Gaussian 03 4-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 96.06259999999999 AuxInfo=1/0/N:2;3;4;5;1;6/rA:6nS0O0O0O0O0H0/rB:;;;;;/rC:-.1462,-.0104,.0544;1.3269,.1591,-.8003;.3523,-.2116,1.4426;-.8464,1.2685,-.1823;-.7865,-1.1931,-.5572;1.9689,-.0175,-.0935; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-10435.inp -scrdir=/globalscratch/cpye/ mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=HSO4-_Scan.chk #N b3lyp/6-31g* Opt=(CalcFC,z-matrix) geom=modify guess=read 1/10=4,14=-1,18=40,26=3,29=6,38=1/1,3 2/29=3,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 Berny optimization. local minimum Step number 3 out of a maximum of 22 on scan point 2 out of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.11669 0.19424 0.24075 0.30006 0.32913 0.50478 0.52292 0.54690 0.57343 0.81310 0.83893 1000.00000 -2.27521944e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000077 0.000526 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.183301e-07 Optimization completed. -- Stationary point found. 1 5.1174151 4.8047126 4.7819701 -88.92716 -18.98270 -18.92799 -18.92632 -18.92608 -7.94457 -5.91108 -5.90859 -5.90832 -0.93021 -0.81471 -0.77669 -0.77637 -0.41196 -0.31793 -0.27172 -0.25839 -0.23566 -0.15707 -0.13499 -0.13441 -0.12935 -0.09395 -0.07863 -0.05724 0.24250 0.29239 0.30973 0.38010 0.38848 0.51162 0.55386 0.58820 0.60215 0.84064 0.85690 0.95881 0.99980 1.00344 1.01875 1.09399 1.10432 1.19346 1.20894 1.22429 1.23048 1.23507 1.24984 1.29881 1.38615 1.40513 1.41314 1.49693 1.60195 1.61578 1.84457 1.92909 1.96394 1.97650 1.97714 2.00704 2.01105 2.02962 2.03550 2.03814 2.04602 2.26130 2.31193 2.31679 2.47317 2.48247 2.49115 2.65204 2.88014 2.99598 3.00958 3.79574 3.92898 3.94696 4.10815 4.24947 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 S O O O O H 1.142919 -0.706840 -0.641300 -0.588198 -0.587900 0.381318 -1.00000 2.3485 -0.0953 0.1600 2.3559 -36.5863 -43.2726 -43.1980 -0.1309 -0.2533 -0.0150 4.4327 -2.2537 -2.1790 -0.1309 -0.2533 -0.0150 11.0333 -0.7949 -6.5274 6.1733 -1.4596 4.8454 -3.7795 1.7967 2.4800 1.6307 -136.8204 -148.9856 -149.3202 -1.0173 2.8406 0.5401 -0.9335 -0.6527 0.9740 -53.9221 -53.7194 -47.9131 0.2375 -1.5004 -0.4615 0 0 0 0 0 0 96.06259999999999 AuxInfo=1/0/N:2;3;4;5;1;6/rA:6nS0O0O0O0O0H0/rB:;;;;;/rC:-.1468,-.0317,.0443;1.3371,.498,-.6238;.3268,-.7885,1.2347;-.8592,1.2285,.3327;-.7571,-.8658,-1.013;1.9678,-.0708,-.1528; 5.1080324 4.8263967 4.7711974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 16 8 8 8 8 1 0.000129041 -0.000480250 -0.000015951 -0.000034749 -0.000210589 -0.000005523 -0.000115920 0.000312413 0.000015642 -0.000033258 0.000203806 0.000291787 -0.000005266 0.000265465 -0.000321374 0.000060154 -0.000090844 0.000035419 0.000480250 0.000199876 9 -699.686878722 0.0000 PT633.200S Tue May 4 20:11:55 2010 -88.92697 -18.98300 -18.92763 -18.92645 -18.92576 -7.94437 -5.91089 -5.90838 -5.90813 -0.93010 -0.81467 -0.77736 -0.77557 -0.41205 -0.31814 -0.27159 -0.25844 -0.23474 -0.15732 -0.13514 -0.13400 -0.12930 -0.09382 -0.07857 -0.05708 0.24156 0.29285 0.30944 0.38065 0.38884 0.51189 0.55425 0.58823 0.60236 0.83929 0.85681 0.96026 1.00048 1.00365 1.01926 1.09281 1.10389 1.19248 1.20447 1.22338 1.23032 1.23619 1.24993 1.30346 1.38621 1.40593 1.41616 1.49882 1.59477 1.62191 1.84506 1.92783 1.96449 1.97677 1.97751 2.00693 2.01204 2.02946 2.03633 2.03720 2.04684 2.26499 2.30986 2.31807 2.46282 2.48754 2.49220 2.65606 2.87914 2.99698 3.01016 3.79356 3.93012 3.95389 4.10688 4.24979 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 S O O O O H 1.142449 -0.705051 -0.639166 -0.589183 -0.589331 0.380282 -1.00000 30.317 -0.404 27.276 1.458 -0.045 27.121 43.977 -0.995 44.954 4.287 -0.015 44.135 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3481 -0.3124 -0.0026 2.3688 -36.5658 -43.2754 -43.1846 -0.4635 -0.5819 0.0098 4.4428 -2.2668 -2.1760 -0.4635 -0.5819 0.0098 10.7427 -1.7056 -1.9615 3.2857 -4.4353 3.1351 -0.5785 4.6213 -1.1836 4.7075 -136.7048 -147.6828 -146.2957 -3.8752 1.0267 1.5981 -0.9724 -1.8069 1.5195 -54.2361 -52.9084 -50.4808 