Gaussian 16 GINC-CAMPUS-015-086 WILLIAM phenonium ion with F ES64L-G16RevA.03 9-Apr-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 7 7 19 19 79 (6D, 7F) 6-31G(d) 15 15 C1[X(CH2N2O2)] C1[X(CH2N2O2)] RmPW1PW91 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=1) freq mpw1pw91/6-31g(d) 72.0229 0 1 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2865,-.1335,-.0424;.5151,-1.1401,-.0463;-.9429,.052,.4807;-1.7763,.0839,-.2786;.7514,1.0501,-.0969;1.339,1.8418,.1488;2.3718,-.3059,.018; /home/william/g16/g16 Output=/home/william/Working/P01/g16_here/pseudo/psSS_1_3_D/psSS_D_f_r.log # opt=(calcfc,ts,noeigen,maxstep=1) freq mpw1pw91/6-31g(d) 1/5=1,8=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 phenonium ion with F Add virtual bond connecting atoms N3 and O2 Dist= 3.70D+00. Add virtual bond connecting atoms N3 and N5 Dist= 3.87D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 2 3 3 5 2 5 7 3 4 5 6 1.2682 1.3001 1.1006 1.9556 1.1278 2.0495 1.0161 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 2 2 5 1 2 2 4 1 1 3 1 1 1 2 3 3 3 5 5 5 5 7 7 3 4 5 5 3 6 6 118.1768 118.395 123.4245 88.2108 112.7518 66.7113 114.0368 83.3984 117.4636 142.1307 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 5 7 2 2 7 7 1 1 2 2 4 4 1 1 1 1 1 1 2 2 3 3 3 3 2 2 5 5 5 5 3 3 5 5 5 5 3 3 3 6 3 6 4 5 1 6 1 6 -18.4508 160.8806 17.69 164.354 -161.6054 -14.9414 118.588 11.1088 -10.9007 -138.3075 -116.5083 116.0848 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 79 A 79 A 148 79 164.5913917703 7 1.00e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01172 0.00771 0.01388 0.03442 0.04757 0.05808 0.06045 0.11183 0.13374 0.23031 0.33283 0.45523 0.49390 0.61598 1.19637 7.402954898e-11 0.00000000e+00 Linear search 1 2 0.00001661 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.39700 2.45657 2.08004 3.69508 2.13155 3.87478 1.92003 2.06276 2.06603 2.15433 1.54003 1.96737 1.16422 1.98678 1.45527 2.05019 2.48414 -0.32154 2.80830 0.30810 2.87211 -2.82110 -0.25710 2.06548 0.19348 -0.18992 -2.41619 -2.03363 2.02328 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 0.00000 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 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 2.39699 2.45657 2.08004 3.69513 2.13155 3.87474 1.92003 2.06276 2.06603 2.15433 1.54002 1.96738 1.16422 1.98678 1.45529 2.05021 2.48412 -0.32153 2.80831 0.30810 2.87209 -2.82110 -0.25711 2.06547 0.19348 -0.18992 -2.41621 -2.03364 2.02325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000048 0.000017 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.862676e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 2 3 3 5 2 5 7 3 4 5 6 1.2684 1.3 1.1007 1.9553 1.128 2.0504 1.016 -DE/DX = 0.0|-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 2 2 5 1 2 2 4 1 1 3 1 1 1 2 3 3 3 5 5 5 5 7 7 3 4 5 5 3 6 6 118.1874 118.3746 123.4343 88.2372 112.7219 66.7048 113.8344 83.3811 117.4674 142.