Gaussian 09 GINC-BORG1-14 MANUEL (THF)2-H+ AS64L-G09RevD.01 23-May-2014 Gaussian 09 24-Apr-2013 AS64L-G09RevD.01 75 75 C1[X(C8H17O2)] C1[X(C8H17O2)] RM06 Gen FOpt #p opt freq gen integral=grid=ultrafine m06 scfcyc=40 128.08440000000002 1 1 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l1.exe "/scratch/THF2H+_conf2.com.manuel/Gau-19063.inp" -scrdir="/scratch/THF2H+_conf2.com.manuel/" nprocshared=8 mem=32GB #p opt freq gen integral=grid=ultrafine m06 scfcyc=40 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-54,75=-5/1,2,3 4//1 5/5=2,7=40,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-54,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=40,38=5/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 (THF)2-H+ 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 12 12 12 16 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 1 1 0 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 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l101.exe) Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 14 15 15 16 16 16 17 17 17 20 20 20 23 23 2 5 7 8 3 9 10 4 11 12 5 14 6 13 15 16 23 17 18 19 20 21 22 23 24 25 26 27 1.5264 1.5116 1.0926 1.096 1.513 1.0963 1.0925 1.4702 1.0951 1.0944 1.4665 1.1927 1.0924 1.0984 1.1926 1.4665 1.4703 1.4305 1.0984 1.0924 1.5264 1.0926 1.096 1.6483 1.0963 1.0925 1.0951 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 7 1 1 1 3 3 9 2 2 2 4 4 11 3 3 5 1 1 1 4 4 6 14 14 16 15 15 15 17 17 18 16 16 16 20 20 21 17 17 17 23 23 24 15 15 15 20 20 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 7 8 7 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 14 14 4 6 13 6 13 13 16 23 23 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 26 27 26 27 27 102.4222 113.2077 110.8562 111.9174 110.3454 108.0525 102.4331 110.6915 113.1265 110.7104 111.891 107.9669 104.5577 114.954 113.1188 107.4056 106.5687 109.6128 110.1086 113.0889 115.495 103.848 115.2192 112.2637 107.1855 107.8439 109.9325 115.4925 113.0865 110.1084 102.6057 107.8432 107.1847 100.6826 127.2502 109.9332 104.6392 126.4287 91.2908 113.2072 110.8568 108.0524 91.9893 110.6911 113.1264 111.308 120.8885 107.9669 95.6893 107.4046 106.5675 153.8474 74.0502 109.6136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 4 4 14 14 15 15 26 26 -1 -2 177.011 estimate D2E/DX2|estimate D2E/DX2 182.3784 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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 2 2 11 11 12 12 3 3 3 14 14 14 3 3 5 5 14 14 14 23 23 23 14 14 14 16 16 16 15 15 15 18 18 18 19 19 19 16 16 16 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 3 9 10 3 9 10 3 9 10 4 6 13 4 6 13 4 6 13 4 11 12 4 11 12 4 11 12 5 14 5 14 5 14 1 6 13 1 6 13 16 23 16 23 17 18 19 17 18 19 20 26 27 20 26 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 26 27 15 26 27 15 26 27 -40.6735 77.3854 -161.2918 -161.358 -43.2991 78.0237 77.0301 -164.9111 -43.5883 34.9243 151.8268 -81.3035 156.4965 -86.6009 40.2688 -83.1421 33.7605 160.6302 30.9073 148.4056 -84.6376 -87.1381 30.3601 157.3169 152.3763 -90.1254 36.8314 -9.4925 121.3791 -132.0545 -1.1829 110.5405 -118.5878 -16.1487 -138.5323 103.145 -145.7364 91.8799 -26.4428 -157.9253 73.7304 -29.5755 -157.9198 -132.1915 -26.4361 91.8867 -2.6094 103.146 -138.5312 166.3845 -1.1905 -118.5953 35.5185 -132.0565 110.5387 -35.6682 98.6766 -147.6281 -146.8731 -12.5283 101.167 87.7259 -137.9293 -24.2341 54.9574 168.6475 -70.0301 -86.2824 27.4076 148.73 152.1056 -94.2043 27.118 -51.699 100.5385 -157.337 -164.8423 -12.6048 89.5198 66.9034 -140.8591 -38.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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. NBasis= 233 RedAO= T EigKep= 2.58D-03 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00236 0.00327 0.00488 0.00719 0.01164 0.01516 0.02177 0.02619 0.02943 0.03307 0.04220 0.04741 0.04860 0.04884 0.05058 0.05199 0.05262 0.05455 0.05539 0.05753 0.05812 0.05986 0.06101 0.06158 0.06333 0.06653 0.06804 0.06852 0.07206 0.07266 0.08091 0.08748 0.08839 0.08872 0.08987 0.09021 0.09065 0.09660 0.10056 0.10868 0.11279 0.11312 0.19028 0.19457 0.20582 0.21052 0.24325 0.24967 0.27071 0.27550 0.28194 0.29016 0.30395 0.31768 0.33841 0.33867 0.33989 0.34050 0.34090 0.34131 0.34155 0.34209 0.34306 0.34335 0.34352 0.34397 0.34510 0.34519 0.34527 0.34543 0.34552 0.35252 0.35415 0.38365 -1.01614634e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.88452 2.85630 2.06500 2.07174 2.85858 2.07253 2.06502 2.78100 2.06946 2.06793 2.77779 2.25364 2.06455 2.07562 2.25754 2.78145 2.77651 2.85874 2.06959 2.06797 2.88459 2.07247 2.06502 2.85590 2.06502 2.07182 2.07573 2.06462 1.78792 1.97556 1.93443 1.95225 1.92728 1.88595 1.78733 1.93119 1.97466 1.93161 1.95291 1.88581 1.82310 2.00585 1.97654 1.87522 1.85870 1.91347 1.92025 1.99704 1.99540 1.81300 2.01129 1.96230 1.86758 1.87689 1.92226 1.99344 2.00855 1.92054 1.82306 1.87563 1.85838 2.00524 1.97652 1.91405 1.78795 1.93153 1.95269 1.93110 1.97464 1.88562 1.78686 1.97572 1.93464 1.95272 1.92702 1.88636 1.81195 1.87870 1.86761 1.96058 2.01183 1.92279 3.15291 3.13592 -0.71509 1.34408 -2.82015 -2.82019 -0.76102 1.35793 1.34084 -2.88318 -0.76422 0.60400 2.64099 -1.41994 2.72515 -1.52105 0.70121 -1.45700 0.57999 2.80224 0.55218 2.60227 -1.46298 -1.50670 0.54339 2.76133 2.67222 -1.56088 0.65706 -0.18232 2.09215 -2.32025 -0.04578 1.91374 -2.09497 -0.26788 -2.40299 1.81533 -2.54323 1.60484 -0.46001 3.06427 0.81664 -0.98290 3.05265 -2.11781 0.01960 2.06950 0.17219 2.30960 -1.92367 2.56048 0.47892 -1.58751 0.27845 -1.80310 2.41365 -0.54665 1.51242 -2.66694 -2.59690 -0.53782 1.56600 1.46809 -2.75602 -0.65220 0.71586 2.82095 -1.33928 -1.34352 0.76156 2.88452 2.82104 -1.35706 0.76589 -0.61059 1.41406 -2.64720 -2.73152 -0.70687 1.51505 1.44997 -2.80857 -0.58664 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00020 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00004 0.00002 -0.00005 0.00003 -0.00005 0.00008 -0.00003 -0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00004 0.00001 0.00002 0.00021 -0.00007 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00006 0.00001 0.00007 -0.00001 0.00006 0.00002 0.00003 0.00002 -0.00020 -0.00019 -0.00020 0.00050 0.00038 0.00060 0.00048 -0.00025 -0.00030 -0.00028 -0.00017 -0.00021 -0.00019 0.00032 0.00037 0.00031 0.00021 0.00026 0.00020 0.00004 -0.00003 -0.00009 0.00007 0.00000 -0.00005 0.00000 -0.00007 -0.00012 0.00010 0.00009 0.00012 0.00016 0.00016 0.00018 0.00019 0.00019 0.00021 -0.00018 -0.00015 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 -0.00014 -0.00015 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00013 -0.00015 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00004 0.00003 -0.00004 0.00004 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00010 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00017 -0.00015 -0.00015 -0.00016 -0.00014 -0.00015 -0.00016 -0.00014 -0.00014 0.00018 0.00017 0.00016 0.00019 0.00019 0.00018 0.00017 0.00017 0.00016 -0.00029 -0.00040 -0.00031 -0.00042 -0.00031 -0.00041 0.00029 0.00029 0.00030 0.00025 0.00025 0.00026 -0.00011 0.00001 -0.00012 0.00000 -0.00002 -0.00002 -0.00003 -0.00012 -0.00012 -0.00013 -0.00006 -0.00006 -0.00004 0.00003 0.00003 0.00005 0.00016 0.00022 0.00019 0.00017 0.00022 0.00020 0.00017 0.00023 0.00020 -0.00015 -0.00020 -0.00022 -0.00021 -0.00026 -0.00028 -0.00016 -0.00021 -0.00024 0.00007 0.00008 0.00005 0.00012 0.00013 0.00010 0.00013 0.00014 0.00012 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00014 0.00000 0.00000 -0.00010 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00033 -0.00023 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00004 0.00005 0.00004 0.00005 -0.00002 0.00002 -0.00002 0.00004 -0.00006 -0.00001 -0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00000 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00023 -0.00017 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00004 0.00003 0.00004 -0.00019 -0.00017 -0.00018 -0.00019 -0.00016 -0.00018 -0.00019 -0.00017 -0.00018 0.00016 0.00019 0.00015 0.00017 0.00020 0.00015 0.00015 0.00018 0.00013 -0.00029 -0.00034 -0.00030 -0.00035 -0.00031 -0.00035 0.00031 0.00031 0.00032 0.00005 0.00005 0.00006 0.00040 0.00039 0.00048 0.00047 -0.00027 -0.00032 -0.00031 -0.00028 -0.00033 -0.00032 0.00026 0.00030 0.00027 0.00024 0.00029 0.00026 0.00020 0.00019 0.00011 0.00023 0.00022 0.00014 0.00017 0.00016 0.00008 -0.00005 -0.00010 -0.00011 -0.00004 -0.00009 -0.00009 0.00002 -0.00003 -0.00003 -0.00011 -0.00008 -0.00011 -0.00005 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 2.88452 2.85632 2.06500 2.07174 2.85858 2.07253 2.06502 2.78096 2.06945 2.06793 2.77779 2.25378 2.06455 2.07562 2.25744 2.78150 2.77652 2.85876 2.06959 2.06797 2.88457 2.07248 2.06503 2.85589 2.06503 2.07181 2.07572 2.06462 1.78794 1.97556 1.93442 1.95225 1.92728 1.88594 1.78730 1.93120 1.97465 1.93161 1.95292 1.88582 1.82311 2.00585 1.97651 1.87524 1.85872 1.91345 1.92025 1.99737 1.99517 1.81304 2.01126 1.96230 1.86759 1.87687 1.92226 1.99347 2.00853 1.92052 1.82307 1.87561 1.85834 2.00521 1.97656 1.91409 1.78800 1.93151 1.95271 1.93108 1.97468 1.88555 1.78685 1.97569 1.93470 1.95270 1.92705 1.88634 1.81195 1.87874 1.86760 1.96052 2.01184 1.92280 3.15313 3.13576 -0.71506 1.34410 -2.82012 -2.82017 -0.76101 1.35795 1.34088 -2.88314 -0.76418 0.60381 2.64082 -1.42012 2.72497 -1.52120 0.70103 -1.45719 0.57982 2.80206 0.55234 2.60246 -1.46284 -1.50653 0.54359 2.76148 2.67237 -1.56070 0.65719 -0.18262 2.09181 -2.32056 -0.04613 1.91343 -2.09533 -0.26757 -2.40268 1.81565 -2.54318 1.60490 -0.45995 3.06466 0.81703 -0.98242 3.05313 -2.11808 0.01927 2.06920 0.17191 2.30927 -1.92399 2.56073 0.47923 -1.58723 0.27869 -1.80281 2.41391 -0.54646 1.51261 -2.66683 -2.59666 -0.53760 1.56615 1.46826 -2.75586 -0.65212 0.71581 2.82084 -1.33939 -1.34356 0.76147 2.88443 2.82106 -1.35709 0.76587 -0.61070 1.41398 -2.64731 -2.73157 -0.70689 1.51500 1.44994 -2.80857 -0.58667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001719 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.194355e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 14 15 15 16 16 16 17 17 17 20 20 20 23 23 2 5 7 8 3 9 10 4 11 12 5 14 6 13 15 16 23 17 18 19 20 21 22 23 24 25 26 27 1.5264 1.5115 1.0928 1.0963 1.5127 1.0967 1.0928 1.4716 1.0951 1.0943 1.4699 1.1926 1.0925 1.0984 1.1946 1.4719 1.4693 1.5128 1.0952 1.0943 1.5265 1.0967 1.0928 1.5113 1.0928 1.0964 1.0984 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 3 3 9 2 2 2 4 4 11 3 3 5 1 1 1 4 4 6 14 14 16 15 15 15 17 17 18 16 16 16 20 20 21 17 17 17 23 23 24 15 15 15 20 20 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 7 8 7 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 14 14 4 6 13 6 13 13 16 23 23 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 26 27 26 27 27 102.4404 113.1915 110.8346 111.8557 110.4249 108.057 102.4063 110.6491 113.1395 110.673 111.8934 108.0489 104.4561 114.9269 113.2472 107.4419 106.4958 109.6336 110.0223 114.4222 114.3281 103.8775 115.2383 112.4313 107.0043 107.5382 110.1373 114.2156 115.0812 110.0387 104.4538 107.4656 106.4773 114.892 113.2461 109.6669 102.4417 110.6688 111.881 110.6441 113.1384 108.0378 102.3796 113.2005 110.8467 111.8827 110.4101 108.0806 103.8171 107.6413 107.0061 112.333 115.2693 110.1677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 4 14 15 26 -1 180.6482 -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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 2 2 11 11 12 12 3 3 3 14 14 14 3 3 5 5 14 14 14 23 23 23 14 14 14 16 16 16 15 15 15 18 18 18 19 19 19 16 16 16 21 21 21 22 22 22 17 17 17 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 3 9 10 3 9 10 3 9 10 4 6 13 4 6 13 4 6 13 4 11 12 4 11 12 4 11 12 5 14 5 14 5 14 1 6 13 1 6 13 16 23 16 23 17 18 19 17 18 19 20 26 27 20 26 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 26 27 15 26 27 15 26 -40.9717 77.0101 -161.5828 -161.5853 -43.6035 77.8036 76.8244 -165.1939 -43.7867 34.6069 151.3176 -81.3565 156.1398 -87.1495 40.1764 -83.4799 33.2308 160.5567 31.6375 149.0989 -83.8227 -86.3273 31.1341 158.2125 153.107 -89.4316 37.6468 -10.4464 119.8712 -132.9407 -2.6231 109.6492 -120.0332 -15.3485 -137.6814 104.0109 -145.7163 91.9508 -26.3569 175.5696 46.7898 -56.316 174.9042 -121.3416 1.1227 118.5739 9.866 132.3304 -110.2184 146.7044 27.4404 -90.9574 15.954 -103.31 138.2922 -31.321 86.6554 -152.8043 -148.7912 -30.8149 89.7254 84.1153 -157.9084 -37.368 41.0159 161.6284 -76.7352 -76.9781 43.6344 165.2708 161.6336 -77.7539 43.8825 -34.9841 81.0195 -151.6736 -156.5046 -40.5009 86.806 83.0773 -160.