0.2807 -0.3979 -0.9605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 4-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 96.06259999999999 AuxInfo=1/0/N:2;3;4;5;1;6/rA:6nS0O0O0O0O0H0/rB:;;;;;/rC:-.1447,-.0049,.056;1.3133,.0741,-.83;.3774,-.1414,1.4438;-.8158,1.2781,-.2377;-.8299,-1.2013,-.4746;1.954,.0014,-.1082; mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=HSO4-_Scan.chk #N b3lyp/6-31g** Opt=(CalcFC,z-matrix) geom=modify guess=read 1/10=4,14=-1,18=40,26=3,29=6,38=1/1,3 2/29=3,40=1/2 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,14=-1,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-06 Berny optimization. local minimum Step number 22 out of a maximum of 22 on scan point 5 out of 5 All quantities printed in internal units (Hartrees-Bohrs-Radians) |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000996 0.000376 0.000436 0.000179 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -9.823797e-07 2 5.1258889 4.8138851 4.7845958 0 0 0 0 0 0 96.06259999999999 AuxInfo=1/0/N:2;3;4;5;1;6/rA:6nS0O0O0O0O0H0/rB:;;;;;/rC:-.1461,-.0327,.0431;1.3368,.5167,-.6041;.3181,-.7636,1.2531;-.887,1.2179,.299;-.7205,-.8946,-1.0124;1.9587,-.088,-.1744; 5.1044694 4.8373952 4.7776767 -88.92706 -18.98302 -18.92792 -18.92625 -18.92613 -7.94454 -5.91105 -5.90856 -5.90829 -0.93089 -0.81539 -0.77654 -0.77645 -0.41142 -0.31739 -0.27251 -0.25868 -0.23585 -0.15791 -0.13500 -0.13453 -0.12956 -0.09381 -0.07887 -0.05725 0.24555 0.29322 0.31085 0.38008 0.38845 0.51141 0.55302 0.58759 0.60204 0.84062 0.85632 0.93269 0.99847 1.00330 1.01587 1.09159 1.10438 1.19175 1.20514 1.22187 1.22918 1.23450 1.24972 1.27466 1.38623 1.39790 1.41038 1.49568 1.59571 1.61331 1.77276 1.81963 1.88084 1.97447 1.97647 2.00425 2.01108 2.02967 2.03365 2.03769 2.04514 2.20856 2.31254 2.31670 2.47382 2.47546 2.48922 2.57285 2.81151 2.85738 2.87521 3.00968 3.01752 3.55479 3.89571 3.93473 3.94672 4.13994 4.27749 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 S O O O O H 1.145551 -0.622620 -0.642701 -0.588068 -0.587857 0.295695 -1.00000 2.3358 -0.0240 0.1130 2.3386 -36.7050 -43.2531 -43.1123 -0.0018 -0.3560 -0.0021 4.3185 -2.2297 -2.0889 -0.0018 -0.3560 -0.0021 10.9715 -0.8445 -6.6683 6.4386 -0.4311 4.6833 -4.0882 1.1657 2.4800 1.0117 -137.3305 -149.1696 -148.9159 -0.4028 2.4234 0.4697 -0.5467 -0.7551 0.6940 -53.8376 -53.6235 -47.5942 -0.0257 -1.5901 -0.2269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 16 8 8 8 8 1 -0.000072029 -0.000214016 -0.000507743 0.000011713 0.000173411 0.000207451 0.000043091 -0.000040447 -0.000171381 0.000073953 0.000005950 -0.000072630 -0.000078478 0.000068022 0.000177569 0.000021749 0.000007081 0.000366733 0.000507743 0.000183032 10 -699.692576852 0.0000 -88.92668 -18.98344 -18.92718 -18.92643 -18.92563 -7.94415 -5.91067 -5.90814 -5.90792 -0.93041 -0.81513 -0.77728 -0.77533 -0.41176 -0.31784 -0.27199 -0.25862 -0.23385 -0.15836 -0.13510 -0.13381 -0.12943 -0.09345 -0.07873 -0.05691 0.24333 0.29400 0.31015 0.38081 0.38914 0.51187 0.55374 0.58794 0.60212 0.83818 0.85593 0.93652 1.00017 1.00374 1.01630 1.08901 1.10329 1.18790 1.19677 1.21983 1.23051 1.23616 1.24964 1.28755 1.38652 1.39976 1.41614 1.49871 1.57861 1.62201 1.77604 1.83281 1.86758 1.97677 1.97722 2.00427 2.01278 2.02876 2.03361 2.03687 2.04630 2.22127 2.30746 2.31858 2.44961 2.48790 2.49155 2.58029 2.80574 2.85094 2.88478 3.00582 3.01719 3.55112 3.88800 3.93320 3.96982 4.14325 4.27502 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 S O O O O H 1.146278 -0.620555 -0.638685 -0.590054 -0.590753 0.293769 -1.00000 30.360 -0.145 27.303 1.478 0.000 27.086 44.142 -0.395 44.991 4.421 0.037 44.047 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3443 -0.3290 -0.0670 2.3682 -36.6090 -43.2321 -43.1536 -0.5145 -0.7102 0.0067 4.3892 -2.2339 -2.1554 -0.5145 -0.7102 0.0067 10.5313 -1.4733 -2.2610 3.4304 -4.8233 2.7105 -0.5087 4.7650 -0.8258 4.5660 -136.8232 -147.7102 -146.4605 -3.9398 0.5782 1.5624 -1.0959 -2.0003 1.5146 -54.1668 -52.3935 -50.4774 0.3169 -0.4966 -0.9875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)