Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 31 32 O O N 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 H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0261,.4367,.4781;-.7749,1.1005,-1.2751;3.1952,-1.2936,.1698;-.1205,1.4868,.871;2.3109,.9503,.8146;2.2146,-.2541,-.109;1.2103,1.9785,.5817;4.5411,-.8461,-.1297;2.8904,-2.4691,-.6219;-3.0239,-.0789,-.41;-4.0469,-.8264,.4159;-.9504,1.0134,-.0709;-5.1488,-1.3821,-.4731;2.2795,.6214,1.8571;3.2631,1.4686,.6786;2.2824,.087,-1.1568;1.2282,-.7103,.0029;1.3948,2.8452,1.2164;1.2334,2.3397,-.4455;-.336,1.2839,1.8356;5.2483,-1.658,.0434;4.8384,-.0223,.5182;4.6642,-.5144,-1.1722;1.8901,-2.8347,-.3864;3.5944,-3.2705,-.395;2.9316,-2.2886,-1.7069;-2.5687,-.7496,-1.1418;-3.4962,.7436,-.9531;-3.5581,-1.642,.953;-4.4785,-.1604,1.166;-5.8735,-1.9461,.1125;-5.6883,-.5849,-.9855;-4.7481,-2.0534,-1.2337; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 843.1665701763 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 1.019e-04 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.256 sec 8 8 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0261,.4367,.4781;-.7749,1.1005,-1.2751;3.1952,-1.2936,.1698;-.1205,1.4868,.871;2.3109,.9503,.8146;2.2146,-.2541,-.109;1.2103,1.9785,.5817;4.5411,-.8461,-.1297;2.8904,-2.4691,-.6219;-3.0239,-.0789,-.41;-4.0469,-.8264,.4159;-.9504,1.0134,-.0709;-5.1488,-1.3821,-.4731;2.2795,.6214,1.8571;3.2631,1.4686,.6786;2.2824,.087,-1.1568;1.2282,-.7103,.0029;1.3948,2.8452,1.2164;1.2334,2.3397,-.4455;-.336,1.2839,1.8356;5.2483,-1.658,.0434;4.8384,-.0223,.5182;4.6642,-.5144,-1.1722;1.8901,-2.8347,-.3864;3.5944,-3.2705,-.395;2.9316,-2.2886,-1.7069;-2.5687,-.7496,-1.1418;-3.4962,.7436,-.9531;-3.5581,-1.642,.953;-4.4785,-.1604,1.166;-5.8735,-1.9461,.1125;-5.6883,-.5849,-.9855;-4.7481,-2.0534,-1.2337; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0261,.4367,.4781;-.7749,1.1005,-1.2751;3.1952,-1.2936,.1698;-.1205,1.4868,.871;2.3109,.9503,.8146;2.2146,-.2541,-.109;1.2103,1.9785,.5817;4.5411,-.8461,-.1297;2.8904,-2.4691,-.6219;-3.0239,-.0789,-.41;-4.0469,-.8264,.4159;-.9504,1.0134,-.0709;-5.1488,-1.3821,-.4731;2.2795,.6214,1.8571;3.2631,1.4686,.6786;2.2824,.087,-1.1568;1.2282,-.7103,.0029;1.3948,2.8452,1.2164;1.2334,2.3397,-.4455;-.336,1.2839,1.8356;5.2483,-1.658,.0434;4.8384,-.0223,.5182;4.6642,-.5144,-1.1722;1.8901,-2.8347,-.3864;3.5944,-3.2705,-.395;2.9316,-2.2886,-1.7069;-2.5687,-.7496,-1.1418;-3.4962,.7436,-.9531;-3.5581,-1.642,.953;-4.4785,-.1604,1.166;-5.8735,-1.9461,.1125;-5.6883,-.5849,-.9855;-4.7481,-2.0534,-1.2337; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2009 GEPOL Volume 1426.2887 GEPOL Surface-area 896.1744 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06109653 843.16657018 -1458.22766670 -2508.21634531 1049.98867861 -0.02717268 -1227.27089338 612.20979686 2.00465739 52.000165671279 52.000165671279 104.000331342557 -59.910848850804 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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123.4382 124.5043 124.8797 125.1013 125.7611 126.1384 126.2870 126.5580 127.3725 127.6032 127.7730 128.2436 128.8578 128.9483 129.2273 129.7937 130.1239 130.5501 131.1482 131.3718 131.6360 131.6918 131.9607 132.3817 132.5456 133.2681 133.7105 133.9350 134.6926 134.8796 135.1682 135.3096 135.6287 135.8687 136.3875 136.4739 136.7512 137.1302 137.2087 137.5903 137.8210 137.9104 138.6554 139.4367 139.5862 139.9772 140.3582 140.7652 140.9603 141.1420 141.5912 141.8116 142.2319 142.8453 143.4586 144.0085 144.1974 144.5946 144.7403 145.1736 145.4169 145.6307 146.0130 146.1607 146.5273 146.8136 147.4486 147.9854 148.1971 148.2711 148.5732 148.6649 148.9805 149.0794 149.4706 149.6271 149.7386 150.0358 150.2413 150.9712 151.3618 151.6768 151.9404 152.1356 152.5664 152.7824 152.8167 153.3744 153.7191 153.8452 154.0830 154.2047 154.5077 154.9773 155.4246 155.5649 155.7053 155.8628 156.1222 156.3801 156.7560 157.1737 157.6008 157.8337 158.1554 158.3194 158.6102 158.7816 158.9363 159.4784 159.6623 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