0.05525 0.05563 0.05710 0.06696 0.07047 0.07093 0.07505 0.07515 0.08299 0.09439 0.09549 0.09594 0.09644 0.11704 0.12198 0.12945 0.13064 0.13658 0.15778 0.15952 0.15998 0.16002 0.16006 0.16012 0.16020 0.16039 0.16100 0.16332 0.16761 0.18038 0.18799 0.19604 0.20690 0.21977 0.22614 0.23254 0.23682 0.24515 0.24937 0.25000 0.25072 0.27680 0.29207 0.30056 0.30791 0.31020 0.31294 0.32492 0.33754 0.33788 0.33934 0.34001 0.34011 0.34035 0.34073 0.34093 0.34109 0.34146 0.34154 0.34195 0.34210 0.34379 0.34607 0.34750 0.34901 0.35085 0.35146 0.35623 0.36515 0.37188 0.38309 0.38841 0.39749 0.40712 0.43595 0.45125 0.45987 0.47406 0.48008 0.49926 0.55250 RFO step: Lambda=-1.49150553D-07. 1 2 0.00127862 0.00000058 0.00000046 0.00000035 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 R35 R36 R37 R38 R39 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 A63 A64 A65 A66 A67 A68 A69 A70 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 D93 D94 3.44544 2.65217 2.78735 2.80165 2.79242 2.79101 2.93822 2.90406 2.09265 2.09066 2.91542 2.08923 2.09117 2.82952 2.59830 2.09494 2.12546 2.71982 2.70730 2.85144 2.07819 2.88712 2.09609 2.09787 2.67775 2.08341 2.09227 2.65692 2.06259 2.64354 2.06480 2.08773 2.11831 2.08790 2.08373 2.08727 2.11927 2.65895 2.06516 2.06903 1.94980 1.97804 1.94706 1.97924 1.91412 1.88447 1.94320 1.89138 1.84547 1.94746 1.94039 1.88368 1.89360 1.93391 1.86327 2.04653 2.00950 2.22712 1.98082 1.87095 1.94771 1.89527 1.90411 1.86014 2.20690 2.06967 2.00396 2.28080 2.01716 1.98473 1.99037 1.93420 1.89829 1.89345 1.89507 1.84666 2.19928 1.95566 2.12785 1.94269 1.81465 1.91313 1.94062 1.93850 1.91032 2.16720 2.07839 2.03745 2.09177 2.06040 2.13096 1.91479 1.98051 1.91443 1.88397 1.88476 1.88273 1.92682 1.90835 1.97372 1.87963 1.88780 1.88476 2.06153 2.10957 2.11206 2.08271 2.08734 2.11301 0.64969 -2.52175 -1.43815 2.75427 0.71335 -2.93335 -0.84077 1.18980 1.13237 -3.05824 -1.02767 0.98831 -1.12041 3.05589 -3.06074 1.11372 -0.99316 -1.05493 -3.11978 1.06276 3.00935 0.94449 -1.15615 3.12486 -1.04176 0.99614 -0.97401 1.14255 -3.10273 1.02889 -3.13773 -1.09983 1.40486 -1.74519 -0.76375 2.36938 -2.78629 0.34685 3.00728 0.92858 -1.09229 0.86374 -1.21496 3.04736 -1.17643 3.02806 1.00719 3.06092 0.00185 -0.07101 -3.13008 3.04491 -0.06012 -0.10617 3.07198 0.09271 -3.01630 -3.12872 0.04546 3.03131 -0.09161 -0.03716 3.12310 -0.39389 1.74864 -2.51154 2.71169 -1.42897 0.59404 1.22116 -3.04767 -0.91578 -0.94345 1.07091 -3.08039 -2.94259 -0.92824 1.20365 -3.13298 0.01960 -0.01983 3.13275 0.00230 -3.13222 3.12563 -0.00890 3.13984 -0.01845 -0.01320 3.11170 -3.13140 0.02694 0.00312 -3.12173 0.00004 -0.00009 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00004 -0.00008 -0.00002 0.00001 0.00000 -0.00007 -0.00001 0.00002 0.00010 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00000 0.00011 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 -0.00009 -0.00001 0.00003 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00009 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00008 -0.00005 0.00004 -0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00005 -0.00007 0.00008 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00006 0.00004 0.00004 -0.00008 0.00014 -0.00005 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-0.00005 0.00000 -0.00007 -0.00004 -0.00006 -0.00003 0.00006 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00014 -0.00017 -0.00003 -0.00007 -0.00008 -0.00010 -0.00010 -0.00011 0.00004 0.00002 0.00010 -0.00001 0.00001 0.00020 -0.00003 -0.00003 -0.00007 -0.00012 0.00000 0.00001 0.00000 -0.00017 -0.00001 0.00005 0.00020 0.00003 -0.00001 0.00003 0.00001 -0.00007 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00004 -0.00005 0.00003 -0.00002 0.00011 0.00007 0.00001 0.00000 -0.00009 0.00021 0.00003 -0.00001 -0.00003 -0.00011 0.00016 0.00008 -0.00015 -0.00002 -0.00007 -0.00001 0.00004 0.00010 -0.00014 -0.00005 0.00006 0.00006 -0.00008 0.00002 -0.00002 0.00013 -0.00023 0.00009 -0.00015 0.00018 -0.00003 0.00006 0.00008 -0.00015 0.00016 -0.00013 -0.00003 0.00023 -0.00010 -0.00013 0.00010 -0.00010 -0.00003 -0.00001 0.00015 -0.00013 0.00003 0.00007 -0.00010 0.00006 -0.00004 -0.00001 0.00000 0.00006 -0.00003 0.00007 -0.00012 0.00001 0.00010 0.00010 0.00000 -0.00023 0.00005 -0.00003 -0.00007 -0.00007 0.00014 0.00000 -0.00003 0.00003 -0.00083 -0.00096 0.00070 0.00072 0.00093 0.00052 0.00043 0.00048 0.00045 0.00036 0.00041 0.00021 0.00008 0.00005 0.00028 0.00015 0.00012 -0.00046 -0.00029 -0.00032 -0.00056 -0.00040 -0.00042 0.00062 0.00076 0.00071 0.00070 0.00085 0.00079 0.00069 0.00084 0.00078 -0.00022 -0.00021 -0.00042 -0.00041 -0.00026 -0.00025 0.00030 0.00031 0.00037 0.00011 0.00012 0.00017 0.00017 0.00018 0.00024 0.00095 0.00098 0.00094 0.00096 -0.00024 -0.00023 -0.00023 -0.00021 -0.00020 -0.00007 -0.00024 -0.00010 0.00005 0.00031 0.00007 0.00033 -0.00068 -0.00036 -0.00043 -0.00069 -0.00037 -0.00044 0.00052 0.00045 0.00039 0.00025 0.00018 0.00012 0.00027 0.00020 0.00013 0.00015 0.00010 0.00004 -0.00001 0.00002 0.00009 -0.00023 -0.00017 -0.00002 0.00006 0.00003 0.00012 -0.00001 -0.00010 -0.00007 -0.00016 0.00028 -0.00017 0.00009 -0.00011 -0.00006 -0.00012 -0.00011 -0.00011 0.00006 0.00001 0.00010 -0.00003 0.00001 0.00019 -0.00004 -0.00003 -0.00009 -0.00017 -0.00001 0.00000 0.00000 -0.00026 -0.00002 0.00008 0.00025 0.00004 -0.00002 0.00004 0.00001 -0.00009 -0.00001 0.00000 -0.00008 0.00000 0.00003 0.00004 -0.00008 0.00001 -0.00003 0.00001 0.00011 0.00000 0.00003 -0.00010 0.00017 0.00011 -0.00006 0.00001 -0.00012 0.00021 0.00005 -0.00012 -0.00002 -0.00008 -0.00006 -0.00003 0.00018 -0.00016 -0.00007 0.00007 0.00006 -0.00008 0.00002 -0.00001 0.00011 -0.00028 0.00015 -0.00011 0.00022 -0.00011 0.00020 0.00003 -0.00017 0.00019 -0.00022 -0.00006 0.00025 -0.00009 -0.00017 0.00016 -0.00011 -0.00009 -0.00007 0.00022 -0.00013 0.00001 0.00007 -0.00009 0.00003 -0.00001 -0.00002 0.00003 0.00006 -0.00003 0.00009 -0.00016 0.00000 0.00013 0.00012 0.00004 -0.00031 0.00006 -0.00007 -0.00011 -0.00007 0.00017 -0.00002 -0.00007 0.00009 -0.00053 -0.00070 0.00065 0.00072 0.00097 0.00064 0.00055 0.00062 0.00050 0.00041 0.00048 0.00031 0.00013 0.00012 0.00042 0.00025 0.00023 -0.00068 -0.00046 -0.00048 -0.00086 -0.00064 -0.00066 0.00082 0.00098 0.00086 0.00080 0.00096 0.00084 0.00080 0.00096 0.00085 -0.00075 -0.00081 -0.00086 -0.00091 -0.00068 -0.00073 0.00013 0.00014 0.00018 -0.00006 -0.00006 -0.00001 0.00007 0.00007 0.00011 0.00045 0.00060 0.00051 0.00065 -0.00008 -0.00023 -0.00014 -0.00029 -0.00016 0.00003 -0.00031 -0.00013 0.00003 0.00028 0.00015 0.00041 -0.00027 0.00016 0.00000 -0.00012 0.00031 0.00015 0.00011 0.00003 -0.00004 -0.00022 -0.00030 -0.00037 -0.00013 -0.00021 -0.00028 0.00015 0.00014 0.00000 -0.00001 -0.00005 0.00004 -0.00029 -0.00020 0.00004 0.00013 0.00004 0.00014 -0.00001 -0.00010 -0.00010 -0.00020 3.44573 2.65200 2.78744 2.80154 2.79236 2.79090 2.93811 2.90394 2.09271 2.09068 2.91552 2.08920 2.09119 2.82971 2.59827 2.09491 2.12536 2.71965 2.70728 2.85144 2.07819 2.88686 2.09607 2.09795 2.67800 2.08344 2.09226 2.65696 2.06260 2.64346 2.06478 2.08774 2.11823 2.08790 2.08375 2.08731 2.11919 2.65895 2.06514 2.06904 1.94991 1.97804 1.94710 1.97913 1.91430 1.88458 1.94314 1.89138 1.84535 1.94768 1.94044 1.88356 1.89358 1.93383 1.86321 2.04650 2.00968 2.22696 1.98075 1.87103 1.94777 1.89519 1.90413 1.86013 2.20702 2.06939 2.00412 2.28069 2.01738 1.98462 1.99057 1.93423 1.89812 1.89364 1.89485 1.84659 2.19954 1.95557 2.12768 1.94285 1.81454 1.91304 1.94055 1.93872 1.91019 2.16721 2.07847 2.03736 2.09180 2.06039 2.13093 1.91481 1.98057 1.91440 1.88406 1.88460 1.88273 1.92695 1.90847 1.97376 1.87933 1.88786 1.88469 2.06142 2.10950 2.11224 2.08270 2.08727 2.11310 0.64916 -2.52245 -1.43750 2.75499 0.71432 -2.93271 -0.84022 1.19042 1.13286 -3.05783 -1.02720 0.98862 -1.12028 3.05601 -3.06032 1.11397 -0.99293 -1.05561 -3.12024 1.06228 3.00849 0.94385 -1.15681 3.12567 -1.04078 0.99700 -0.97322 1.14351 -3.10189 1.02969 -3.13677 -1.09898 1.40411 -1.74600 -0.76461 2.36847 -2.78696 0.34612 3.00741 0.92872 -1.09211 0.86368 -1.21502 3.04735 -1.17636 3.02813 1.00730 3.06138 0.00245 -0.07049 -3.12942 3.04483 -0.06035 -0.10631 3.07169 0.09255 -3.01627 -3.12904 0.04533 3.03134 -0.09133 -0.03700 3.12351 -0.39416 1.74880 -2.51154 2.71157 -1.42866 0.59419 1.22127 -3.04764 -0.91582 -0.94366 1.07061 -3.08076 -2.94272 -0.92845 1.20337 -3.13283 0.01974 -0.01983 3.13273 0.00226 -3.13218 3.12534 -0.00910 3.13987 -0.01833 -0.01315 3.11183 -3.13141 0.02684 0.00302 -3.12192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.005461 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.020226e-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 R35 R36 R37 R38 R39 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 11 12 7 15 16 5 6 19 20 7 21 22 8 9 23 24 11 13 10 25 12 26 27 14 28 29 17 30 18 31 32 33 34 35 36 37 18 38 1.8233 1.4035 1.475 1.4826 1.4777 1.4769 1.5548 1.5368 1.1074 1.1063 1.5428 1.1056 1.1066 1.4973 1.375 1.1086 1.1247 1.4393 1.4326 1.5089 1.0997 1.5278 1.1092 1.1101 1.417 1.1025 1.1072 1.406 1.0915 1.3989 1.0926 1.1048 1.121 1.1049 1.1027 1.1045 1.1215 1.4071 1.0928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 11 7 7 15 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 3 3 3 5 5 23 6 6 11 6 6 10 9 9 9 12 12 26 2 2 8 2 2 2 10 10 28 8 8 17 11 11 18 3 3 3 32 32 33 3 3 3 35 35 36 13 13 18 1 1 14 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 12 15 16 16 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 5 23 24 23 24 24 11 13 13 10 25 25 12 26 27 26 27 27 8 14 14 10 28 29 28 29 29 17 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 14 17 17 118.5467 111.7151 113.3335 111.5585 113.4018 109.6711 107.9723 111.337 108.3679 105.7378 111.5813 111.1761 107.927 108.4951 110.805 106.7574 117.2576 115.1359 127.6045 113.4926 107.1978 111.5953 108.591 109.0976 106.5784 126.4463 118.5832 114.8187 130.6801 115.5747 113.7166 114.0396 110.8212 108.7639 108.4868 108.5796 105.8057 126.0096 112.0513 121.9166 111.308 103.9718 109.6141 111.1895 111.0679 109.4533 124.1716 119.0831 116.7372 119.8497 118.0524 122.0948 109.7091 113.4749 109.6887 107.9434 107.9885 107.8728 110.3984 109.3406 113.086 107.6951 108.1628 107.9888 118.117 120.8695 121.0123 119.3308 119.5958 121.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D93 12 12 11 11 11 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 9 9 4 4 8 8 6 6 13 13 6 6 11 11 6 6 6 25 25 25 9 9 9 26 26 26 27 27 27 2 2 8 8 8 8 30 30 11 11 31 31 13 13 38 2 2 2 2 2 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 11 11 12 12 12 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 8 14 10 28 29 5 23 24 5 23 24 32 33 34 32 33 34 35 36 37 35 36 37 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 3 23 24 3 23 24 3 23 24 11 13 11 13 10 25 10 25 2 14 2 14 17 30 17 30 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 18 31 18 31 18 38 18 38 1 17 1 17 1 14 1 37.2247 -144.4854 -82.4002 157.808 40.8719 -168.0683 -48.1724 68.1705 64.8798 -175.2243 -58.8814 56.6259 -64.1949 175.0895 -175.3675 63.8117 -56.9039 -60.4429 -178.7504 60.8915 172.423 54.1155 -66.2426 179.0411 -59.6885 57.0747 -55.8069 65.4635 -177.7733 58.9509 -179.7787 -63.0155 80.4925 -99.9921 -43.7599 135.7555 -159.6425 19.8729 172.3043 53.2036 -62.5835 49.4886 -69.6121 174.6009 -67.4045 173.4948 57.7077 175.3778 0.1061 -4.0684 -179.3402 174.4606 -3.4448 -6.0831 176.0114 5.3116 -172.8211 -179.2626 2.6047 173.6815 -5.249 -2.129 178.9405 -22.5682 100.1896 -143.9005 155.3682 -81.874 34.0359 69.9673 -174.6185 -52.4702 -54.0555 61.3587 -176.4931 -168.5982 -53.184 68.9642 -179.5065 1.1228 -1.1361 