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 2 2 7 7 1 1 2 2 4 1 1 1 1 1 1 2 2 3 3 3 2 2 5 5 5 5 3 3 5 5 5 3 3 3 6 3 6 4 5 1 6 1 -18.4228 160.9039 17.6529 164.5597 -161.6373 -14.7305 118.3433 11.0854 -10.8815 -138.4375 -116.5183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2865,-.1335,-.0424;.5151,-1.1401,-.0463;-.9429,.052,.4807;-1.7762,.0839,-.2786;.7514,1.0501,-.0969;1.339,1.8418,.1488;2.3718,-.3059,.018; 0.000000 1.268182 0.000000 2.297368 1.955629 0.000000 3.079471 2.608171 1.127850 0.000000 1.300085 2.203534 2.049469 2.712088 0.000000 1.985252 3.099829 2.919035 3.602484 1.016125 0.000000 1.100619 2.036461 3.365877 4.176861 2.116121 2.386792 0.000000 CH2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2865,-.1335,-.0424;.5151,-1.1401,-.0463;-.9429,.052,.4807;-1.7762,.0839,-.2786;.7514,1.0501,-.0969;1.339,1.8418,.1488;2.3718,-.3059,.018; 11.3024686 4.7252604 3.5515258 -19.39797 -19.24357 -14.63468 -14.40905 -10.34157 -1.32501 -1.07437 -0.90137 -0.72308 -0.61090 -0.58199 -0.56213 -0.54601 -0.50522 -0.44716 -0.40746 -0.31561 -0.27869 -0.27054 -0.07812 -0.07192 0.03606 0.11967 0.16556 0.28318 0.33451 0.39657 0.55745 0.59534 0.60592 0.64132 0.66446 0.69420 0.74134 0.75043 0.78989 0.79994 0.84490 0.89164 0.91022 0.91481 0.93729 1.02722 1.07734 1.08977 1.21167 1.29497 1.33166 1.41956 1.43951 1.48120 1.50642 1.54705 1.61200 1.68202 1.75512 1.82400 1.86473 1.87598 1.96345 2.06854 2.22387 2.32482 2.38206 2.40277 2.42956 2.49890 2.58061 2.62168 2.65224 2.75807 2.85740 2.89927 3.02205 3.44781 3.77350 3.83639 4.09563 4.20148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C O N O N H H 0.353093 -0.455241 0.293849 -0.045316 -0.632701 0.326845 0.159472 -0.00000 0.6987 1.6359 0.7599 1.9344 -21.1009 -28.1173 -27.9713 2.1239 -0.0423 0.8423 4.6289 -2.3875 -2.2414 2.1239 -0.0423 0.8423 1.4872 6.9918 -0.7168 -0.0042 1.6537 1.2523 -2.7664 -1.3031 1.4170 0.8437 -225.6894 -106.0418 -32.9762 1.5528 0.6950 11.2396 2.7330 2.1497 0.7909 -52.4642 -46.6265 -25.2300 1.2527 1.8041 -0.7211 0 0 0 0 0 0 0 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2861,-.1332,-.0421;.515,-1.1403,-.0461;-.9436,.0503,.4818;-1.775,.085,-.2797;.7509,1.0503,-.0954;1.3395,1.8421,.1473;2.3716,-.3058,.0175; 0.000000 1.268437 0.000000 2.297767 1.955350 0.000000 3.078048 2.607595 1.127969 0.000000 1.299959 2.203765 2.050443 2.710321 0.000000 1.985107 3.100312 2.921434 3.601337 1.016037 0.000000 1.100711 2.036548 3.366406 4.175523 2.116183 2.386562 0.000000 CH2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2862,-.1331,-.0427;.515,-1.1402,-.0466;-.9434,.0503,.4817;-1.775,.085,-.2796;.7509,1.0503,-.0957;1.3394,1.8422,.1469;2.3716,-.3057,.0166; 11.2949355 4.7277307 3.5531745 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37291248. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 18 vectors produced by pass 0 Test12= 4.75D-15 4.17D-09 XBig12= 2.70D-01 1.98D-01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 4.17D-09 XBig12= 1.88D-01 1.70D-01. 18 vectors produced by pass 2 Test12= 4.75D-15 4.17D-09 XBig12= 5.15D-03 1.56D-02. 18 vectors produced by pass 3 Test12= 4.75D-15 4.17D-09 XBig12= 7.90D-05 1.59D-03. 18 vectors produced by pass 4 Test12= 4.75D-15 4.17D-09 XBig12= 3.55D-07 1.04D-04. 18 vectors produced by pass 5 Test12= 4.75D-15 4.17D-09 XBig12= 6.26D-10 3.66D-06. 9 vectors produced by pass 6 Test12= 4.75D-15 4.17D-09 XBig12= 7.52D-13 1.79D-07. 