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 6 7 8 9 10 11 12 13 14 18 19 21 22 24 25 26 27 6-31g(d,p) 4 15 6-31+g(d) 1 2 3 5 16 17 20 23 6-31g(d) 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 27 27 27 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 0 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526445 0.000000 2.369340 1.513026 0.000000 2.344463 2.359904 1.470242 0.000000 1.511576 2.368032 2.407210 1.466470 0.000000 2.210300 3.333356 3.228071 2.071379 1.092427 0.000000 1.092587 2.199592 3.348760 3.294917 2.170608 2.751903 0.000000 1.095965 2.173103 2.753374 2.787055 2.153591 2.429942 1.771166 0.000000 2.171320 1.096345 2.159738 2.843450 2.753687 3.825910 2.461151 3.072075 0.000000 2.198573 1.092547 2.171535 3.294376 3.346639 4.210409 2.700495 2.463792 1.770481 0.000000 3.322056 2.210558 1.095100 2.079448 3.196129 4.063893 4.196598 3.826230 2.421349 2.773750 0.000000 2.848450 2.187952 1.094360 2.068062 3.039446 3.613748 3.898078 2.806969 3.065968 2.435192 1.789247 0.000000 2.179291 2.808395 2.997495 2.084242 1.098365 1.793853 2.437846 3.064367 2.758109 3.861551 3.517918 3.848725 0.000000 3.377580 3.224319 2.227021 1.192737 2.253642 2.761181 4.196859 3.949422 3.388477 4.202643 2.266277 2.910022 2.366924 0.000000 4.503832 4.242546 3.229142 2.384069 3.322646 3.751143 5.239963 5.133315 4.207200 5.210325 2.921112 3.902439 3.159817 1.192579 0.000000 5.182111 5.244327 4.451209 3.322620 3.787529 3.959969 5.743347 5.848769 5.122421 6.292785 4.294147 5.153306 3.362471 2.253501 1.466489 0.000000 6.395638 6.408589 5.397713 4.314748 4.990116 5.020274 7.048867 6.943523 6.372200 7.407896 5.144596 5.926442 4.716450 3.221696 2.261105 1.430506 0.000000 4.856587 5.226126 4.509819 3.159713 3.362355 3.253901 5.393700 5.412288 5.253499 6.284861 4.614602 5.121247 3.047868 2.366786 2.084249 1.098363 1.958381 0.000000 5.263133 5.293185 4.759385 3.751185 3.960081 4.278599 5.649664 6.079309 4.957464 6.359613 4.556258 5.617827 3.254117 2.761089 2.071383 1.092424 2.265294 1.793859 0.000000 6.803784 6.473959 5.313561 4.583941 5.574823 5.819841 7.549179 7.363288 6.397659 7.371738 4.784342 5.793453 5.371681 3.436105 2.314956 2.340962 1.526444 3.177423 2.995593 0.000000 6.793173 6.946766 5.863019 4.691002 5.355533 5.179113 7.493346 7.198688 7.053759 7.922280 5.732035 6.235939 5.236935 3.740302 2.992903 2.257506 1.092589 2.301513 3.189746 2.199587 0.000000 6.989819 7.050667 6.189433 5.088727 5.563383 5.598125 7.517604 7.627236 6.882500 8.088265 5.917823 6.822385 5.099611 3.990847 3.008146 1.821570 1.095964 2.361175 2.167568 2.173109 1.771166 0.000000 5.538249 5.139805 3.835375 3.229097 4.451175 4.759276 6.407306 5.987801 5.250436 5.966330 3.371568 4.194201 4.509891 2.226878 1.470257 2.407234 2.285080 2.997518 3.228079 1.648296 2.750364 3.262015 0.000000 7.707441 7.376185 6.116870 5.418428 6.479858 6.637723 8.506000 8.180137 7.374296 8.227901 5.582089 6.459032 6.365235 4.333174 3.297748 3.305800 2.171315 3.995025 4.022492 1.096346 2.393259 2.750146 2.287398 0.000000 7.178381 6.725641 5.694205 5.098350 6.015394 6.394503 7.838569 7.855389 6.475458 7.618280 5.033542 6.301022 5.653777 3.919166 2.736600 2.710015 2.198571 3.726987 2.977638 1.092547 3.071829 2.393569 2.399902 1.770482 0.000000 5.228015 4.816314 3.371454 2.921015 4.294048 4.556132 6.202992 5.502541 5.138480 5.529073 3.034267 3.465954 4.614596 2.266163 2.079445 3.196152 3.167781 3.517946 4.063896 2.675184 3.377061 4.216289 1.095096 3.081054 3.464668 0.000000 6.101307 5.457998 4.194313 3.902462 5.153343 5.617778 6.940648 6.626042 5.429251 6.210974 3.466172 4.602746 5.121365 2.909912 2.068059 3.039441 2.891105 3.848723 3.613720 1.709717 3.519103 3.678746 1.094359 2.276140 2.022203 1.789252 0.000000 C8H17O2(1+) 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 0 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2719275 0.5801977 0.5251505 -19.44589 -19.44056 -10.46228 -10.46087 -10.45691 -10.45676 -10.42300 -10.39554 -10.39532 -10.38933 -1.27652 -1.24810 -0.97761 -0.96001 -0.92260 -0.91655 -0.79399 -0.77917 -0.76276 -0.75990 -0.73886 -0.67763 -0.67268 -0.66828 -0.62752 -0.61902 -0.61281 -0.59898 -0.59277 -0.58150 -0.56326 -0.53194 -0.52373 -0.51903 -0.51277 -0.50146 -0.48885 -0.47356 -0.45977 -0.41795 -0.11076 -0.08742 -0.06632 -0.04650 -0.04170 -0.03873 -0.03051 -0.01942 -0.00718 -0.00014 0.00604 0.01352 0.01387 0.01658 0.02763 0.03988 0.04101 0.04669 0.05584 0.06154 0.06949 0.08260 0.09122 0.10949 0.11405 0.11983 0.13008 0.13753 0.13966 0.15864 0.17595 0.19240 0.19891 0.21386 0.26618 0.36691 0.39020 0.39585 0.40352 0.41356 0.42385 0.42681 0.44376 0.47539 0.48220 0.49875 0.51567 0.52709 0.53229 0.54571 0.58167 0.60069 0.61585 0.62021 0.62373 0.63825 0.64411 0.64679 0.65257 0.67080 0.67610 0.68232 0.69105 0.70310 0.71542 0.72709 0.73791 0.74334 0.75072 0.75395 0.76646 0.77703 0.81588 0.83033 0.86185 0.92742 0.95301 0.96705 0.99106 1.00435 1.02120 1.03230 1.04415 1.09914 1.13456 1.16140 1.19797 1.25134 1.29198 1.32363 1.35289 1.36370 1.36888 1.40136 1.41079 1.45415 1.48732 1.49473 1.53172 1.53328 1.55965 1.58360 1.60687 1.60979 1.62554 1.65723 1.67626 1.69969 1.70377 1.72294 1.73349 1.74083 1.74979 1.77020 1.78176 1.78619 1.79411 1.80832 1.82378 1.83452 1.84336 1.85737 1.88744 1.90050 1.92587 1.96143 1.97514 1.99302 2.02170 2.04637 