179.4931 0.132 -179.4632 179.0854 -0.5098 179.8994 -1.0574 -0.7561 178.2871 -179.4158 1.5435 0.1788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 245.61959999999988 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.02969 0.24082 1.17431 0.81395 0.74749 0.54147 0.94682 0.90711 0.79428 0.21458 -0.01716 0.22883 1.17426 0.81428 0.73635 0.67233 0.84244 0.92979 0.92563 0.13391 0.19675 0.21400 1.17424 0.81430 0.73448 0.68737 0.94777 0.85334 0.90038 0.23379 0.14215 0.18051 1.17431 0.81401 0.74668 0.52847 0.90453 0.94950 0.79024 -0.05447 0.19689 0.23260 1.17435 0.81394 0.75161 0.61474 0.88194 0.89164 0.83732 -0.02812 -0.03299 0.24914 0.51825 0.24867 0.51719 0.26019 0.51859 0.23532 0.52116 0.24069 0.52118 0.25170 0.52066 0.30021 0.52200 0.25937 0.51243 0.25083 0.51412 0.28180 0.52072 0.25106 0.51667 0.26755 0.52118 0.23045 0.51107 0.21210 0.51743 0.25340 0.51842 0.29140 0.51713 0.25388 0.51899 0.23493 0.51673 0.26088 0.51781 0.28861 0.51658 0.23189 -3.1791 2.4247 0.4977 4.0291 -116.5206 -110.8646 -116.6027 3.0570 5.5562 5.5202 -1.8580 3.7980 -1.9401 3.0570 5.5562 5.5202 -97.6481 82.0269 -6.7421 -16.4826 42.4434 2.3219 -14.0517 24.6543 -1.1561 3.0621 -6921.8371 -2302.0693 -388.1449 320.4257 -45.0297 293.2178 25.4714 -43.2296 11.1224 -1661.0548 -1255.2131 -469.2611 49.6985 23.9259 83.7426 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 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:15,16,5,10,4,9,17,13,7,12,14,6,18,8,11,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:38ClONCCC3CC3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s9;s2s8;s2s10;s8;s11;s3;s3;s13;s1s14s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114632 0.000000 9.031787 7.922486 0.000000 6.949740 4.675375 3.893099 0.000000 7.368615 5.477656 2.530162 1.554840 0.000000 6.186146 3.156524 5.109830 1.536762 2.584029 0.000000 8.437587 6.962871 1.482570 2.561701 1.542774 3.944716 0.000000 4.697478 2.533056 5.717725 2.590617 3.353563 1.497319 4.725372 0.000000 7.161185 3.108727 5.883462 2.459109 3.420602 1.374964 4.722823 2.577795 0.000000 7.330018 2.479432 7.216379 3.934712 4.776575 2.621464 6.153992 3.274804 1.508915 0.000000 4.114361 1.403469 7.058368 3.962301 4.705216 2.621819 6.131813 1.439266 3.193084 3.221237 0.000000 6.381885 1.475004 7.593569 4.567961 5.189270 3.084335 6.697933 3.059586 2.547395 1.527800 2.474648 0.000000 4.099323 3.760910 5.330372 2.888590 3.366487 2.519328 4.473317 1.432639 3.826332 4.692328 2.419698 4.429178 0.000000 2.789257 2.338995 7.876326 5.072153 5.710902 3.904576 7.057287 2.497164 4.602112 4.570764 1.417003 3.625639 2.792043 0.000000 10.012864 9.255171 1.477684 4.988500 3.831416 6.348106 2.450041 6.946714 7.146203 8.541396 8.328352 8.992427 6.410619 9.082635 0.000000 9.806318 8.171640 1.476940 4.527238 3.067252 5.530121 2.472638 6.265931 6.037952 7.218134 7.498594 7.592780 6.136359 8.419426 2.443110 0.000000 2.799651 4.224130 6.354828 4.281770 4.658770 3.841655 5.660065 2.508376 5.068745 5.715804 2.830460 5.177285 1.405980 2.442987 7.342734 7.214717 0.000000 1.823250 3.645719 7.566377 5.186701 5.682555 4.364304 6.849470 2.874304 5.360484 5.641976 2.436814 4.830689 2.412719 1.398903 8.643439 8.289288 1.407054 0.000000 6.612691 5.082054 4.123378 1.107384 2.191579 2.196892 2.772987 2.783055 3.289699 4.710029 4.171097 5.261719 2.638213 5.071082 4.999070 5.053994 3.903820 4.951010 0.000000 7.944592 5.232813 4.188726 1.106331 2.168648 2.158034 2.770904 3.479289 2.508319 4.001555 4.740256 4.956159 3.938205 5.944295 5.157494 4.696228 5.322388 6.170358 1.764899 0.000000 6.602210 5.335690 2.696031 2.209466 1.105574 2.856803 2.164392 3.115192 3.904071 5.112336 4.395542 5.204730 2.828540 5.199671 4.019622 3.313949 3.951971 5.012852 2.583049 3.099947 0.000000 7.929318 5.450114 2.867547 2.168249 1.106601 2.786134 2.194880 3.725571 3.224413 4.427087 4.914886 4.872692 4.056150 6.036746 4.267281 2.836043 5.351186 6.209397 3.087858 2.492762 1.775482 0.000000 8.132545 7.185010 2.097358 2.732426 2.167871 4.186693 1.108595 4.782386 5.141752 6.614733 6.216697 7.134956 4.277826 7.010508 2.573496 3.400111 5.350030 6.636367 2.479098 3.029858 2.546452 3.094305 0.000000 9.302983 7.357598 2.165759 2.822865 2.186471 4.243226 1.124743 5.287120 4.753507 6.195140 6.677725 6.967569 5.245018 7.728423 2.807158 2.761308 6.515903 7.648726 3.142103 2.568616 3.092255 2.516455 1.790410 0.000000 8.172878 4.178095 5.699622 2.535102 3.436650 2.098912 4.495864 3.517841 1.099730 2.195699 4.275123 3.483979 4.611710 5.674903 6.877002 5.769003 5.935451 6.360090 3.436961 2.113010 4.183736 3.131999 4.997423 4.272626 0.000000 7.541505 2.670677 8.048717 4.503276 5.572793 3.222028 6.877570 3.778578 2.167255 1.109203 3.558442 2.153879 5.176092 4.801016 9.309393 8.145905 6.112511 5.929959 5.122370 4.462496 5.949616 5.339124 7.228880 6.852484 2.700917 0.000000 8.324952 3.416865 7.443997 4.516475 5.159435 3.404918 6.470170 4.227403 2.141707 1.110145 4.229469 2.155785 5.613107 5.564097 8.780510 7.235432 6.685942 6.643066 5.421023 4.420394 5.590063 4.592192 7.073720 6.393103 2.386003 1.770182 0.000000 6.924220 2.043622 8.610999 5.648404 6.246453 4.171608 7.752383 4.106432 3.497555 2.183418 3.305187 1.102491 5.447454 4.228244 10.027194 8.516712 6.069680 5.538391 6.349721 5.972079 6.257140 5.851965 8.222933 7.986757 4.321383 2.513165 2.462935 0.000000 6.331738 2.120827 6.960191 4.417081 4.707446 3.071180 6.238698 3.003785 2.772343 2.185445 2.645776 1.107184 4.228565 3.733071 8.403089 6.861125 4.993590 4.773381 5.189373 4.923872 4.600328 4.296039 6.764024 6.603503 3.662883 3.087202 2.567191 1.803995 0.000000 4.932362 4.687061 4.433412 2.446621 2.727632 2.705699 3.574376 2.182642 4.080196 5.203004 3.420400 5.166092 1.091477 3.882916 5.409584 5.398476 2.132822 3.385808 1.997779 3.503222 2.215960 3.625035 3.253010 4.405428 4.649729 5.734219 6.034950 