1 vectors produced by pass 7 Test12= 4.75D-15 4.17D-09 XBig12= 7.95D-16 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 118 with 18 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 6 8 7 8 7 1 1 0.000000767 0.000120082 0.000011364 -0.000034698 -0.000151657 -0.000080209 0.000118690 -0.000214209 0.000593365 -0.000091120 0.000199869 -0.000413904 -0.000021150 0.000074546 -0.000056896 -0.000035074 -0.000025520 -0.000098497 0.000062585 -0.000003109 0.000044777 0.000593365 0.000183039 10 -299.046124802 PT215.500S Wed Apr 9 14:09:51 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C O N O N 0.512565 -0.455241 0.293849 -0.045316 -0.305856 -0.00000 -19.39802 -19.24358 -14.63483 -14.40894 -10.34156 -1.32497 -1.07425 -0.90134 -0.72314 -0.61087 -0.58200 -0.56211 -0.54599 -0.50521 -0.44710 -0.40743 -0.31558 -0.27862 -0.27061 -0.07837 -0.07196 0.03613 0.11968 0.16561 0.28312 0.33443 0.39662 0.55750 0.59522 0.60585 0.64121 0.66447 0.69417 0.74111 0.75037 0.78982 0.79986 0.84484 0.89153 0.91018 0.91470 0.93738 1.02690 1.07727 1.09009 1.21202 1.29513 1.33211 1.41952 1.43941 1.48128 1.50638 1.54779 1.61146 1.68212 1.75517 1.82406 1.86442 1.87591 1.96312 2.06783 2.22339 2.32535 2.38209 2.40278 2.42918 2.49904 2.58061 2.62138 2.65213 2.75832 2.85705 2.89891 3.02212 3.44773 3.77329 3.83695 4.09558 4.20144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C O N O N H H 0.352916 -0.455266 0.293706 -0.044823 -0.632834 0.326822 0.159478 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 111.752 -1.300 67.547 -0.327 -0.427 26.355 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6974 1.6343 0.7549 1.9306 -21.0958 -28.1182 -27.9717 2.1311 -0.0514 0.8310 4.6327 -2.3896 -2.2431 2.1311 -0.0514 0.8310 1.4846 6.9988 -0.7276 0.0035 1.6575 1.2391 -2.7656 -1.3004 1.3989 0.8324 -225.5284 -106.0531 -33.0154 1.5716 0.6784 11.2550 2.6970 2.1504 0.7801 -52.4318 -46.6095 -25.2415 1.2363 1.7858 -0.7233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -299.0461248 8.04E-9 6.386E-7 3.4444576,-1.7766443,-1.6678133,1.5840912,-0.0371431,0.6182335 C01 [X(C1H2N2O2)] 0.2743478 0.6429715 0.297027 0.000000552 0.000000632 -0.000000143 -0.000000131 -0.000000310 0.000000466 -0.000000964 -0.000001564 0.000000418 -0.000000209 -0.000000501 0.000000253 0.000001232 0.000000374 -0.000000271 -0.000000730 0.000000799 -0.000000523 0.000000249 0.000000570 -0.000000201 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2861,-.1332,-.0421;.515,-1.1403,-.0461;-.9436,.0503,.4818;-1.775,.085,-.2797;.7509,1.0503,-.0954;1.3395,1.8421,.1473;2.3716,-.3058,.0175; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM phenonium ion with F ES64L-G16RevA.03 15 C1[X(CH2N2O2)] RmPW1PW91 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d) Freq 0 0 0 0 0 0 0 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2861,-.1332,-.0421;.515,-1.1403,-.0461;-.9436,.0503,.4818;-1.775,.085,-.2797;.7509,1.0503,-.0954;1.3395,1.8421,.1473;2.3716,-.3058,.0175; phenonium ion with F Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 2 3 3 5 2 5 7 3 4 5 6 1.2684 1.3 1.1007 1.9553 1.128 2.0504 1.016 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 2 2 5 1 2 2 4 1 1 3 1 1 1 2 3 3 3 5 5 5 5 7 7 3 4 5 5 3 6 6 118.1874 118.3746 123.4343 88.2372 112.7219 66.7048 113.8344 83.3811 117.4674 142.331 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 5 7 2 2 7 7 1 1 2 2 4 4 1 1 1 1 1 1 2 2 3 3 3 3 2 2 5 5 5 5 3 3 5 5 5 5 3 3 3 6 3 6 4 5 1 