2.04740 2.06879 2.07416 2.13121 2.15955 2.17055 2.17631 2.19422 2.21147 2.21500 2.22557 2.26636 2.28049 2.29215 2.31091 2.32011 2.34915 2.36712 2.39342 2.39992 2.42240 2.44475 2.47142 2.50974 2.51629 2.53231 2.54783 2.56423 2.57282 2.57809 2.60824 2.62124 2.63123 2.64158 2.65770 2.67352 2.69600 2.70237 2.75216 2.77223 2.79385 2.81013 2.82829 2.84287 2.85595 2.90411 3.07769 3.07789 3.09027 3.12455 3.13207 3.13603 3.14473 3.16950 3.22777 3.23150 3.23924 3.28907 3.30839 3.32133 3.33577 3.36084 3.67710 1-A. 0.3370 0.1379 0.2851 0.4625 -23.8966 -49.9323 -57.8446 -0.5978 0.6918 1.0399 19.9946 -6.0411 -13.9534 -0.5978 0.6918 1.0399 5.4102 -0.6467 1.1944 -1.3578 -5.8208 4.5761 1.8848 1.8152 -1.7316 0.9318 -1889.0095 -390.3102 -147.0078 -26.2433 6.4568 0.4077 3.7662 7.8546 1.4109 -390.6474 -375.5959 -82.5610 -2.6782 4.4317 2.1773 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 0 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526422 0.000000 2.368620 1.512696 0.000000 2.347573 2.359120 1.471644 0.000000 1.511486 2.368246 2.409933 1.469941 0.000000 2.210511 3.331857 3.224729 2.072098 1.092511 0.000000 1.092751 2.199501 3.348706 3.296820 2.169893 2.754908 0.000000 1.096320 2.173080 2.750643 2.793993 2.154780 2.429562 1.771636 0.000000 2.171059 1.096735 2.159273 2.834926 2.750092 3.822705 2.461965 3.072574 0.000000 2.198877 1.092762 2.171436 3.296826 3.347793 4.209964 2.699264 2.464890 1.771891 0.000000 3.324063 2.209951 1.095112 2.081138 3.204610 4.066408 4.200127 3.824137 2.423014 2.768922 0.000000 2.841704 2.189170 1.094300 2.068277 3.034327 3.598938 3.892346 2.796152 3.068741 2.440678 1.789437 0.000000 2.181278 2.811181 3.003664 2.083315 1.098372 1.796174 2.439121 3.066651 2.756854 3.864169 3.532601 3.847891 0.000000 3.371785 3.224244 2.244827 1.192576 2.242168 2.747983 4.185087 3.950947 3.375575 4.208270 2.293858 2.932269 2.343597 0.000000 4.478997 4.253989 3.286508 2.387171 3.272962 3.689466 5.193587 5.124229 4.196761 5.238470 3.015925 3.978301 3.073158 1.194640 0.000000 5.232529 5.365060 4.487877 3.273752 3.800171 3.844531 5.851760 5.808742 5.347703 6.400389 4.407480 5.086445 3.512160 2.244114 1.471878 0.000000 6.451670 6.458449 5.338991 4.265918 5.067757 5.035846 7.183640 6.906568 6.522105 7.419812 5.116802 5.745582 4.940420 3.235189 2.359334 1.512780 0.000000 4.751837 5.174423 4.394475 2.993944 3.254466 3.032391 5.351733 5.213894 5.304515 6.209037 4.581071 4.904666 3.107829 2.291118 2.081694 1.095178 2.209663 0.000000 5.635923 5.781270 5.113612 3.949987 4.223068 4.339973 6.088948 6.344795 5.573810 6.851563 4.981099 5.853687 3.655368 2.923213 2.068255 1.094324 2.189250 1.789877 0.000000 6.752761 6.406840 5.213480 4.498749 5.542668 5.781309 7.524655 7.286435 6.358399 7.288754 4.689786 5.657216 5.385973 3.382098 2.345913 2.369304 1.526460 3.323248 2.845112 0.000000 6.448600 6.525159 5.296907 4.224292 5.109050 4.935321 7.271059 6.734003 6.767594 7.422752 5.191992 5.500386 5.208733 3.395203 2.837988 2.159271 1.096704 2.421259 3.068085 2.171007 0.000000 7.333790 7.430999 6.379935 5.243428 5.892623 5.772028 7.992574 7.806572 7.442003 8.423095 6.168926 6.811722 5.664669 4.215793 3.295912 2.171359 1.092764 2.770327 2.439310 2.198899 1.771743 0.000000 5.522541 5.003317 3.784040 3.296886 4.493013 4.926593 6.342154 6.070315 4.982226 5.834755 3.186797 4.272069 4.439026 2.252558 1.469267 2.409815 2.367105 3.201142 3.038452 1.511277 2.748494 3.346942 0.000000 7.542013 7.124165 5.816599 5.226839 6.390715 6.593383 8.383397 7.986119 7.151152 7.926963 5.242451 6.105794 6.345276 4.201159 3.296654 3.349455 2.199653 4.199092 3.895253 1.092763 2.462211 2.699093 2.170050 0.000000 7.249387 6.859078 5.810118 5.129755 6.041451 6.358920 7.917965 7.902063 6.639933 7.768231 5.205081 6.392013 5.696251 3.952041 2.788526 2.750721 2.173293 3.823989 2.799636 1.096358 3.072789 2.465605 2.154439 1.771941 0.000000 5.404560 4.866471 3.460882 3.119048 4.494518 4.858128 6.343990 5.773312 5.066871 5.586025 2.944147 3.677185 4.703742 2.363380 2.084104 2.999033 2.805631 3.522572 3.847552 2.179929 2.749688 3.859038 1.098429 2.439342 3.066301 0.000000 5.711629 4.941276 3.850682 3.706478 4.872497 5.495794 6.470826 6.356222 4.747394 5.697480 3.011209 4.444824 4.721994 2.751016 2.071570 3.227886 3.332440 4.066089 3.608595 2.210722 3.821450 4.211386 1.092551 2.753308 2.431181 1.796586 0.000000 C8H17O2(1+) 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 0 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2117952 0.5851479 0.5251344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 27 MxSgA2= 27. 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. NBasis= 233 RedAO= T EigKep= 2.79D-03 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.663691192763 -464.748477948753 -0.084786755990 -464.845695821685 -0.097217872932 -464.847868976501 -0.002173154815 -464.848135781607 -0.000266805107 -464.848169662446 -0.000033880838 -464.848177217219 -0.000007554774 -464.848177181949 0.000000035271 -464.848177662465 -0.000000480516 -464.848177678502 -0.000000016037 -464.848177683472 -0.000000004970 -464.848177683513 -0.000000000042 -464.848177683533 -0.000000000019 -464.848177684 13 4.620580225457e+02 -2.246895810860e+03 7.312858061590e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=379042216. IVT= 184255 IEndB= 184255 NGot= 4294967296 MDV= 3923188351 LenX= 3923188351 LenY= 3923128861 Requested convergence on RMS density matrix=1.00D-08 within 40 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32586428e-01 5.42685397e-02 1.12172829e-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 6 6 6 8 6 1 1 1 1 1 1 1 1 1 8 6 6 1 1 6 1 1 6 1 1 1 1 -0.000035344 0.000001988 0.000132526 -0.000102664 -0.000070131 -0.000104995 0.000690319 0.000829688 0.000126076 0.001354149 -0.000226251 -0.000744832 0.000757823 -0.000910700 -0.000416397 -0.000194036 0.000182565 -0.000031563 0.000060778 -0.000106448 0.000034692 0.000122935 0.000113416 -0.000195847 -0.000141298 -0.000128575 0.000197178 