6.234654 4.893215 0.000000 2.948326 2.480792 8.902531 6.050748 6.708081 4.774374 8.095436 3.467551 5.264374 4.937614 2.158243 3.818449 3.884190 1.092644 10.138617 9.372637 3.443782 2.185190 6.100665 6.864685 6.212157 6.945472 8.085142 8.737996 6.356956 5.052590 5.881148 4.145851 4.043725 4.975284 0.000000 9.613406 9.290385 2.122548 4.996947 4.047979 6.396290 2.675262 6.861123 7.332644 8.771744 8.256464 9.198229 6.150063 8.903809 1.104782 3.397471 6.973605 8.334481 4.762994 5.243783 4.140203 4.722629 2.315246 3.156115 7.137682 9.465313 9.135347 10.268573 8.675530 5.088664 9.983912 0.000000 10.868755 9.751104 2.181690 5.293309 4.284069 6.721833 2.799258 7.508423 7.370037 8.784380 8.914539 9.402110 7.105164 9.774267 1.120960 2.789819 8.137296 9.423519 5.350629 5.226092 4.714564 4.612450 2.988778 2.693901 6.938721 9.505208 8.942801 10.422254 8.877481 6.106671 10.826649 1.800042 0.000000 10.507012 9.974065 2.122358 5.919104 4.632661 7.193765 3.403980 7.699434 7.998568 9.337926 9.032581 9.685192 7.109576 9.718911 1.104870 2.670794 7.940864 9.228401 5.965589 6.155729 4.656168 4.962681 3.583495 3.818106 7.770711 10.165290 9.539688 10.694643 9.006120 6.140440 10.758035 1.787516 1.799306 0.000000 9.242351 7.350977 2.128959 4.209782 2.732028 4.947173 2.743787 5.640013 5.380704 6.431835 6.764760 6.696192 5.663617 7.710096 3.399000 1.102660 6.748986 7.697727 4.898486 4.479986 2.879567 2.215992 3.754690 3.128538 5.217062 7.420863 6.415441 7.576658 5.901229 5.086684 8.607520 4.228493 3.822731 3.649125 0.000000 10.346435 9.019083 2.117048 5.551365 4.045257 6.511009 3.417743 7.124185 7.054989 8.180799 8.312368 8.446061 6.891727 9.141808 2.643381 1.104537 7.852692 8.933307 6.019821 5.782629 4.093671 3.834718 4.206167 3.771954 6.831918 9.143348 8.177007 9.340092 7.637176 6.151913 10.081859 3.642416 3.075725 2.390733 1.782202 0.000000 10.634485 8.588305 2.176690 4.781072 3.513930 5.838746 2.796537 6.785987 6.148893 7.329946 8.032361 7.897722 6.804912 9.068224 2.803672 1.121467 7.984076 9.039491 5.373709 4.687054 4.042817 3.148095 3.767280 2.613210 5.685268 8.211130 7.231128 8.790999 7.246747 6.068311 10.009281 3.819708 2.687349 3.140878 1.801246 1.800775 0.000000 2.942968 5.316216 6.394475 4.856164 5.072761 4.695891 5.836851 3.491266 5.993389 6.747882 3.923242 6.248907 2.178941 3.435705 7.217368 7.386476 1.092837 2.181418 4.319194 5.900619 4.288084 5.877459 5.380647 6.768155 6.782862 7.153993 7.700044 7.149303 6.008137 2.458041 4.354475 6.726585 8.076446 7.747197 7.042339 7.930583 8.219423 0.000000 0.4606443 0.1813453 0.1380446 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= 218 218 219 220 220 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10093 LenP2D= 32033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1172.16655712078 -1172.27570350698 -0.109146386209 -1172.49953150997 -0.223828002988 -1172.49808363569 0.001447874281 -1172.51282088755 -0.014737251855 -1172.51441345360 -0.001592566056 -1172.51446441390 -0.000050960295 -1172.51447537751 -0.000010963613 -1172.51456919943 -0.000093821923 -1172.51456945733 -0.000000257898 -1172.51456946746 -0.000000010129 -1172.51456974860 -0.000000281141 -1172.51456976472 -0.000000016114 -1172.51456976543 -0.000000000717 -1172.51456976549 -0.000000000056 -1172.51456976555 -0.000000000058 -1172.51456977 16 1.168790701683e+03 -5.544164655141e+03 1.806087215345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25076545e+00 9.53969750e-01 1.95822450e-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 34 35 36 37 38 17 8 7 6 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 1 1 1 1 1 1 0.034174231 -0.031738368 0.005580450 0.016436145 0.003105920 -0.009965967 -0.006254751 -0.005959134 0.006196679 0.006802080 0.001633724 -0.003706093 -0.006445181 0.001092079 -0.007283582 0.011928133 -0.016447629 -0.006452425 0.011782714 -0.006167946 0.011354348 -0.020189451 0.008243213 -0.000873712 0.000657535 0.015403208 0.002581212 -0.005780424 -0.002332665 0.003649798 0.012609469 -0.023954229 -0.007176207 -0.004619577 0.031663002 0.014484737 0.003084131 -0.008836049 -0.000972438 0.007845827 0.003988531 0.000847731 -0.000425841 -0.010229275 0.004245504 -0.004472651 -0.005582488 0.016132666 -0.015575517 -0.010480739 -0.000342950 -0.019309233 0.021741187 -0.004883896 0.002738805 -0.007095535 -0.001075007 -0.002339797 0.005360669 -0.000786651 0.001735126 -0.005163648 0.003498784 -0.001514782 0.003692541 0.003182540 -0.000081218 -0.006108974 -0.003485326 -0.004693309 0.011774071 -0.010526509 -0.006230791 0.001620800 -0.004074522 0.004097167 0.006321533 -0.003319050 -0.003053884 0.007885229 0.005578239 0.005499504 0.004279277 0.000876437 -0.002865247 -0.006329450 0.001198249 -0.006384057 0.002971137 -0.000803099 0.002582095 0.004033361 -0.000093362 0.002653308 -0.003968634 -0.004435531 -0.008477785 0.008887251 -0.009212332 -0.003550014 -0.000331571 0.004882116 0.005883764 0.002200858 0.000179654 -0.005791930 -0.003187023 0.000973828 -0.002526937 0.013185294 -0.006807199 0.000072343 -0.005169526 0.000832889 0.034174231 0.009256212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.53611343856 -1172.53613593795 -0.000022499389 -1172.53613484723 0.000001090721 -1172.53613623016 -0.000001382930 -1172.53613624740 -0.000000017240 -1172.53613625162 -0.000000004218 -1172.53613625194 -0.000000000325 -1172.53613625194 0.000000000003 -1172.53613625199 -0.000000000053 -1172.53613625 9 1.167557078210e+03 -5.490963047384e+03 1.780265454033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698674 -18.789775 -13.988090 -9.973436 -9.964642 -9.958323 -9.928381 -9.922307 -9.918479 -9.914332 -9.912871 -9.912537 -9.911940 -9.909150 -9.908212 -9.906633 -9.902029 -9.893355 -9.177692 -7.003405 -6.989793 -6.989371 -0.968758 -0.833669 -0.806289 -0.767420 -0.748439 -0.715304 -0.691573 -0.681741 -0.648156 -0.634544 -0.621627 -0.595040 -0.560140 -0.543343 -0.530370 -0.513283 -0.504794 -0.461151 -0.451441 -0.435083 -0.428261 -0.421601 -0.416153 -0.406545 -0.400457 -0.396496 -0.382535 -0.372992 -0.370213 -0.361016 -0.349651 -0.348237 -0.341661 -0.337845 -0.334130 -0.326040 -0.322469 -0.317121 -0.307421 -0.301932 -0.291993 -0.283428 -0.279421 -0.264961 -0.257908 -0.243502 -0.211593 -0.190927 -0.159206 -0.067066 -0.040892 -0.010962 0.007696 0.053742 0.070300 0.078375 0.083793 0.097826 0.102731 0.106117 0.111228 0.115138 0.119814 0.123665 0.128794 0.138664 0.144142 0.147861 0.151090 0.157927 0.159864 0.166255 0.169022 0.178063 0.178588 0.180417 0.188853 0.193594 0.194575 0.204429 0.214598 0.217221 0.222850 0.235275 0.236963 0.241497 0.244118 0.255717 0.261230 0.263975 0.278528 0.285195 0.291707 0.297904 0.301609 0.306634 0.314312 0.319948 0.328350 0.334138 0.340808 0.343163 0.348212 0.359164 0.362717 0.367934 0.369947 0.379912 0.383440 0.389366 0.405560 0.411120 0.411281 0.415547 0.421973 0.428533 0.437020 0.441435 0.452372 0.462258 0.480795 0.496069 0.501422 0.516538 0.526123 0.543785 0.557642 0.564667 0.589443 0.593374 0.596148 0.607647 0.624425 0.649467 0.681656 0.690359 0.702756 0.708384 0.745180 0.768647 0.792625 0.799144 0.818902 0.839772 0.858349 0.864601 0.875605 0.898554 0.904845 0.923276 0.933878 0.947375 0.974952 0.982511 1.001370 1.007555 1.018968 1.030767 1.032493 1.042078 1.049602 1.071590 1.073817 1.101885 1.106325 1.121827 1.122210 1.132915 1.146593 1.160422 1.173320 1.185983 1.215348 1.227641 1.243548 1.269088 1.310201 1.334347 1.372085 1.392723 1.445431 1.472835 1.536076 1.767024 5.879634 5.912461 5.914910 8.815024 22.318402 22.475820 22.517764 22.532757 22.571465 22.573596 22.579763 22.595319 22.631406 22.660550 22.676180 22.693184 22.704647 22.744365 22.781203 31.532913 41.558868 217.717045 137.016896 29.116119 22.050117 15.955585 15.956147 15.958826 15.954549 15.956228 15.958727 15.953780 15.954075 15.952935 15.956199 15.957727 15.957728 15.955285 15.956610 15.957167 21.398093 20.479121 20.497447 20.497596 2.511802 1.744201 1.900947 1.945864 1.769476 1.551085 1.644507 1.763532 1.731848 1.416136 1.571847 1.624728 1.473378 1.553515 1.613608 1.333834 1.367482 1.413511 1.253938 1.329592 1.108980 1.222590 1.327637 1.229310 1.317253 1.175484 1.272004 1.208778 1.264108 1.354489 1.369435 1.329677 1.113653 1.386347 1.269646 1.330483 1.169428 1.440720 1.473503 1.455035 1.283961 1.412798 1.643899 2.356966 1.925992 1.623286 1.606194 1.542049 1.653049 1.502942 1.519784 2.654595 1.622105 2.048989 1.073710 1.262334 1.263972 1.334253 1.233823 1.482164 1.348299 1.292273 1.245001 1.277896 1.398007 1.065678 1.097466 1.335521 1.072983 1.460881 1.356009 1.280994 1.334034 1.298370 1.205914 1.208271 1.218617 1.296027 1.396538 1.328833 1.676481 1.201156 1.489260 1.469625 1.559278 1.635953 1.173335 1.352932 1.569414 1.397994 1.417855 1.324586 1.386569 1.612855 1.515492 1.443958 1.802094 1.435697 1.484847 1.595764 1.673817 1.754029 1.798013 1.705974 1.948157 1.851535 1.921072 2.222499 1.738016 1.852191 1.867865 2.111033 2.408072 2.043899 1.703804 2.018565 1.750327 1.955806 2.117216 2.117874 1.937648 2.092550 1.874782 2.245071 2.418786 1.914827 1.846445 2.278167 2.298095 2.529174 2.286315 2.193295 2.890811 3.107490 2.402829 2.899109 2.411034 2.386325 2.610701 2.416506 2.717382 2.449182 2.399883 2.831331 2.750304 2.790117 2.570804 2.708080 2.828224 2.970611 3.036573 2.899158 3.039165 2.913961 2.900865 2.961227 2.699656 2.774564 2.696094 2.782957 2.894356 2.622866 3.011247 2.668346 3.112504 2.978561 2.615495 2.658301 2.984768 2.823898 2.772820 2.873762 2.703903 2.601850 2.731816 2.640670 2.847243 2.856629 2.980179 2.972838 3.274532 2.983927 3.399504 5.406433 16.519274 16.515462 16.580869 34.861577 57.407544 57.407747 57.396118 57.400525 57.401483 57.407720 57.406705 57.397254 57.401181 57.395780 57.378219 57.396786 57.397507 57.393187 57.382034 80.072012 105.842386 561.924058 1.167557078210D+03 PT3591.100S Sat May 6 18:14:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O N C 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 H H H H H H -0.006463 -0.239560 -0.035202 -0.622180 -0.423290 0.419755 -0.387200 0.213383 -0.384002 -0.402783 0.159259 -0.369933 -0.362448 -0.351681 -0.639734 -0.668335 -0.282765 -0.153563 0.233086 0.222614 0.246088 0.238149 0.227120 0.179127 0.218627 0.236742 0.204080 0.228226 0.215782 0.248366 0.276827 0.229164 0.190180 0.228983 0.246077 0.222392 0.193583 0.251529 0.00000 -9.95832 -9.92838 -9.92231 -9.91848 -9.91433 -9.91287 -9.91254 -9.91194 -9.90915 -9.90821 -9.90663 -9.90203 -9.89335 -9.17769 -7.00341 -6.98979 -6.98937 -0.96876 -0.83367 -0.80629 -0.76742 -0.74844 -0.71530 -0.69157 -0.68174 -0.64816 -0.63454 -0.62163 -0.59504 -0.56014 -0.54334 -0.53037 -0.51328 -0.50479 -0.46115 -0.45144 -0.43508 -0.42826 -0.42160 -0.41615 -0.40655 -0.40046 -0.39650 -0.38253 -0.37299 -0.37021 -0.36102 -0.34965 -0.34824 -0.34166 -0.33784 -0.33413 -0.32604 -0.32247 -0.31712 -0.30742 -0.30193 -0.29199 -0.28343 -0.27942 -0.26496 -0.25791 -0.24350 -0.21159 -0.19093 -0.15921 -0.06707 -0.04089 -0.01096 0.00770 0.05374 0.07030 0.07838 0.08379 0.09783 0.10273 0.10612 0.11123 0.11514 0.11981 0.12367 0.12879 0.13866 0.14414 0.14786 0.15109 0.15793 0.15986 0.16626 0.16902 0.17806 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97457 1.01038 1.08742 0.92870 1.79388 1.79169 1.80200 0.22803 0.22816 0.22792 0.81007 0.78270 0.90772 0.79605 0.75197 0.97310 1.13232 0.85938 0.94318 0.90406 1.18166 0.99533 1.25678 0.37681 0.18394 0.43500 1.15941 0.83092 0.83345 0.73243 0.98683 1.05228 0.96671 0.16506 0.21167 0.13883 1.17427 0.81411 0.71814 0.71781 0.85864 0.92852 0.88124 0.10365 0.24760 0.15717 1.17430 0.81417 0.72447 0.62671 0.85584 0.92461 0.87713 0.08318 0.19290 0.13491 1.17443 0.81391 0.75282 0.39699 0.86529 0.91459 