6 1 6 -18.4228 160.9039 17.6529 164.5597 -161.6373 -14.7305 118.3433 11.0854 -10.8815 -138.4375 -116.5183 115.9257 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 Berny optimization. saddle point 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. -0.01160 0.00759 0.01387 0.03445 0.04753 0.05800 0.06057 0.11214 0.13373 0.23018 0.33266 0.45548 0.49365 0.61586 1.19510 R6 R4 A10 A4 A8 1 0.56740 -0.55831 0.34759 0.20626 -0.20251 D4 D6 D12 D10 R1 Angle between quadratic step and forces= 104.13 degrees. 1 2 0.00001676 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.39700 2.45657 2.08004 3.69508 2.13155 3.87478 1.92003 2.06276 2.06603 2.15433 1.54003 1.96737 1.16422 1.98678 1.45527 2.05019 2.48414 -0.32154 2.80830 0.30810 2.87211 -2.82110 -0.25710 2.06548 0.19348 -0.18992 -2.41619 -2.03363 2.02328 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 0.00000 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 0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 2.39699 2.45657 2.08004 3.69513 2.13155 3.87474 1.92003 2.06276 2.06603 2.15433 1.54002 1.96738 1.16422 1.98678 1.45529 2.05021 2.48412 -0.32153 2.80831 0.30810 2.87209 -2.82110 -0.25711 2.06547 0.19348 -0.18992 -2.41621 -2.03364 2.02325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000049 0.000017 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.907265e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 2 3 3 5 2 5 7 3 4 5 6 1.2684 1.3 1.1007 1.9553 1.128 2.0504 1.016 -DE/DX = 0.0|-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 2 2 5 1 2 2 4 1 1 3 1 1 1 2 3 3 3 5 5 5 5 7 7 3 4 5 5 3 6 6 118.1874 118.3746 123.4343 88.2372 112.7219 66.7048 113.8344 83.3811 117.4674 142.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 2 2 7 7 1 1 2 2 4 1 1 1 1 1 1 2 2 3 3 3 2 2 5 5 5 5 3 3 5 5 5 3 3 3 6 3 6 4 5 1 6 1 -18.4228 160.9039 17.6529 164.5597 -161.6373 -14.7305 118.3433 11.0854 -10.8815 -138.4375 -116.5183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 79 A 79 A 79 148 79 19 19 164.5924561624 7 7 7 1.00e+00 60 F 0.000000 1.268437 0.000000 2.297767 1.955350 0.000000 3.078048 2.607595 1.127969 0.000000 1.299959 2.203765 2.050443 2.710321 0.000000 1.985107 3.100312 2.921434 3.601337 1.016037 0.000000 1.100711 2.036548 3.366406 4.175523 2.116183 2.386562 0.000000 CH2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2862,-.1331,-.0427;.515,-1.1402,-.0466;-.9434,.0503,.4817;-1.775,.085,-.2796;.7509,1.0503,-.0957;1.3394,1.8422,.1469;2.3716,-.3057,.0166; 11.2949355 4.7277307 3.5531745 1 -299.046124802 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=37291248. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 4.75D-15 4.17D-09 XBig12= 1.08D+02 5.40D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.75D-15 4.17D-09 XBig12= 4.18D+01 2.55D+00. 21 vectors produced by pass 2 Test12= 4.75D-15 4.17D-09 XBig12= 6.04D-01 1.50D-01. 21 vectors produced by pass 3 Test12= 4.75D-15 4.17D-09 XBig12= 4.84D-03 1.25D-02. 21 vectors produced by pass 4 Test12= 4.75D-15 4.17D-09 XBig12= 9.42D-06 7.01D-04. 21 vectors produced by pass 5 Test12= 4.75D-15 4.17D-09 XBig12= 1.43D-08 2.16D-05. 7 vectors produced by pass 6 Test12= 4.75D-15 4.17D-09 XBig12= 1.69D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 4.75D-15 4.17D-09 XBig12= 1.98D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 35.