0.000092384 0.000090368 -0.000020253 -0.000223222 -0.000028541 0.000144003 0.000049706 -0.000102682 -0.000226924 -0.000076358 0.000146289 0.000225382 -0.002671808 0.001162005 0.002292642 0.021270673 0.011420821 -0.001423000 0.064394187 -0.002339588 -0.049232921 -0.082630304 -0.017965488 0.057961238 0.018026451 -0.008817835 0.007608413 -0.014216749 0.004730175 0.003550904 -0.014291117 -0.024658228 -0.093544691 0.017281210 0.000349878 -0.002326502 -0.032398293 -0.001488571 -0.008624233 -0.018257677 0.004816122 0.092203965 0.002065125 0.000918835 0.001620670 0.019764206 0.010179508 0.003150199 -0.026680204 -0.005370769 -0.018141472 0.045989127 0.027272147 0.005785744 0.093544691 0.022963574 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l716.exe) Closed 1 1 1 -464.968809415563 -464.968818129922 -0.000008714359 -464.968818235437 -0.000000105515 -464.968818282245 -0.000000046808 -464.968818286447 -0.000000004202 -464.968818286834 -0.000000000387 -464.968818286865 -0.000000000032 -464.968818287 7 4.619257057764e+02 -2.244934074235e+03 7.302964334573e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=379042216. IVT= 184255 IEndB= 184255 NGot= 4294967296 MDV= 3923188351 LenX= 3923188351 LenY= 3923128861 Requested convergence on RMS density matrix=1.00D-08 within 40 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l716.exe) PT14112.100S 2014-05-23T09:14:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C O C H H H H H H H H H O C C H H C H H C H H H H -0.299025 -0.302114 -0.027808 -0.597225 -0.014979 0.185779 0.189600 0.183480 0.171294 0.192340 0.174671 0.185711 0.160810 0.587677 -0.600591 -0.012429 -0.304474 0.163738 0.194011 -0.310194 0.196184 0.168830 -0.083216 0.199296 0.207821 0.202314 0.188499 1.00000 -19.44838 -19.44807 -10.46400 -10.46389 -10.46369 -10.46343 -10.39733 -10.39712 -10.39693 -10.39688 -1.27881 -1.25031 -0.97058 -0.95840 -0.92089 -0.91653 -0.79748 -0.76608 -0.76576 -0.76194 -0.74071 -0.68153 -0.67463 -0.67124 -0.62034 -0.61731 -0.60098 -0.59994 -0.58972 -0.57512 -0.55966 -0.53361 -0.52261 -0.51858 -0.51632 -0.51183 -0.49063 -0.49050 -0.47517 -0.46468 -0.10272 -0.06946 -0.05023 -0.04938 -0.04672 -0.03026 -0.02606 -0.01311 -0.01049 -0.00030 0.00597 0.01043 0.01762 0.02448 0.03162 0.04308 0.04760 0.04949 0.05741 0.06960 0.07282 0.07877 0.09267 0.10065 0.10973 0.11571 0.12683 0.12838 0.14840 0.15491 0.16898 0.17799 0.18839 0.23292 0.24468 0.38697 0.39211 0.39414 0.39847 0.41416 0.42170 0.42257 0.44801 0.46550 0.47216 0.50465 0.50899 0.51680 0.52355 0.52784 0.58130 0.59157 0.60283 0.61231 0.62025 0.62495 0.63598 0.63751 0.63986 0.65823 0.67298 0.68699 0.69104 0.70664 0.72173 0.72886 0.74680 0.74772 0.75172 0.75364 0.75560 0.76984 0.77629 0.81663 0.82795 0.95041 0.96846 0.98014 0.98511 1.00780 1.01227 1.01756 1.04293 1.10742 1.11733 1.20844 1.23300 1.25556 1.26660 1.32348 1.35790 1.36217 1.36477 1.38834 1.44527 1.45131 1.45562 1.50196 1.52682 1.54123 1.56422 1.59613 1.59833 1.62445 1.62733 1.67227 1.67721 1.68332 1.70232 1.71571 1.73598 1.74117 1.75508 1.77251 1.77815 1.78038 1.78670 1.79436 1.79702 1.82244 1.83398 1.84609 1.84960 1.91267 1.92664 1.94878 1.96248 1.96352 1.99133 2.04063 2.04763 2.06431 2.06623 2.15108 2.15991 2.17218 2.17794 2.20093 2.21500 2.22212 2.26652 2.26884 2.27817 2.28187 2.30058 2.30483 2.33111 2.33845 2.36478 2.38923 2.43130 2.43453 2.49385 2.50381 2.51273 2.53709 2.55801 2.56920 2.59058 2.60140 2.61593 2.62000 2.62514 2.62977 2.63749 2.66105 2.67072 2.69466 2.74805 2.77423 2.81040 2.82119 2.82892 2.83734 2.84808 2.86269 3.07496 3.07601 3.07984 3.09977 3.13180 3.13324 3.13848 3.14531 3.22207 3.22853 3.22949 3.25377 3.30767 3.30809 3.32873 3.33543 3.66414 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 C C C O C H H H H H H H H H O C C H H C H H C H H H H -0.299393 -0.302260 -0.020437 -0.603596 -0.018151 0.184354 0.191130 0.183573 0.172544 0.193022 0.162986 0.188361 0.171097 0.594145 -0.604547 -0.020331 -0.302540 0.165706 0.187780 -0.299009 0.172776 0.193000 -0.017558 0.190901 0.183605 0.168401 0.184443 1.00000 -2.14852228e-03 -1.68734786e-02 -5.02548158e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0055 -0.0429 0.0000 0.0432 -25.0099 -49.1796 -58.5823 0.0645 -0.1317 0.9376 19.2473 -4.9223 -14.3251 0.0645 -0.1317 0.9376 0.0396 0.5349 0.0054 0.1818 0.0549 0.1185 -0.2826 -0.2341 -0.0251 -0.7120 -1885.1967 -394.9789 -141.2864 4.3879 -0.9290 -1.2401 -1.3599 5.2047 2.9932 -387.0991 -378.3867 -86.2046 8.6607 5.4731 -0.5588 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -464.9688183 7.941E-9 7.921E-6 14.2275483,-3.6243772,-10.6031711,0.0981173,-1.4345029,0.4849048 C01 [X(C8H17O2)] 0.002283 0.016643 0.0026702 0.000004324 0.000002087 -0.000000010 0.000003395 0.000003894 -0.000000801 -0.000000949 -0.000018237 -0.000008407 0.000019073 0.000032447 -0.000005247 -0.000010272 -0.000001656 0.000003416 0.000002126 -0.000000226 -0.000000346 0.000000406 0.000001848 0.000001440 0.000000745 -0.000000600 0.000000905 -0.000000769 0.000001076 -0.000001406 0.000000460 0.000000956 -0.000000929 0.000004690 0.000002757 -0.000004128 0.000002694 -0.000000532 -0.000001476 -0.000001056 0.000000573 0.000000828 -0.000031487 -0.000017340 0.000024415 0.000019820 0.000002887 -0.000009759 -0.000006799 -0.000005670 0.000002692 0.000006331 0.000007791 0.000000397 0.000002196 0.000002481 0.000000240 0.000001432 0.000000627 0.000001043 0.000005590 -0.000007845 0.000008501 -0.000005148 -0.000005028 0.000000436 -0.000002261 -0.000002085 0.000000645 -0.000003178 -0.000004646 -0.000002157 -0.000000285 0.000000875 -0.000004072 -0.000003551 0.000003790 -0.000005025 -0.000007900 -0.000001188 0.000000557 0.000000372 0.000000964 -0.000001751 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-BORG1-14 MANUEL (THF)2-H+ AS64L-G09RevD.01 75 C1[X(C8H17O2)] RM06 Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/ChkBas Freq 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 0 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; (THF)2-H+ Redundant internal coordinates found in file. 