0.78499 -0.13833 -0.10654 0.12757 1.17437 0.81419 0.73196 0.62055 0.85825 0.91214 0.84672 0.07223 0.20144 0.10559 1.17433 0.81381 0.74489 0.50045 0.88402 0.91039 0.81131 -0.16065 -0.10491 0.21044 1.17441 0.81402 0.74736 0.54765 0.87807 0.91680 0.79281 0.15779 0.07514 0.25713 1.17425 0.81419 0.72671 0.63128 0.89509 0.89955 0.89429 0.07292 0.16164 0.14098 1.17446 0.81377 0.76854 0.37312 0.91615 0.78826 0.81891 -0.01699 -0.00857 0.19699 1.17442 0.81416 0.74642 0.63225 0.88569 0.81093 0.88582 0.15829 0.10444 0.12780 1.17437 0.81395 0.75169 0.57235 0.93448 0.90959 0.77001 0.16315 0.01723 0.24807 1.17432 0.81400 0.74728 0.55577 0.93775 0.89533 0.80634 0.21033 -0.01577 0.22899 1.17431 0.81432 0.73469 0.68164 0.85036 0.90171 0.91880 0.14629 0.18388 0.20903 1.17429 0.81434 0.73338 0.69188 0.93156 0.87335 0.87055 0.21536 0.16655 0.15558 1.17433 0.81406 0.74636 0.54436 0.88671 0.94886 0.79616 -0.02104 0.19201 0.22394 1.17450 0.81395 0.74917 0.66000 0.85828 0.84634 0.82906 -0.02052 -0.05098 0.23214 0.51441 0.27055 0.51497 0.27365 0.51292 0.24954 0.51546 0.26266 0.51627 0.27659 0.51028 0.31699 0.51810 0.26767 0.50572 0.25304 0.50876 0.28727 0.51590 0.25851 0.51272 0.27617 0.51846 0.23867 0.50721 0.21318 0.51387 0.26124 0.50868 0.30577 0.51321 0.26443 0.51552 0.24934 0.51326 0.26612 0.50812 0.30876 0.51227 0.23317 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 34 35 36 37 38 Cl O N C 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 H H H H H H -0.062226 -0.268466 -0.077590 -0.601126 -0.408231 0.414291 -0.337434 0.215914 -0.361185 -0.410889 0.175358 -0.340207 -0.354872 -0.354337 -0.615029 -0.626855 -0.305763 -0.091927 0.215046 0.211378 0.237546 0.221878 0.207139 0.172731 0.214236 0.241239 0.203969 0.225583 0.211114 0.242873 0.279609 0.224889 0.185545 0.222359 0.235138 0.220623 0.183120 0.254559 0.00000 -1.40493527e+00 1.27158312e+00 -2.95876705e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5710 3.2320 -0.0752 4.8170 -118.7665 -110.2106 -116.4547 6.9845 3.4838 5.1841 -3.6226 4.9333 -1.3108 6.9845 3.4838 5.1841 -102.5286 110.7110 -15.1677 -18.0677 45.0431 0.2243 -13.5938 28.7453 -9.7947 3.3910 -6866.5355 -2591.0726 -469.5338 341.4075 -80.3187 324.1337 76.8330 -64.1138 48.7609 -1689.2449 -1233.2984 -530.2241 34.4028 4.8426 88.4442 0 -1172.5361363 5.019E-9 4.482E-5 -2.6932908,3.6678152,-0.9745244,5.1928139,2.5901334,3.8542406 C01 [X(C15H20Cl1N1O1)] -1.4049353 1.2715831 -0.0295877 @ 0.000026068 -0.000033375 0.000005745 -0.000002180 -0.000100520 -0.000011242 -0.000007053 0.000035559 -0.000016582 0.000005963 -0.000011692 0.000077810 0.000075875 -0.000013157 -0.000028759 -0.000115049 0.000031886 -0.000027755 -0.000088051 -0.000014300 0.000009414 0.000178433 -0.000061692 0.000058975 -0.000015502 -0.000020690 -0.000014689 0.000099031 -0.000068859 0.000031921 -0.000110021 0.000201178 -0.000019625 -0.000095915 0.000033219 -0.000075851 -0.000055463 0.000062299 -0.000005709 0.000043754 -0.000110543 -0.000002118 0.000012842 0.000045598 -0.000001066 0.000008891 -0.000012488 -0.000099183 0.000019507 -0.000053931 0.000004541 -0.000004769 0.000079322 0.000005530 0.000008329 0.000000840 -0.000026848 0.000002301 -0.000000068 -0.000011235 -0.000013158 0.000011510 0.000004344 -0.000000610 0.000008669 -0.000008539 0.000006194 0.000014142 0.000005313 0.000018716 -0.000024056 0.000019975 0.000017364 0.000020979 -0.000006110 -0.000019344 0.000009010 -0.000001552 -0.000015040 0.000013657 0.000013884 0.000002549 0.000013077 0.000011061 0.000025793 0.000007637 0.000011927 0.000000720 -0.000014846 -0.000012770 -0.000002340 -0.000001353 -0.000004110 -0.000006061 -0.000015832 0.000016399 0.000010838 -0.000015519 0.000020344 0.000000977 -0.000010687 -0.000001427 -0.000008270 -0.000007238 0.000035412 0.000002334 0.000011658 0.000033442 0.000007515 -0.000021540 0.000013369 -0.000015168 0.000012147 -0.000004238 245.61959999999988 AuxInfo=1/0/N:15,16,5,10,4,9,17,13,7,12,14,6,18,8,11,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:38ClONCCC3CC3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s9;s2s8;s2s10;s8;s11;s3;s3;s13;s1s14s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000037741 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:15,16,5,10,4,9,17,13,7,12,14,6,18,8,11,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:38ClONCCC3CC3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s9;s2s8;s2s10;s8;s11;s3;s3;s13;s1s14s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3685.inp" -scrdir="/scratch/" chk=000037741-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 000037741 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 35 16 14 12 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 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 2 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 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 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| 0.000214 0.000083 0.084639 0.027406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.920325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.6043903492 228 524 228 71 71 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 38 38 38 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 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:15,16,5,10,4,9,17,13,7,12,14,6,18,8,11,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:38ClONCCC3CC3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s9;s2s8;s2s10;s8;s11;s3;s3;s13;s1s14s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114632 0.000000 9.031787 7.922486 0.000000 6.949740 4.675376 3.893099 0.000000 7.368615 5.477656 2.530162 1.554839 0.000000 6.186146 3.156525 5.109830 1.536761 2.584029 0.000000 8.437587 6.962872 1.482571 2.561701 1.542774 3.944716 0.000000 4.697478 2.533056 5.717725 2.590616 3.353563 1.497318 4.725371 0.000000 7.161185 