ChemShell job c 1-3,5-17,22-27 c def2-TZVPD h 4,18-21,28-31,34 h def2-TZVPD s 32-33,35-36 s def2-TZVPD uhf dft cam-b3lyp m4 rij c h s def2-TZVPD def2-TZVPD def2-TZVPD 6s3p3d1f 3s2p 6s6p3d1f 392.49539999999985 AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,36,33,35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSS/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s33;s17s35;/rC:-1.5931,-2.6487,-.4629;-2.7273,-1.8349,-.4989;-.2949,-2.0694,-.4354;-3.7074,-2.2981,-.5193;-2.6306,-.4383,-.5102;-.1724,-.6524,-.4361;-1.3353,.1627,-.4773;-3.7699,.3961,-.5486;-1.2262,1.5764,-.4776;-3.6399,1.7756,-.5531;-2.3892,2.3704,-.5179;1.1162,-.0623,-.3799;1.1887,1.3566,-.3931;.0718,2.1387,-.4381;.8637,-2.8981,-.4152;2.1825,-2.3128,-.3827;2.2666,-.8936,-.3105;.1747,3.2175,-.4469;-2.2942,3.4493,-.52;-4.7525,-.0594,-.5736;-4.5275,2.3953,-.5835;3.273,-3.2268,-.4519;.6956,-4.3092,-.4215;-1.7138,-4.065,-.4539;-.6149,-4.8584,-.4323;3.071,-4.6109,-.4642;1.8159,-5.1567,-.4255;3.9354,-5.2615,-.5141;1.68,-6.2306,-.4292;-.7197,-5.9367,-.429;-2.7048,-4.5028,-.4672;4.9803,-2.7662,-.5134;5.2361,-1.9072,-2.3093;2.1557,1.8378,-.3673;4.62,.2073,-1.8499;3.8051,-.1001,-.0204; c h s 22 10 4 52 11 72 37 9 46 def2-TZVPD def2-TZVPD def2-TZVPD [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] c1 c1(z) ChemShell job 2.44119156 -2.45674812 -1.28671641 2.33123321 -2.45861765 -1.27748574 Memory allocated for RI-J 718 MByte 2025-11-27T01:03:20.057 -2437.227407434 392.49539999999985 AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,36,33,35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSSHSS/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s33;s17s35;/rC:-1.5931,-2.6487,-.4629;-2.7273,-1.8349,-.4989;-.2949,-2.0694,-.4354;-3.7074,-2.2981,-.5193;-2.6306,-.4383,-.5102;-.1724,-.6524,-.4361;-1.3353,.1627,-.4773;-3.7699,.3961,-.5486;-1.2262,1.5764,-.4776;-3.6399,1.7756,-.5531;-2.3892,2.3704,-.5179;1.1162,-.0623,-.3799;1.1887,1.3566,-.3931;.0718,2.1387,-.4381;.8637,-2.8981,-.4152;2.1825,-2.3128,-.3827;2.2666,-.8936,-.3105;.1747,3.2175,-.4469;-2.2942,3.4493,-.52;-4.7525,-.0594,-.5736;-4.5275,2.3953,-.5835;3.273,-3.2268,-.4519;.6956,-4.3092,-.4215;-1.7138,-4.065,-.4539;-.6149,-4.8584,-.4323;3.071,-4.6109,-.4642;1.8159,-5.1567,-.4255;3.9354,-5.2615,-.5141;1.68,-6.2306,-.4292;-.7197,-5.9367,-.429;-2.7048,-4.5028,-.4672;4.9803,-2.7662,-.5134;5.2361,-1.9072,-2.3093;2.1557,1.8378,-.3673;4.62,.2073,-1.8499;3.8051,-.1001,-.0204; a 1088 104 1088 104 nppa 1082 nspa 92 nsph 32 nps 1400 npspher 560 disex 10.0000 disex2 5232.69 rsolv [A] 1.3000 routf 0.8500 phsran 0.0 ampran 0.10E-04 cavity closed epsilon 89.800 refind 1.300 fepsi 0.9833887 V1.0 V1.0 area 1219.33 volume 2786.77 cosmo 0.947223 correction 0.050309 total 0.997532 -2437.2274074335251 -2437.2328075255 -0.0677164424 -0.0731165344 c h s 2.00 1.30 2.16 1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 0.80874781 206.000000 -207.000000 -1.000000 1.000000 480.234041 -483.938806 -3.704765 -506.475235 508.280410 1.805175 -263.162063 264.709667 1.547604 11.1892 -152.979306 42.675203 7376.828125 -7551.316591 -174.488466 4742.535680 -4882.051029 -139.515349 620.542452 -765.476556 -144.934104 -2246.912241 2259.207614 12.295373 -1211.629288 1221.129499 9.500211 605.802421 -609.164523 -3.362102 alpha a 1-104 beta a 1-103