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 12 12 12 16 12 1 1 1 1 1 1 1 1 1 16 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 1 1 0 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l101.exe) Structure from the checkpoint file: "/scratch/THF2H+_conf2.com.manuel/Gau-19064.chk" Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 14 15 15 16 16 16 17 17 17 20 20 20 23 23 2 5 7 8 3 9 10 4 11 12 5 14 6 13 15 16 23 17 18 19 20 21 22 23 24 25 26 27 1.5264 1.5115 1.0928 1.0963 1.5127 1.0967 1.0928 1.4716 1.0951 1.0943 1.4699 1.1926 1.0925 1.0984 1.1946 1.4719 1.4693 1.5128 1.0952 1.0943 1.5265 1.0967 1.0928 1.5113 1.0928 1.0964 1.0984 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 5 5 7 1 1 1 3 3 9 2 2 2 4 4 11 3 3 5 1 1 1 4 4 6 14 14 16 15 15 15 17 17 18 16 16 16 20 20 21 17 17 17 23 23 24 15 15 15 20 20 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 7 8 7 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 14 14 4 6 13 6 13 13 16 23 23 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 20 26 27 26 27 27 102.4404 113.1915 110.8346 111.8557 110.4249 108.057 102.4063 110.6491 113.1395 110.673 111.8934 108.0489 104.4561 114.9269 113.2472 107.4419 106.4958 109.6336 110.0223 114.4222 114.3281 103.8775 115.2383 112.4313 107.0043 107.5382 110.1373 114.2156 115.0812 110.0387 104.4538 107.4656 106.4773 114.892 113.2461 109.6669 102.4417 110.6688 111.881 110.6441 113.1384 108.0378 102.3796 113.2005 110.8467 111.8827 110.4101 108.0806 103.8171 107.6413 107.0061 112.333 115.2693 110.1677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 4 4 14 14 15 15 26 26 -1 -2 180.6482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6751 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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 2 2 11 11 12 12 3 3 3 14 14 14 3 3 5 5 14 14 14 23 23 23 14 14 14 16 16 16 15 15 15 18 18 18 19 19 19 16 16 16 21 21 21 22 22 22 17 17 17 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 3 9 10 3 9 10 3 9 10 4 6 13 4 6 13 4 6 13 4 11 12 4 11 12 4 11 12 5 14 5 14 5 14 1 6 13 1 6 13 16 23 16 23 17 18 19 17 18 19 20 26 27 20 26 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 26 27 15 26 27 15 26 27 -40.9717 77.0101 -161.5828 -161.5853 -43.6035 77.8036 76.8244 -165.1939 -43.7867 34.6069 151.3176 -81.3565 156.1398 -87.1495 40.1764 -83.4799 33.2308 160.5567 31.6375 149.0989 -83.8227 -86.3273 31.1341 158.2125 153.107 -89.4316 37.6468 -10.4464 119.8712 -132.9407 -2.6231 109.6492 -120.0332 -15.3485 -137.6814 104.0109 -145.7163 91.9508 -26.3569 175.5696 46.7898 -56.316 174.9042 -121.3416 1.1227 118.5739 9.866 132.3304 -110.2184 146.7044 27.4404 -90.9574 15.954 -103.31 138.2922 -31.321 86.6554 -152.8043 -148.7912 -30.8149 89.7254 84.1153 -157.9084 -37.368 41.0159 161.6284 -76.7352 -76.9781 43.6344 165.2708 161.6336 -77.7539 43.8825 -34.9841 81.0195 -151.6736 -156.5046 -40.5009 86.806 83.0773 -160.9191 -33.6122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00045 0.00113 0.00118 0.00355 0.00391 0.00411 0.00452 0.01782 0.01876 0.02111 0.02183 0.03018 0.03129 0.03525 0.03783 0.03893 0.03926 0.03992 0.03997 0.04247 0.04256 0.04369 0.04751 0.04882 0.04896 0.04959 0.05181 0.05820 0.05865 0.05904 0.06179 0.06183 0.06784 0.06884 0.07031 0.07319 0.07716 0.07877 0.08778 0.08809 0.09202 0.09224 0.10005 0.10078 0.19953 0.19984 0.21952 0.22026 0.23878 0.24096 0.25276 0.25407 0.26851 0.28363 0.28639 0.29439 0.29547 0.31075 0.31207 0.33401 0.33420 0.33727 0.33759 0.33837 0.33855 0.33995 0.34010 0.34506 0.34518 0.34725 0.34740 0.34769 0.34785 0.34857 0.34869 Angle between quadratic step and forces= 77.43 degrees. 1 2 3 0.00362039 0.00000671 0.00000000 0.00000475 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.88452 2.85630 2.06500 2.07174 2.85858 2.07253 2.06502 2.78100 2.06946 2.06793 2.77779 2.25364 2.06455 2.07562 2.25754 2.78145 2.77651 2.85874 2.06959 2.06797 2.88459 2.07247 2.06502 2.85590 2.06502 2.07182 2.07573 2.06462 1.78792 1.97556 1.93443 1.95225 1.92728 1.88595 1.78733 1.93119 1.97466 1.93161 1.95291 1.88581 1.82310 2.00585 1.97654 1.87522 1.85870 1.91347 1.92025 1.99704 1.99540 1.81300 2.01129 1.96230 1.86758 1.87689 1.92226 1.99344 2.00855 1.92054 1.82306 1.87563 1.85838 2.00524 1.97652 1.91405 1.78795 1.93153 1.95269 1.93110 1.97464 1.88562 1.78686 1.97572 1.93464 1.95272 1.92702 1.88636 1.81195 1.87870 1.86761 1.96058 2.01183 1.92279 3.15291 3.13592 -0.71509 1.34408 -2.82015 -2.82019 -0.76102 1.35793 1.34084 -2.88318 -0.76422 0.60400 2.64099 -1.41994 2.72515 -1.52105 0.70121 -1.45700 0.57999 2.80224 0.55218 2.60227 -1.46298 -1.50670 0.54339 2.76133 2.67222 -1.56088 0.65706 -0.18232 2.09215 -2.32025 -0.04578 1.91374 -2.09497 -0.26788 -2.40299 1.81533 -2.54323 1.60484 -0.46001 3.06427 0.81664 -0.98290 3.05265 -2.11781 0.01960 2.06950 0.17219 2.30960 -1.92367 2.56048 0.47892 -1.58751 0.27845 -1.80310 2.41365 -0.54665 1.51242 -2.66694 -2.59690 -0.53782 1.56600 1.46809 -2.75602 -0.65220 0.71586 2.82095 -1.33928 -1.34352 0.76156 2.88452 2.82104 -1.35706 0.76589 -0.61059 1.41406 -2.64720 -2.73152 -0.70687 1.51505 1.44997 -2.80857 -0.58664 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00003 -0.00009 0.00006 0.00004 0.00144 -0.00086 -0.00008 -0.00015 -0.00007 -0.00012 -0.00019 -0.00011 -0.00006 -0.00012 -0.00004 -0.00105 -0.00089 -0.00100 -0.00098 -0.00082 -0.00093 -0.00101 -0.00085 -0.00096 0.00125 0.00130 0.00123 0.00129 0.00134 0.00127 0.00120 0.00125 0.00118 -0.00198 -0.00301 -0.00213 -0.00316 -0.00210 -0.00313 0.00190 0.00187 0.00198 0.00191 0.00188 0.00199 -0.00238 -0.00340 -0.00292 -0.00394 -0.00254 -0.00265 -0.00261 -0.00127 -0.00138 -0.00133 0.00189 0.00199 0.00189 0.00112 0.00121 0.00111 0.00090 0.00099 0.00089 0.00095 0.00105 0.00094 0.00089 0.00098 0.00088 -0.00021 -0.00032 -0.00032 -0.00034 -0.00045 -0.00044 -0.00021 -0.00032 -0.00032 -0.00051 -0.00046 -0.00043 -0.00037 -0.00032 -0.00029 -0.00038 -0.00033 -0.00030 -0.00001 0.00010 0.00000 0.00000 -0.00008 0.00001 0.00000 -0.00013 -0.00002 0.00002 0.00006 0.00044 0.00001 0.00001 -0.00041 0.00006 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00006 0.00003 -0.00007 -0.00001 0.00002 -0.00003 -0.00016 0.00003 0.00002 0.00000 0.00007 0.00003 -0.00004 0.00014 -0.00012 0.00000 0.00009 -0.00006 -0.00006 0.00075 -0.00116 0.00021 -0.00009 0.00005 0.00006 -0.00016 -0.00005 -0.00006 0.00090 0.00006 0.00003 -0.00002 -0.00005 -0.00010 0.00006 0.00007 0.00015 0.00004 -0.00006 0.00000 -0.00004 -0.00007 -0.00001 -0.00009 0.00009 -0.00005 0.00006 0.00000 -0.00011 0.00013 -0.00003 -0.00009 0.00006 0.00004 0.00144 -0.00086 -0.00008 -0.00015 -0.00007 -0.00012 -0.00019 -0.00011 -0.00006 -0.00012 -0.00004 -0.00105 -0.00089 -0.00100 -0.00098 -0.00082 -0.00093 -0.00101 -0.00085 -0.00096 0.00125 0.00130 0.00123 0.00129 0.00134 0.00127 0.00120 0.00125 0.00118 -0.00198 -0.00301 -0.00213 -0.00316 -0.00210 -0.00313 0.00190 0.00187 0.00198 0.00191 0.00188 0.00199 -0.00238 -0.00340 -0.00292 -0.00394 -0.00254 -0.00265 -0.00261 -0.00127 -0.00138 -0.00133 0.00189 0.00199 0.00189 0.00112 0.00121 0.00111 0.00090 0.00099 0.00089 0.00095 0.00105 0.00094 0.00089 0.00098 0.00088 -0.00021 -0.00032 -0.00032 -0.00034 -0.00045 -0.00044 -0.00021 -0.00032 -0.00032 -0.00051 -0.00046 -0.00043 -0.00037 -0.00032 -0.00029 -0.00038 -0.00033 -0.00030 2.88451 2.85639 2.06500 2.07174 2.85850 2.07254 2.06502 2.78087 2.06944 2.06794 2.77784 2.25408 2.06455 2.07563 2.25714 2.78150 2.77646 2.85878 2.06960 2.06797 2.88461 2.07246 2.06503 2.85586 2.06503 2.07180 2.07570 2.06462 1.78798 1.97560 1.93436 1.95224 1.92730 1.88592 1.78717 1.93123 1.97467 1.93161 1.95298 1.88584 1.82306 2.00600 1.97642 1.87522 1.85879 1.91340 1.92020 1.99779 1.99424 1.81321 2.01120 1.96234 1.86763 1.87673 1.92221 1.99338 2.00945 1.92060 1.82310 1.87561 1.85833 2.00514 1.97658 1.91412 1.78809 1.93157 1.95263 1.93110 1.97459 1.88554 1.78685 1.97563 1.93473 1.95267 1.92708 1.88636 1.81184 1.87882 1.86758 1.96050 2.01189 1.92283 3.15434 3.13506 -0.71517 1.34393 -2.82022 -2.82031 -0.76121 1.35782 1.34078 -2.88330 -0.76427 0.60296 2.64010 -1.42094 2.72418 -1.52186 0.70028 -1.45801 0.57914 2.80128 0.55343 2.60356 -1.46175 -1.50540 0.54474 2.76260 2.67342 -1.55962 0.65824 -0.18431 2.08913 -2.32238 -0.04894 1.91164 -2.09810 -0.26598 -2.40112 1.81731 -2.54132 1.60672 -0.45802 3.06189 0.81324 -0.98582 3.04872 -2.12036 0.01694 2.06690 0.17092 2.30822 -1.92501 2.56237 0.48091 -1.58562 0.27957 -1.80189 2.41477 -0.54576 1.51342 -2.66605 -2.59595 -0.53677 1.56694 1.46897 -2.75504 -0.65132 0.71565 2.82062 -1.33960 -1.34386 0.76112 2.88408 2.82083 -1.35738 0.76558 -0.61109 1.41360 -2.64763 -2.73189 -0.70720 1.51476 1.44959 -2.80890 -0.58695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.015879 0.003620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.655375e-08 0.000000 1.526422 0.000000 2.368620 1.512696 0.000000 2.347573 2.359120 1.471644 0.000000 1.511486 2.368246 2.409933 1.469941 0.000000 2.210511 3.331857 3.224729 2.072098 1.092511 0.000000 1.092751 2.199501 3.348706 3.296820 2.169893 2.754908 0.000000 1.096320 2.173080 2.750643 2.793993 2.154780 2.429562 1.771636 0.000000 2.171059 1.096735 2.159273 2.834926 2.750092 3.822705 2.461965 3.072574 0.000000 2.198877 1.092762 2.171436 3.296826 3.347793 4.209964 2.699264 2.464890 1.771891 0.000000 3.324063 2.209951 1.095112 2.081138 3.204610 4.066408 4.200127 3.824137 2.423014 2.768922 0.000000 2.841704 2.189170 1.094300 2.068277 3.034327 3.598938 3.892346 2.796152 3.068741 2.440678 1.789437 0.000000 2.181278 2.811181 3.003664 2.083315 1.098372 1.796174 2.439121 3.066651 2.756854 3.864169 3.532601 3.847891 0.000000 3.371785 3.224244 2.244827 1.192576 2.242168 2.747983 4.185087 3.950947 3.375575 4.208270 2.293858 2.932269 2.343597 0.000000 4.478997 4.253989 3.286508 2.387171 3.272962 3.689466 5.193587 5.124229 4.196761 5.238470 3.015925 3.978301 3.073158 1.194640 0.000000 5.232529 5.365060 4.487877 3.273752 3.800171 3.844531 5.851760 5.808742 5.347703 6.400389 4.407480 5.086445 3.512160 2.244114 1.471878 0.000000 6.451670 6.458449 5.338991 4.265918 5.067757 5.035846 7.183640 6.906568 6.522105 7.419812 5.116802 5.745582 4.940420 3.235189 2.359334 1.512780 0.000000 4.751837 5.174423 4.394475 2.993944 3.254466 3.032391 5.351733 5.213894 5.304515 6.209037 4.581071 4.904666 3.107829 2.291118 2.081694 1.095178 2.209663 0.000000 5.635923 5.781270 5.113612 3.949987 4.223068 4.339973 6.088948 6.344795 5.573810 6.851563 4.981099 5.853687 3.655368 2.923213 2.068255 1.094324 2.189250 1.789877 0.000000 6.752761 6.406840 5.213480 4.498749 5.542668 5.781309 7.524655 7.286435 6.358399 7.288754 4.689786 5.657216 5.385973 3.382098 2.345913 2.369304 1.526460 3.323248 2.845112 0.000000 6.448600 6.525159 5.296907 4.224292 5.109050 4.935321 7.271059 6.734003 6.767594 7.422752 5.191992 5.500386 5.208733 3.395203 2.837988 2.159271 1.096704 2.421259 3.068085 2.171007 0.000000 7.333790 7.430999 6.379935 5.243428 5.892623 5.772028 7.992574 7.806572 7.442003 8.423095 6.168926 6.811722 5.664669 4.215793 3.295912 2.171359 1.092764 2.770327 2.439310 2.198899 1.771743 0.000000 5.522541 5.003317 3.784040 3.296886 4.493013 4.926593 6.342154 6.070315 4.982226 5.834755 3.186797 4.272069 4.439026 2.252558 1.469267 2.409815 2.367105 3.201142 3.038452 1.511277 2.748494 3.346942 0.000000 7.542013 7.124165 5.816599 5.226839 6.390715 6.593383 8.383397 7.986119 7.151152 7.926963 5.242451 6.105794 6.345276 4.201159 3.296654 3.349455 2.199653 4.199092 3.895253 1.092763 2.462211 2.699093 2.170050 0.000000 7.249387 6.859078 5.810118 5.129755 6.041451 6.358920 7.917965 7.902063 6.639933 7.768231 5.205081 6.392013 5.696251 3.952041 2.788526 2.750721 2.173293 3.823989 2.799636 1.096358 3.072789 2.465605 2.154439 1.771941 0.000000 5.404560 4.866471 3.460882 3.119048 4.494518 4.858128 6.343990 5.773312 5.066871 5.586025 2.944147 3.677185 4.703742 2.363380 