3.108727 5.883462 2.459110 3.420602 1.374964 4.722823 2.577794 0.000000 7.330017 2.479431 7.216379 3.934712 4.776575 2.621465 6.153992 3.274804 1.508914 0.000000 4.114361 1.403469 7.058368 3.962301 4.705216 2.621819 6.131813 1.439267 3.193084 3.221236 0.000000 6.381885 1.475005 7.593568 4.567961 5.189269 3.084334 6.697933 3.059585 2.547394 1.527800 2.474647 0.000000 4.099323 3.760910 5.330373 2.888589 3.366488 2.519328 4.473317 1.432639 3.826332 4.692327 2.419698 4.429177 0.000000 2.789256 2.338995 7.876325 5.072153 5.710902 3.904577 7.057286 2.497165 4.602112 4.570764 1.417003 3.625639 2.792043 0.000000 10.012863 9.255170 1.477684 4.988500 3.831415 6.348105 2.450040 6.946713 7.146203 8.541396 8.328352 8.992426 6.410619 9.082635 0.000000 9.806319 8.171641 1.476940 4.527239 3.067252 5.530122 2.472639 6.265931 6.037953 7.218135 7.498595 7.592780 6.136359 8.419426 2.443110 0.000000 2.799651 4.224130 6.354828 4.281770 4.658770 3.841655 5.660064 2.508376 5.068745 5.715803 2.830460 5.177284 1.405980 2.442987 7.342733 7.214717 0.000000 1.823250 3.645719 7.566377 5.186701 5.682556 4.364304 6.849470 2.874305 5.360484 5.641977 2.436815 4.830689 2.412719 1.398903 8.643439 8.289289 1.407054 0.000000 6.612691 5.082054 4.123379 1.107384 2.191579 2.196892 2.772987 2.783054 3.289700 4.710029 4.171098 5.261719 2.638213 5.071082 4.999070 5.053995 3.903820 4.951010 0.000000 7.944592 5.232813 4.188726 1.106331 2.168648 2.158035 2.770903 3.479288 2.508321 4.001556 4.740257 4.956159 3.938205 5.944295 5.157493 4.696228 5.322388 6.170358 1.764898 0.000000 6.602210 5.335691 2.696031 2.209466 1.105574 2.856802 2.164391 3.115191 3.904071 5.112335 4.395542 5.204729 2.828540 5.199671 4.019621 3.313950 3.951970 5.012853 2.583049 3.099946 0.000000 7.929318 5.450114 2.867546 2.168249 1.106601 2.786134 2.194880 3.725571 3.224414 4.427087 4.914887 4.872692 4.056150 6.036746 4.267280 2.836043 5.351186 6.209397 3.087859 2.492763 1.775482 0.000000 8.132546 7.185011 2.097358 2.732425 2.167871 4.186693 1.108594 4.782385 5.141752 6.614733 6.216697 7.134955 4.277826 7.010508 2.573495 3.400112 5.350030 6.636367 2.479099 3.029857 2.546452 3.094306 0.000000 9.302983 7.357598 2.165759 2.822864 2.186470 4.243226 1.124743 5.287119 4.753507 6.195139 6.677724 6.967567 5.245018 7.728423 2.807158 2.761308 6.515902 7.648726 3.142103 2.568616 3.092254 2.516454 1.790409 0.000000 8.172878 4.178095 5.699622 2.535102 3.436649 2.098912 4.495864 3.517840 1.099730 2.195699 4.275122 3.483978 4.611710 5.674903 6.877001 5.769003 5.935450 6.360090 3.436961 2.113010 4.183735 3.131999 4.997422 4.272625 0.000000 7.541505 2.670677 8.048717 4.503276 5.572792 3.222028 6.877569 3.778577 2.167254 1.109202 3.558442 2.153879 5.176091 4.801016 9.309392 8.145905 6.112511 5.929959 5.122369 4.462496 5.949615 5.339124 7.228879 6.852483 2.700916 0.000000 8.324952 3.416865 7.443997 4.516475 5.159435 3.404918 6.470170 4.227403 2.141707 1.110145 4.229469 2.155785 5.613106 5.564098 8.780510 7.235432 6.685942 6.643067 5.421023 4.420395 5.590063 4.592193 7.073720 6.393102 2.386004 1.770182 0.000000 6.924219 2.043622 8.610999 5.648404 6.246453 4.171608 7.752382 4.106432 3.497554 2.183418 3.305186 1.102491 5.447453 4.228244 10.027194 8.516712 6.069680 5.538392 6.349721 5.972079 6.257140 5.851965 8.222932 7.986756 4.321382 2.513165 2.462935 0.000000 6.331739 2.120827 6.960191 4.417081 4.707446 3.071180 6.238698 3.003785 2.772343 2.185445 2.645776 1.107184 4.228566 3.733072 8.403088 6.861125 4.993591 4.773382 5.189374 4.923873 4.600328 4.296039 6.764024 6.603503 3.662882 3.087202 2.567191 1.803994 0.000000 4.932362 4.687061 4.433412 2.446621 2.727632 2.705699 3.574375 2.182642 4.080196 5.203004 3.420401 5.166092 1.091478 3.882916 5.409583 5.398476 2.132821 3.385808 1.997779 3.503222 2.215959 3.625035 3.253010 4.405428 4.649729 5.734218 6.034951 6.234654 4.893216 0.000000 2.948326 2.480792 8.902530 6.050748 6.708081 4.774374 8.095436 3.467552 5.264373 4.937613 2.158243 3.818448 3.884190 1.092644 10.138616 9.372637 3.443782 2.185190 6.100664 6.864685 6.212156 6.945472 8.085142 8.737995 6.356955 5.052589 5.881148 4.145851 4.043725 4.975284 0.000000 9.613406 9.290386 2.122549 4.996947 4.047979 6.396290 2.675263 6.861123 7.332645 8.771744 8.256464 9.198228 6.150063 8.903808 1.104782 3.397471 6.973605 8.334481 4.762994 5.243782 4.140203 4.722629 2.315246 3.156116 7.137682 9.465312 9.135347 10.268573 8.675530 5.088663 9.983911 0.000000 10.868755 9.751104 2.181690 5.293309 4.284068 6.721833 2.799257 7.508422 7.370037 8.784380 8.914539 9.402109 7.105164 9.774267 1.120960 2.789818 8.137295 9.423519 5.350629 5.226091 4.714564 4.612449 2.988777 2.693901 6.938721 9.505207 8.942801 10.422253 8.877480 6.106671 10.826648 1.800042 0.000000 10.507012 9.974065 2.122357 5.919104 4.632661 7.193765 3.403980 7.699434 7.998568 9.337926 9.032581 9.685191 7.109576 9.718911 1.104871 2.670794 7.940863 9.228401 5.965590 6.155729 4.656168 4.962680 3.583496 3.818106 7.770711 10.165289 9.539688 10.694642 9.006120 6.140440 10.758035 1.787517 1.799306 0.000000 9.242350 7.350977 2.128959 4.209781 2.732028 4.947173 2.743787 5.640012 5.380704 6.431835 6.764760 6.696191 5.663617 7.710096 3.399000 1.102661 6.748986 7.697727 4.898486 4.479986 2.879566 2.215991 3.754690 3.128538 5.217061 7.420862 6.415441 7.576657 5.901228 5.086683 8.607519 4.228494 3.822731 3.649125 0.000000 10.346435 9.019083 2.117047 5.551365 4.045256 6.511008 3.417742 7.124184 7.054989 8.180798 8.312368 8.446060 6.891726 9.141808 2.643381 1.104537 7.852691 8.933306 6.019821 5.782628 4.093670 3.834717 4.206167 3.771954 6.831917 9.143347 8.177007 9.340091 7.637175 6.151912 10.081858 3.642416 3.075725 2.390733 1.782202 0.000000 10.634485 8.588306 2.176690 4.781072 3.513930 5.838747 2.796537 6.785987 6.148894 7.329947 8.032361 7.897722 6.804912 9.068225 2.803672 