Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3658,1.4458,.0684;-1.2741,-1.1683,-.2382;.5943,-.2669,.6551;1.3788,.8717,1.112;1.2522,-1.5718,.6595;2.4974,1.2907,.1679;1.7642,-2.0377,-.6984;-.6455,-.1918,.1457;2.0258,1.7284,-1.2079;2.4118,-3.4095,-.5926;-3.036,1.0531,-.5181;-3.9644,.5436,.5652;1.8063,.6048,2.0809;.7191,1.7176,1.3066;.5693,-2.3163,1.0741;2.0868,-1.4996,1.3586;3.0284,2.1122,.6554;3.2246,.4799,.0759;.9436,-2.0749,-1.4168;2.4878,-1.3184,-1.0878;1.3519,2.5836,-1.145;2.8726,2.0198,-1.8304;1.4974,.9302,-1.7321;1.7045,-4.1571,-.2291;2.7772,-3.7474,-1.5624;3.2614,-3.3987,.0926;-3.4011,1.9986,-.9224;-2.9639,.3601,-1.355;-3.6087,-.3885,1.0015;-4.0745,1.2733,1.3668;-4.954,.3574,.1446; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 878.6834887517 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.988e-05 Time for diagonalization 0.148 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.226 sec 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3658,1.4458,.0684;-1.2741,-1.1683,-.2382;.5943,-.2669,.6551;1.3788,.8717,1.112;1.2522,-1.5718,.6595;2.4974,1.2907,.168;1.7642,-2.0377,-.6984;-.6455,-.1918,.1457;2.0258,1.7284,-1.2079;2.4118,-3.4095,-.5926;-3.036,1.0531,-.5181;-3.9644,.5436,.5652;1.8063,.6048,2.0809;.7191,1.7176,1.3066;.5693,-2.3163,1.0741;2.0868,-1.4996,1.3586;3.0284,2.1122,.6554;3.2246,.4799,.0759;.9436,-2.0749,-1.4168;2.4878,-1.3184,-1.0878;1.3519,2.5836,-1.145;2.8726,2.0198,-1.8304;1.4974,.9302,-1.7321;1.7045,-4.1571,-.2291;2.7772,-3.7474,-1.5624;3.2614,-3.3987,.0926;-3.4011,1.9986,-.9224;-2.9639,.3601,-1.355;-3.6087,-.3885,1.0015;-4.0745,1.2733,1.3668;-4.954,.3574,.1446; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3658,1.4458,.0684;-1.2741,-1.1683,-.2382;.5943,-.2669,.6551;1.3788,.8717,1.112;1.2522,-1.5718,.6595;2.4974,1.2907,.1679;1.7642,-2.0377,-.6984;-.6455,-.1918,.1457;2.0258,1.7284,-1.2079;2.4118,-3.4095,-.5926;-3.036,1.0531,-.5181;-3.9644,.5436,.5652;1.8063,.6048,2.0809;.7191,1.7176,1.3066;.5693,-2.3163,1.0741;2.0868,-1.4996,1.3586;3.0284,2.1122,.6554;3.2246,.4799,.0759;.9436,-2.0749,-1.4168;2.4878,-1.3184,-1.0878;1.3519,2.5836,-1.145;2.8726,2.0198,-1.8304;1.4974,.9302,-1.7321;1.7045,-4.1571,-.2291;2.7772,-3.7474,-1.5624;3.2614,-3.3987,.0926;-3.4011,1.9986,-.9224;-2.9639,.3601,-1.355;-3.6087,-.3885,1.0015;-4.0745,1.2733,1.3668;-4.954,.3574,.1446; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1834 GEPOL Volume 1510.4901 GEPOL Surface-area 872.8935 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -882.66741745 878.68348875 -1761.35090620 -2951.57252881 1190.22162261 -0.02004453 -1762.31543753 879.64802008 2.00343251 51.999923903473 51.999923903473 103.999847806946 -67.802981658919 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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146.3161 146.3478 147.0665 147.3597 147.8910 148.0066 148.1549 148.4802 148.6003 148.8159 149.0308 149.4566 149.5889 149.9242 150.2174 150.5433 150.7538 150.9063 151.8105 151.9220 152.4798 152.5697 152.6614 152.8502 153.0482 153.2350 153.4649 153.6853 154.2950 154.3944 154.7754 155.3383 155.7268 155.7950 156.2831 156.5502 157.0664 157.3113 157.7607 158.0696 158.3158 158.6799 158.8907 159.2190 159.6364 159.9356 160.8232 161.2040 162.8041 164.1775 166.1126 169.2775 170.1891 176.3571 177.4946 180.0455 183.2129 187.7236 188.6101 189.5189 190.6113 192.8151 194.9150 197.9486 201.1540 247.3434 258.3877 262.9591 544.2750 633.4746 636.7409 640.0488 640.4136 641.4152 642.6134 646.0619 646.2532 647.4553 903.1406 1199.0006 0.0000000 0 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 S O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.121658 -0.559575 -0.119727 -0.080265 -0.060875 -0.086260 -0.090785 0.316151 -0.291842 -0.277584 -0.065390 -0.264612 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