2.084104 2.999033 2.805631 3.522572 3.847552 2.179929 2.749688 3.859038 1.098429 2.439342 3.066301 0.000000 5.711629 4.941276 3.850682 3.706478 4.872497 5.495794 6.470826 6.356222 4.747394 5.697480 3.011209 4.444824 4.721994 2.751016 2.071570 3.227886 3.332440 4.066089 3.608595 2.210722 3.821450 4.211386 1.092551 2.753308 2.431181 1.796586 0.000000 C8H17O2(1+) 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 0 128.08440000000002 AuxInfo=1/0/N:1,2,17,20,5,3,16,23,4,15,14/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:9.3,10.3,11.2/rA:27CCCO3CHHHHHHHHH2O3CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s5;s1;s1;s2;s2;s3;s3;s5;s4;s14;s15;s16;s16;s16;s17;s17;s17;s15s20;s20;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2117952 0.5851479 0.5251344 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. NBasis= 233 RedAO= T EigKep= 2.79D-03 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -464.968818286866 -464.968818287 1 4.619256973774e+02 -2.244934083363e+03 7.302964509838e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=379042216. IVT= 184255 IEndB= 184255 NGot= 4294967296 MDV= 3923188351 LenX= 3923188351 LenY= 3923128861 Requested convergence on RMS density matrix=1.00D-08 within 40 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4294966789 using IRadAn= 1. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=378868710. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.19D-15 1.19D-09 XBig12= 4.94D+01 1.71D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.19D-15 1.19D-09 XBig12= 2.33D+00 2.68D-01. 81 vectors produced by pass 2 Test12= 9.19D-15 1.19D-09 XBig12= 2.11D-02 1.91D-02. 81 vectors produced by pass 3 Test12= 9.19D-15 1.19D-09 XBig12= 6.34D-05 1.08D-03. 81 vectors produced by pass 4 Test12= 9.19D-15 1.19D-09 XBig12= 1.32D-07 6.20D-05. 78 vectors produced by pass 5 Test12= 9.19D-15 1.19D-09 XBig12= 1.65D-10 1.50D-06. 6 vectors produced by pass 6 Test12= 9.19D-15 1.19D-09 XBig12= 1.59D-13 4.78D-08. 2 vectors produced by pass 7 Test12= 9.19D-15 1.19D-09 XBig12= 1.54D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 491 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.367 -0.333 88.799 0.173 0.385 77.292 119.156 -0.152 117.894 2.037 0.770 112.648 (Enter /QFsoft/applic/GAUSSIAN/g09d.01_pgi11.9-ISTANBUL/g09/l716.exe) PT7778.800S 2014-05-23T09:30:52.000+02:00 -19.44837 -19.44807 -10.46400 -10.46389 -10.46369 -10.46343 -10.39733 -10.39712 -10.39693 -10.39688 -1.27881 -1.25031 -0.97058 -0.95840 -0.92089 -0.91653 -0.79748 -0.76608 -0.76576 -0.76194 -0.74071 -0.68153 -0.67463 -0.67124 -0.62034 -0.61731 -0.60098 -0.59994 -0.58972 -0.57512 -0.55966 -0.53361 -0.52261 -0.51858 -0.51632 -0.51183 -0.49063 -0.49050 -0.47517 -0.46468 -0.10272 -0.06946 -0.05023 -0.04938 -0.04672 -0.03026 -0.02606 -0.01311 -0.01049 -0.00030 0.00597 0.01043 0.01762 0.02448 0.03162 0.04308 0.04760 0.04949 0.05741 0.06960 0.07282 0.07877 0.09267 0.10065 0.10973 0.11571 0.12683 0.12838 0.14840 0.15491 0.16898 0.17799 0.18839 0.23292 0.24468 0.38697 0.39211 0.39414 0.39847 0.41416 0.42170 0.42257 0.44801 0.46550 0.47216 0.50465 0.50899 0.51680 0.52355 0.52784 0.58130 0.59157 0.60283 0.61231 0.62025 0.62495 0.63598 0.63751 0.63986 0.65823 0.67298 0.68699 0.69104 0.70664 0.72173 0.72886 0.74680 0.74772 0.75172 0.75364 0.75560 0.76984 0.77629 0.81663 0.82795 0.95041 0.96846 0.98014 0.98511 1.00780 1.01227 1.01756 1.04293 1.10742 1.11733 1.20844 1.23300 1.25556 1.26660 1.32348 1.35790 1.36217 1.36477 1.38834 1.44527 1.45131 1.45562 1.50196 1.52682 1.54123 1.56422 1.59613 1.59833 1.62445 1.62733 1.67227 1.67721 1.68332 1.70232 1.71571 1.73598 1.74117 1.75508 1.77251 1.77815 1.78038 1.78670 1.79436 1.79702 1.82244 1.83398 1.84609 1.84960 1.91267 1.92664 1.94878 1.96248 1.96352 1.99133 2.04063 2.04763 2.06431 2.06623 2.15108 2.15991 2.17218 2.17794 2.20093 2.21500 2.22212 2.26652 2.26884 2.27817 2.28187 2.30058 2.30483 2.33111 2.33845 2.36478 2.38923 2.43130 2.43453 2.49385 2.50381 2.51273 2.53709 2.55801 2.56920 2.59058 2.60140 2.61593 2.62000 2.62514 2.62977 2.63749 2.66105 2.67072 2.69466 2.74805 2.77423 2.81040 2.82119 2.82892 2.83734 2.84808 2.86269 3.07496 3.07601 3.07984 3.09977 3.13180 3.13324 3.13848 3.14531 3.22207 3.22853 3.22949 3.25377 3.30767 3.30809 3.32873 3.33543 3.66414 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 C C C O C H H H H H H H H H O C C H H C H H C H H H H -0.299394 -0.302260 -0.020437 -0.603594 -0.018151 0.184354 0.191130 0.183573 0.172544 0.193022 0.162986 0.188361 0.171097 0.594145 -0.604547 -0.020331 -0.302539 0.165706 0.187780 -0.299010 0.172776 0.193000 -0.017558 0.190901 0.183605 0.168401 0.184443 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 15 16 17 20 23 C C C O C O C C C C 0.075309 0.063305 0.330910 -0.009450 0.337300 -0.604547 0.333154 0.063236 0.075496 0.335286 1.00000 -2.14756512e-03 -1.68740810e-02 -6.33399666e-06 1.03367449e+02 -3.33309421e-01 8.87994229e+01 1.73178896e-01 3.84852245e-01 7.72920886e+01 -11.7694 -7.6250 -0.0010 -0.0008 0.0005 8.2191 23.2724 33.0794 60.0536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2503 32.7552 59.9721 61.4410 152.9506 158.2309 161.7054 266.2330 268.2972 400.2332 560.7990 562.5657 626.9558 707.0366 833.2900 836.2865 855.1051 859.6212 860.8710 917.7191 919.3702 939.7761 940.9262 953.8621 962.6763 970.1771 1031.0445 1033.9145 1051.1497 1056.3668 1146.7074 1150.3270 1176.5239 1188.5600 1191.7627 1205.2858 1246.6379 1250.9310 1254.1809 1262.4805 1265.1276 1310.0561 1311.3366 1332.4353 1350.6872 1356.5661 1367.9658 1369.4574 1387.8540 1451.3863 1459.9795 1461.0043 1467.0674 1479.1108 1480.5317 1482.3732 1494.3732 1575.4000 1758.0093 3046.5954 3047.8745 3064.6052 3065.9992 3071.0633 3071.8825 3074.3800 3075.5184 3138.3649 3138.6749 3142.8888 3143.7448 3147.2502 3147.9451 3151.7353 3152.5786 2.7525 2.9288 3.0804 3.1224 3.1921 2.4816 2.9960 1.5995 1.6036 4.9795 1.7279 1.7649 3.2233 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