1.121466 7.984076 9.039491 5.373709 4.687055 4.042817 3.148095 3.767280 2.613210 5.685269 8.211129 7.231129 8.790999 7.246747 6.068311 10.009281 3.819709 2.687349 3.140878 1.801246 1.800774 0.000000 2.942968 5.316216 6.394476 4.856164 5.072762 4.695891 5.836851 3.491267 5.993389 6.747882 3.923243 6.248907 2.178942 3.435705 7.217368 7.386477 1.092837 2.181418 4.319194 5.900619 4.288085 5.877460 5.380648 6.768155 6.782862 7.153993 7.700044 7.149303 6.008137 2.458041 4.354474 6.726585 8.076446 7.747197 7.042339 7.930584 8.219424 0.000000 C15H20ClNO 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 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:15,16,5,10,4,9,17,13,7,12,14,6,18,8,11,1,3,2/E:(1,2)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3/rA:38ClONCCC3CC3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s6;s9;s2s8;s2s10;s8;s11;s3;s3;s13;s1s14s17;s4;s4;s5;s5;s7;s7;s9;s10;s10;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4606444 0.1813453 0.1380446 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= 11628 NPrTT= 57728 LenC2= 10093 LenP2D= 32033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1172.22080115122 -1172.31473630761 -0.093935156394 -1172.52033485758 -0.205598549968 -1172.51901235381 0.001322503769 -1172.53555879729 -0.016546443472 -1172.53613031620 -0.000571518912 -1172.53616051843 -0.000030202236 -1172.53616557932 -0.000005060891 -1172.53612424933 0.000041329996 -1172.53612391558 0.000000333750 -1172.53612453461 -0.000000619033 -1172.53612469322 -0.000000158609 -1172.53612471109 -0.000000017872 -1172.53612471183 -0.000000000739 -1172.53612471193 -0.000000000098 -1172.53612471193 -0.000000000004 -1172.53612471 16 1.167557067946e+03 -5.490963049523e+03 1.780265466516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790238. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.84D+02 1.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.17D+02 1.67D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.83D-01 9.77D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.01D-04 2.84D-03. 63 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.79D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.28D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.27D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.476 -22.553 229.675 14.303 3.674 116.887 352.922 -55.954 455.133 36.522 6.231 191.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2834.700S Sat May 6 18:26:47 2017 -100.69867 -18.78979 -13.98807 -9.97343 -9.96464 -9.95833 -9.92838 -9.92231 -9.91848 -9.91433 -9.91287 -9.91254 -9.91194 -9.90915 -9.90821 -9.90664 -9.90203 -9.89337 -9.17768 -7.00340 -6.98979 -6.98936 -0.96876 -0.83367 -0.80629 -0.76742 -0.74844 -0.71531 -0.69157 -0.68174 -0.64816 -0.63454 -0.62163 -0.59504 -0.56014 -0.54334 -0.53037 -0.51329 -0.50480 -0.46115 -0.45144 -0.43509 -0.42826 -0.42160 -0.41615 -0.40655 -0.40046 -0.39649 -0.38254 -0.37299 -0.37021 -0.36102 -0.34965 -0.34824 -0.34166 -0.33784 -0.33413 -0.32604 -0.32247 -0.31712 -0.30742 -0.30193 -0.29200 -0.28343 -0.27942 -0.26496 -0.25791 -0.24350 -0.21159 -0.19092 -0.15920 -0.06706 -0.04089 -0.01096 0.00769 0.05374 0.07030 0.07838 0.08377 0.09783 0.10273 0.10612 0.11123 0.11513 0.11981 0.12367 0.12879 0.13868 0.14414 0.14786 0.15109 0.15792 0.15987 0.16626 0.16902 0.17806 0.17859 0.18042 0.18885 0.19360 0.19457 0.20444 0.21460 0.21722 0.22285 0.23528 0.23695 0.24150 0.24413 0.25566 0.26123 0.26397 0.27851 0.28517 0.29169 0.29789 0.30161 0.30661 0.31430 0.31996 0.32835 0.33414 0.34078 0.34317 0.34821 0.35916 0.36271 0.36795 0.36994 0.37991 0.38346 0.38937 0.40556 0.41112 0.41130 0.41555 0.42197 0.42854 0.43704 0.44144 0.45238 0.46225 0.48077 0.49606 0.50143 0.51654 0.52610 0.54383 0.55768 0.56468 0.58945 0.59337 0.59613 0.60766 0.62444 0.64947 0.68167 0.69037 0.70277 0.70841 0.74518 0.76868 0.79268 0.79914 0.81890 0.83978 0.85833 0.86460 0.87560 0.89856 0.90483 0.92327 0.93389 0.94737 0.97495 0.98249 1.00137 1.00757 1.01897 1.03077 1.03249 1.04206 1.04960 1.07159 1.07380 1.10188 1.10632 1.12183 1.12221 1.13292 1.14657 1.16043 1.17332 1.18599 1.21535 1.22765 1.24355 1.26908 1.31019 1.33436 1.37207 1.39272 1.44545 1.47283 1.53608 1.76704 5.87963 5.91246 5.91491 8.81503 22.31840 22.47582 22.51776 22.53275 22.57147 22.57359 22.57976 22.59531 22.63141 22.66055 22.67617 22.69319 22.70465 22.74436 22.78121 31.53293 41.55886 217.71705 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 34 35 36 37 38 Cl O N C 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 H H H H H H -0.062230 -0.268442 -0.077647 -0.601365 -0.408038 0.413984 -0.337502 0.216340 -0.361004 -0.410800 0.175213 -0.340309 -0.354816 -0.354407 -0.614978 -0.626753 -0.305792 -0.091901 0.215115 0.211415 0.237486 0.221863 0.207145 0.172753 0.214229 0.241221 0.203947 0.225599 0.211149 0.242825 0.279587 0.224853 0.185533 0.222369 0.235109 0.220602 0.183084 0.254561 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 Cl O N C C C C C C C C C C C C C C C -0.062230 -0.268442 -0.077647 -0.174835 0.051311 0.413984 0.042397 0.216340 -0.146775 0.034368 0.175213 0.096438 -0.111991 -0.074820 0.017778 0.012041 -0.051231 -0.091901 0.00000 -1.52115047e+00 1.13023917e+00 2.89836697e-02 2.20476349e+02 -2.25533959e+01 2.29674995e+02 1.43030816e+01 3.67426862e+00 1.16886658e+02 -11.4891 -6.1935 0.0009 0.0015 0.0020 5.0334 19.0353 27.6400 32.2992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9525 27.3770 32.2647 59.5404 78.3251 95.5638 146.6180 155.8567 176.3570 190.1404 223.3343 231.5808 241.8955 260.3117 283.5679 301.1071 320.3090 342.0466 349.7320 380.7192 422.4439 430.7192 459.1464 464.9953 475.4683 552.7288 579.5705 603.9995 625.3767 676.6943 683.4611 737.3298 760.5041 798.1130 806.0564 816.0548 825.4159 854.3561 878.5479 880.3650 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