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT149.900S Wed Apr 9 14:09:56 2025 -19.39802 -19.24358 -14.63483 -14.40894 -10.34156 -1.32497 -1.07425 -0.90134 -0.72314 -0.61087 -0.58200 -0.56211 -0.54599 -0.50521 -0.44710 -0.40743 -0.31558 -0.27862 -0.27061 -0.07837 -0.07196 0.03613 0.11968 0.16561 0.28312 0.33443 0.39662 0.55750 0.59522 0.60585 0.64121 0.66447 0.69417 0.74111 0.75037 0.78982 0.79986 0.84484 0.89153 0.91018 0.91470 0.93738 1.02690 1.07727 1.09009 1.21202 1.29513 1.33211 1.41952 1.43941 1.48128 1.50638 1.54779 1.61146 1.68212 1.75517 1.82406 1.86442 1.87591 1.96312 2.06783 2.22339 2.32535 2.38209 2.40278 2.42918 2.49904 2.58061 2.62138 2.65213 2.75832 2.85705 2.89891 3.02212 3.44773 3.77329 3.83695 4.09558 4.20144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C O N O N H H 0.352917 -0.455266 0.293706 -0.044823 -0.632834 0.326822 0.159478 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C O N O N 0.512394 -0.455266 0.293706 -0.044823 -0.306011 -0.00000 56.236 1.113 34.574 -0.200 0.106 16.956 111.672 -1.375 67.566 -0.315 -0.415 26.379 -185.0403 -3.1753 0.0006 0.0012 0.0013 2.2078 5.3113 238.0992 364.4993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -185.0403 238.0992 364.4993 436.6419 598.8154 682.8823 765.9485 1030.3184 1119.4113 1326.2798 1427.7759 1643.4973 2043.8837 3062.6868 3570.9893 5.1471 3.1599 6.1324 9.5498 5.8872 1.3978 4.5965 1.5933 1.3273 1.2273 6.9614 6.0537 14.4823 1.0894 1.0781 0.1038 0.1055 0.4800 1.0727 1.2438 0.3841 1.5888 0.9965 0.9799 1.2719 8.3612 9.6340 35.6452 6.0205 8.0997 40.5223 36.9939 53.2444 10.7454 123.2692 65.4796 28.6909 1.6106 71.7685 61.7294 37.3165 123.0906 786.0905 86.0341 12.8773 -0.01 0.06 -0.01 -0.28 0.18 0.02 -0.03 -0.18 0.01 -0.01 -0.19 -0.01 0.31 0.15 0.02 0.70 -0.04 -0.32 -0.07 -0.31 -0.05 0.06 -0.00 0.22 0.04 0.01 -0.14 0.02 -0.01 -0.09 -0.18 -0.00 0.12 0.09 0.00 -0.16 -0.00 -0.04 0.21 0.02 -0.01 0.89 -0.17 0.00 0.12 -0.25 0.06 -0.08 0.31 0.01 0.03 0.32 -0.06 0.01 -0.20 -0.01 -0.11 -0.38 -0.02 0.37 -0.20 -0.03 0.55 0.04 -0.11 -0.05 -0.05 0.02 -0.12 0.03 0.60 -0.04 -0.08 -0.42 0.02 0.09 -0.05 0.18 -0.12 -0.01 0.54 0.05 -0.10 -0.22 -0.07 -0.01 0.03 0.08 -0.08 -0.12 -0.31 0.06 0.37 0.17 -0.04 -0.11 0.07 0.11 -0.20 0.30 -0.29 0.62 -0.06 0.05 0.28 -0.02 -0.01 -0.08 -0.00 0.00 0.09 0.04 -0.04 -0.06 -0.04 0.01 0.01 0.03 0.05 -0.04 -0.04 -0.19 0.95 -0.01 -0.03 -0.15 0.31 -0.06 -0.01 -0.08 0.29 -0.00 -0.11 -0.05 0.11 -0.00 0.01 -0.04 -0.04 -0.24 -0.06 -0.69 0.12 0.31 0.29 -0.19 -0.10 0.02 0.01 -0.21 0.00 0.02 0.04 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.03 -0.03 0.06 0.19 -0.16 -0.05 -0.02 0.10 0.94 -0.01 0.00 0.05 0.02 0.08 -0.01 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.08 -0.08 -0.01 0.69 -0.63 0.02 0.05 0.25 -0.20 0.02 0.03 0.00 -0.07 -0.05 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.07 -0.04 -0.00 -0.12 0.07 0.05 0.17 0.97 -0.04 0.49 -0.00 0.03 -0.20 -0.24 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.24 0.28 -0.01 0.47 -0.15 0.02 0.49 -0.18 -0.02 0.05 0.57 0.01 -0.07 -0.18 -0.01 -0.00 0.04 0.01 -0.00 0.00 -0.01 0.06 -0.26 -0.01 -0.02 -0.31 0.18 -0.19 -0.63 -0.07 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.52 -0.02 0.52 -0.47 0.02 -0.44 -0.00 0.02 -0.01 0.13 -0.02 -0.07 -0.04 0.02 0.06 -0.08 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.98 -0.16 0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.06 -0.02 0.56 0.79 0.23 0.02 -0.00 0.00 6 8 7 8 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 6 8 7 8 7 1 1 12.00000 15.99491 14.00307 15.99491 14.00307 1.00783 1.00783 74.01163 159.78322 381.73520 507.92361 0.99958 0.02891 0.00267 -0.02893 0.99955 0.00768 -0.00245 -0.00776 0.99997 asymmetric 1 0.54207 0.22690 0.17053 11.29494 4.72773 3.55317 109528.5 342.57 524.43 628.23 861.56 982.52 1102.03 1482.40 1610.58 1908.22 2054.25 2364.63 2940.69 4406.52 5137.86 0.041717 0.046119 0.047063 0.014410 -299.004408 -299.000006 -298.999062 -299.031714 28.940 14.181 68.723 0.000 0.000 0.000 0.889 2.981 38.821 0.889 2.981 24.941 27.163 8.219 4.961 1 0.656 1.782 1.817 2 0.738 1.545 1.103 3 0.797 1.390 0.837 4 0.957 1.034 0.452 0.235320e-06 -6.628342 -15.262322 0.363258e+13 12.560216 28.920965 0.149232e-18 -18.826137 -43.348783 1 0.824235e+00 -0.083949 -0.193299 2 0.501343e+00 -0.299865 -0.690466 3 0.396966e+00 -0.401247 -0.923905 4 0.249662e+00 -0.602648 -1.387648 0.230367e+01 0.362420 0.834504 1 0.146404e+01 0.165552 0.381197 2 0.120806e+01 0.082087 0.189013 3 0.113842e+01 0.056303 0.129643 4 0.105887e+01 0.024841 0.057198 0.100000e+01 0.000000 0.000000 0.250267e+08 7.398404 17.035454 0.630074e+05 4.799391 11.051007 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6974 1.6343 0.7549 1.9306 -21.0958 -28.1182 -27.9717 2.1311 -0.0514 0.8310 4.6327 -2.3896 -2.2431 2.1311 -0.0514 0.8310 1.4846 6.9988 -0.7276 0.0035 1.6575 1.2391 -2.7656 -1.3004 1.3989 0.8324 -225.5284 -106.0531 -33.0154 1.5716 0.6784 11.2550 2.6970 2.1504 0.7801 -52.4318 -46.6095 -25.2415 1.2363 1.7858 -0.7233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -299.0461248 3.491E-9 6.361E-7 0.0417172 0.046119 3.4444579,-1.7766447,-1.6678133,1.5840912,-0.0371429,0.6182335 C01 [X(C1H2N2O2)] 0.2743491 0.6429717 0.2970269 0.8336696 -0.0896594 0.0088577 0.0561364 0.9887377 -0.0791788 0.0158811 -0.0499586 0.2307149 -0.8982086 -0.0391632 0.0346119 0.2061756 -0.9519398 -0.0033249 0.1950781 -0.1051155 -0.3602135 2.534822 0.0246016 0.0670611 -0.1096558 0.5466861 0.0170435 1.2305555 0.0040184 0.3111547 -1.6582038 -0.0020008 -0.0868907 0.083016 0.0245317 -0.0029342 -1.5099681 -0.000283 -0.0678256 -0.5852501 0.2777311 0.0014142 -0.3045676 -0.9380423 0.1046642 0.0936414 0.214349 -0.5018181 0.0096864 -0.2286184 -0.023032 0.0331842 0.2368339 -0.0357282 0.0612476 -0.0668296 0.2762337 -0.2365154 0.057109 -0.0020222 0.0357111 0.0931927 -0.0005416 -0.0864356 0.0038192 0.1117539 56.2360371|1.1116598|34.573739|-0.1912977|0.1050383|16.9554435 0.000000542 0.000000680 -0.000000145 -0.000000126 -0.000000277 0.000000473 -0.000000844 -0.000001560 0.000000493 -0.000000312 -0.000000504 0.000000166 0.000001267 0.000000298 -0.000000261 -0.000000745 0.000000796 -0.000000523 0.000000219 0.000000568 -0.000000204 72.0229 AuxInfo=1/0/N:1,5,2;3,4/CRV:1.3,2.2,3.1;1.1,2.1/rA:7nC3O1N1O1N2HH/rB:s1;;s3;s1;s5;s1;/rC:1.2861,-.1332,-.0421;.515,-1.1403,-.0461;-.9436,.0503,.4818;-1.775,.085,-.2797;.7509,1.0503,-.0954;1.3395,1.8421,.1473;2.3716,-.3058,.0175;